USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=12 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= 2.22 K(o=3.2,f=-5.3!) USER MOD Set 1.2: A 23 THR OG1 : rot -50:sc= 0.991 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -156:sc= 1.17 (180deg=-0.475!) USER MOD Set 2.2: A 18 TYR OH : rot 132:sc= 1.58 USER MOD Single : A 1 LYS N :NH3+ -152:sc= -0.693! (180deg=-1.68!) USER MOD Single : A 1 LYS NZ :NH3+ -140:sc= 1.22 (180deg=1.01) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -4:sc= 1.9 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0.779 K(o=0.78,f=-5.5!) USER MOD Single : A 24 ASN : amide:sc= 0.229 K(o=0.23,f=-0.56) USER MOD Single : A 26 SER OG : rot 25:sc= 0.517 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc=0.000584 USER MOD Single : A 101 NAG O3 : rot 151:sc= 0.0512 USER MOD Single : A 101 NAG O4 : rot -73:sc= 0.585 USER MOD Single : A 101 NAG O6 : rot 32:sc= 0.0146 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.464 2.066 -2.545 1.00 0.00 N ATOM 2 CA LYS A 1 -8.794 1.633 -3.030 1.00 0.00 C ATOM 3 C LYS A 1 -8.751 0.156 -3.414 1.00 0.00 C ATOM 4 O LYS A 1 -9.517 -0.603 -2.837 1.00 0.00 O ATOM 5 CB LYS A 1 -9.307 2.533 -4.168 1.00 0.00 C ATOM 6 CG LYS A 1 -9.574 3.961 -3.655 1.00 0.00 C ATOM 7 CD LYS A 1 -9.975 4.949 -4.763 1.00 0.00 C ATOM 8 CE LYS A 1 -8.872 5.244 -5.793 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.659 5.835 -5.177 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.578 2.851 -1.873 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.992 1.270 -2.071 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.886 2.381 -3.350 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.517 1.743 -2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.574 2.562 -4.974 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.223 2.114 -4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.366 3.927 -2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.679 4.332 -3.156 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.845 4.553 -5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.281 5.887 -4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.602 4.320 -6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.260 5.926 -6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.284 6.582 -5.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.903 6.242 -4.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.938 5.096 -5.051 1.00 0.00 H new ATOM 25 N LEU A 2 -7.804 -0.225 -4.284 1.00 0.00 N ATOM 26 CA LEU A 2 -7.391 -1.581 -4.675 1.00 0.00 C ATOM 27 C LEU A 2 -8.357 -2.358 -5.596 1.00 0.00 C ATOM 28 O LEU A 2 -9.487 -2.645 -5.202 1.00 0.00 O ATOM 29 CB LEU A 2 -7.078 -2.447 -3.436 1.00 0.00 C ATOM 30 CG LEU A 2 -6.044 -1.872 -2.455 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.700 -2.932 -1.411 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.757 -1.432 -3.146 1.00 0.00 C ATOM 0 H LEU A 2 -7.255 0.477 -4.780 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.498 -1.401 -5.274 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.008 -2.619 -2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.724 -3.420 -3.777 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.491 -0.991 -1.995 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.967 -2.530 -0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.602 -3.214 -0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.285 -3.810 -1.907 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.064 -1.034 -2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.302 -2.287 -3.647 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.984 -0.660 -3.881 1.00 0.00 H new ATOM 44 N PRO A 3 -7.911 -2.754 -6.807 1.00 0.00 N ATOM 45 CA PRO A 3 -8.645 -3.688 -7.664 1.00 0.00 C ATOM 46 C PRO A 3 -8.591 -5.132 -7.098 1.00 0.00 C ATOM 47 O PRO A 3 -7.848 -5.401 -6.147 1.00 0.00 O ATOM 48 CB PRO A 3 -7.970 -3.612 -9.044 1.00 0.00 C ATOM 49 CG PRO A 3 -7.140 -2.332 -9.012 1.00 0.00 C ATOM 50 CD PRO A 3 -6.798 -2.163 -7.536 1.00 0.00 C ATOM 0 HA PRO A 3 -9.701 -3.424 -7.721 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.342 -4.484 -9.224 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.710 -3.582 -9.844 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.242 -2.421 -9.624 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.703 -1.480 -9.393 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.860 -2.661 -7.291 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.676 -1.111 -7.280 1.00 0.00 H new ATOM 58 N PRO A 4 -9.302 -6.103 -7.707 1.00 0.00 N ATOM 59 CA PRO A 4 -9.204 -7.524 -7.361 1.00 0.00 C ATOM 60 C PRO A 4 -7.761 -8.060 -7.294 1.00 0.00 C ATOM 61 O PRO A 4 -6.963 -7.868 -8.213 1.00 0.00 O ATOM 62 CB PRO A 4 -10.029 -8.261 -8.422 1.00 0.00 C ATOM 63 CG PRO A 4 -11.068 -7.222 -8.840 1.00 0.00 C ATOM 64 CD PRO A 4 -10.286 -5.913 -8.763 1.00 0.00 C ATOM 0 HA PRO A 4 -9.582 -7.685 -6.351 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.413 -8.576 -9.264 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.497 -9.158 -8.017 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.446 -7.409 -9.845 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.929 -7.219 -8.171 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.802 -5.690 -9.714 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.946 -5.075 -8.537 1.00 0.00 H new ATOM 72 N GLY A 5 -7.432 -8.749 -6.193 1.00 0.00 N ATOM 73 CA GLY A 5 -6.157 -9.450 -5.997 1.00 0.00 C ATOM 74 C GLY A 5 -5.014 -8.609 -5.417 1.00 0.00 C ATOM 75 O GLY A 5 -3.963 -9.171 -5.112 1.00 0.00 O ATOM 0 H GLY A 5 -8.061 -8.836 -5.395 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.329 -10.299 -5.336 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.835 -9.853 -6.957 1.00 0.00 H new ATOM 79 N TRP A 6 -5.196 -7.290 -5.268 1.00 0.00 N ATOM 80 CA TRP A 6 -4.224 -6.379 -4.662 1.00 0.00 C ATOM 81 C TRP A 6 -4.364 -6.350 -3.132 1.00 0.00 C ATOM 82 O TRP A 6 -5.472 -6.201 -2.620 1.00 0.00 O ATOM 83 CB TRP A 6 -4.438 -4.980 -5.245 1.00 0.00 C ATOM 84 CG TRP A 6 -4.165 -4.809 -6.710 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.990 -5.179 -7.714 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.015 -4.187 -7.357 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.448 -4.814 -8.930 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.233 -4.186 -8.768 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.798 -3.644 -6.896 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.306 -3.654 -9.676 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.855 -3.128 -7.801 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.107 -3.116 -9.183 1.00 0.00 C ATOM 0 H TRP A 6 -6.047 -6.818 -5.575 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.217 -6.728 -4.888 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.471 -4.687 -5.055 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.803 -4.283 -4.698 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.935 -5.686 -7.584 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.891 -4.987 -9.833 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.589 -3.625 -5.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.511 -3.658 -10.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.079 -2.734 -7.428 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.381 -2.695 -9.863 1.00 0.00 H new ATOM 103 N GLU A 7 -3.249 -6.478 -2.399 1.00 0.00 N ATOM 104 CA GLU A 7 -3.238 -6.543 -0.927 1.00 0.00 C ATOM 105 C GLU A 7 -1.940 -5.911 -0.353 1.00 0.00 C ATOM 106 O GLU A 7 -0.940 -5.799 -1.061 1.00 0.00 O ATOM 107 CB GLU A 7 -3.453 -8.025 -0.558 1.00 0.00 C ATOM 108 CG GLU A 7 -4.051 -8.306 0.827 1.00 0.00 C ATOM 109 CD GLU A 7 -3.060 -8.037 1.954 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.040 -8.765 2.001 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.287 -7.040 2.675 1.00 0.00 O ATOM 0 H GLU A 7 -2.319 -6.540 -2.814 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.035 -5.953 -0.475 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.105 -8.472 -1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.493 -8.536 -0.625 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.936 -7.686 0.970 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.378 -9.345 0.875 1.00 0.00 H new ATOM 118 N LYS A 8 -1.940 -5.458 0.910 1.00 0.00 N ATOM 119 CA LYS A 8 -0.891 -4.648 1.557 1.00 0.00 C ATOM 120 C LYS A 8 0.439 -5.393 1.769 1.00 0.00 C ATOM 121 O LYS A 8 0.460 -6.556 2.167 1.00 0.00 O ATOM 122 CB LYS A 8 -1.465 -4.169 2.903 1.00 0.00 C ATOM 123 CG LYS A 8 -0.661 -3.040 3.568 1.00 0.00 C ATOM 124 CD LYS A 8 -1.339 -2.619 4.882 1.00 0.00 C ATOM 125 CE LYS A 8 -0.582 -1.484 5.578 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.932 -0.155 5.027 1.00 0.00 N ATOM 0 H LYS A 8 -2.714 -5.657 1.544 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.638 -3.818 0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.488 -3.827 2.747 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.513 -5.017 3.587 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.358 -3.374 3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.591 -2.186 2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.361 -2.301 4.677 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.400 -3.478 5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.804 -1.503 6.645 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.491 -1.648 5.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.154 0.511 5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.089 -0.235 4.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.799 0.193 5.484 1.00 0.00 H new ATOM 140 N ARG A 9 1.561 -4.689 1.564 1.00 0.00 N ATOM 141 CA ARG A 9 2.952 -5.130 1.774 1.00 0.00 C ATOM 142 C ARG A 9 3.815 -3.970 2.307 1.00 0.00 C ATOM 143 O ARG A 9 3.354 -2.830 2.413 1.00 0.00 O ATOM 144 CB ARG A 9 3.564 -5.595 0.438 1.00 0.00 C ATOM 145 CG ARG A 9 2.865 -6.696 -0.365 1.00 0.00 C ATOM 146 CD ARG A 9 2.739 -8.045 0.363 1.00 0.00 C ATOM 147 NE ARG A 9 1.345 -8.509 0.491 1.00 0.00 N ATOM 148 CZ ARG A 9 0.711 -9.449 -0.197 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.229 -10.040 -1.247 1.00 0.00 N ATOM 150 NH2 ARG A 9 -0.485 -9.842 0.145 1.00 0.00 N ATOM 0 H ARG A 9 1.520 -3.729 1.223 1.00 0.00 H new ATOM 0 HA ARG A 9 2.937 -5.947 2.496 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.645 -4.720 -0.207 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.579 -5.934 0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.867 -6.351 -0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.412 -6.851 -1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.317 -8.796 -0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.178 -7.957 1.357 1.00 0.00 H new ATOM 0 HE ARG A 9 0.791 -8.042 1.209 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.162 -9.782 -1.569 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.699 -10.758 -1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.947 -9.425 0.953 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.958 -10.566 -0.396 1.00 0.00 H new ATOM 164 N MET A 10 5.107 -4.238 2.538 1.00 0.00 N ATOM 165 CA MET A 10 6.100 -3.236 2.923 1.00 0.00 C ATOM 166 C MET A 10 7.515 -3.669 2.513 1.00 0.00 C ATOM 167 O MET A 10 7.860 -4.850 2.541 1.00 0.00 O ATOM 168 CB MET A 10 6.008 -2.920 4.429 1.00 0.00 C ATOM 169 CG MET A 10 6.539 -4.011 5.370 1.00 0.00 C ATOM 170 SD MET A 10 8.324 -3.935 5.692 1.00 0.00 S ATOM 171 CE MET A 10 8.518 -5.425 6.702 1.00 0.00 C ATOM 0 H MET A 10 5.495 -5.178 2.460 1.00 0.00 H new ATOM 0 HA MET A 10 5.879 -2.315 2.383 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.558 -1.999 4.623 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.965 -2.727 4.678 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.009 -3.941 6.320 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.302 -4.986 4.944 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.563 -5.535 6.991 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.901 -5.341 7.597 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.207 -6.297 6.127 1.00 0.00 H new ATOM 181 N PHE A 11 8.293 -2.696 2.039 1.00 0.00 N ATOM 182 CA PHE A 11 9.713 -2.784 1.733 1.00 0.00 C ATOM 183 C PHE A 11 10.522 -2.609 3.025 1.00 0.00 C ATOM 184 O PHE A 11 10.293 -1.647 3.761 1.00 0.00 O ATOM 185 CB PHE A 11 10.075 -1.673 0.738 1.00 0.00 C ATOM 186 CG PHE A 11 9.469 -1.794 -0.647 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.880 -2.842 -1.496 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.572 -0.818 -1.129 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.382 -2.932 -2.808 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.093 -0.900 -2.450 1.00 0.00 C ATOM 191 CZ PHE A 11 8.489 -1.958 -3.285 1.00 0.00 C ATOM 0 H PHE A 11 7.920 -1.766 1.848 1.00 0.00 H new ATOM 0 HA PHE A 11 9.943 -3.756 1.296 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.769 -0.718 1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.160 -1.644 0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.582 -3.580 -1.136 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.254 -0.010 -0.487 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.685 -3.748 -3.447 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.417 -0.145 -2.824 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.107 -2.023 -4.293 1.00 0.00 H new ATOM 201 N ALA A 12 11.483 -3.506 3.285 1.00 0.00 N ATOM 202 CA ALA A 12 12.275 -3.522 4.521 1.00 0.00 C ATOM 203 C ALA A 12 13.091 -2.236 4.770 1.00 0.00 C ATOM 204 O ALA A 12 13.331 -1.877 5.919 1.00 0.00 O ATOM 205 CB ALA A 12 13.188 -4.753 4.492 1.00 0.00 C ATOM 0 H ALA A 12 11.735 -4.250 2.634 1.00 0.00 H new ATOM 0 HA ALA A 12 11.577 -3.571 5.356 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.786 -4.784 5.403 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.580 -5.655 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.848 -4.696 3.626 1.00 0.00 H new ATOM 211 N ASN A 13 13.466 -1.509 3.710 1.00 0.00 N ATOM 212 CA ASN A 13 14.056 -0.167 3.761 1.00 0.00 C ATOM 213 C ASN A 13 13.046 0.943 4.148 1.00 0.00 C ATOM 214 O ASN A 13 13.410 2.116 4.155 1.00 0.00 O ATOM 215 CB ASN A 13 14.804 0.115 2.437 1.00 0.00 C ATOM 216 CG ASN A 13 13.973 -0.141 1.184 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.513 -1.262 0.983 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.739 0.891 0.380 1.00 0.00 N ATOM 0 H ASN A 13 13.362 -1.854 2.756 1.00 0.00 H new ATOM 0 HA ASN A 13 14.780 -0.146 4.575 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.136 1.153 2.434 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.699 -0.506 2.399 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.144 1.803 0.590 1.00 0.00 H new ATOM 224 N GLY A 14 11.792 0.591 4.469 1.00 0.00 N ATOM 225 CA GLY A 14 10.786 1.474 5.057 1.00 0.00 C ATOM 226 C GLY A 14 9.829 2.113 4.055 1.00 0.00 C ATOM 227 O GLY A 14 9.795 3.338 3.941 1.00 0.00 O ATOM 0 H GLY A 14 11.442 -0.355 4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.204 0.906 5.782 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.295 2.265 5.607 1.00 0.00 H new ATOM 231 N THR A 15 9.030 1.334 3.310 1.00 0.00 N ATOM 232 CA THR A 15 7.951 1.915 2.483 1.00 0.00 C ATOM 233 C THR A 15 6.816 0.917 2.272 1.00 0.00 C ATOM 234 O THR A 15 7.066 -0.229 1.916 1.00 0.00 O ATOM 235 CB THR A 15 8.524 2.425 1.151 1.00 0.00 C ATOM 236 OG1 THR A 15 9.332 3.546 1.415 1.00 0.00 O ATOM 237 CG2 THR A 15 7.484 2.917 0.149 1.00 0.00 C ATOM 0 H THR A 15 9.104 0.318 3.260 1.00 0.00 H new ATOM 0 HA THR A 15 7.524 2.766 3.013 1.00 0.00 H new ATOM 0 HB THR A 15 9.045 1.570 0.720 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.281 3.769 2.368 1.00 0.00 H new ATOM 0 HG21 THR A 15 7.985 3.256 -0.758 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.801 2.103 -0.096 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.922 3.744 0.584 1.00 0.00 H new ATOM 245 N VAL A 16 5.566 1.352 2.457 1.00 0.00 N ATOM 246 CA VAL A 16 4.368 0.504 2.343 1.00 0.00 C ATOM 247 C VAL A 16 3.788 0.622 0.937 1.00 0.00 C ATOM 248 O VAL A 16 3.753 1.706 0.359 1.00 0.00 O ATOM 249 CB VAL A 16 3.330 0.919 3.410 1.00 0.00 C ATOM 250 CG1 VAL A 16 1.877 0.525 3.104 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.699 0.269 4.749 1.00 0.00 C ATOM 0 H VAL A 16 5.351 2.320 2.695 1.00 0.00 H new ATOM 0 HA VAL A 16 4.637 -0.538 2.517 1.00 0.00 H new ATOM 0 HB VAL A 16 3.368 2.008 3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.230 0.862 3.914 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.562 0.991 2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.806 -0.559 3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.970 0.558 5.507 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.698 -0.815 4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.691 0.602 5.054 1.00 0.00 H new ATOM 261 N TYR A 17 3.312 -0.506 0.406 1.00 0.00 N ATOM 262 CA TYR A 17 2.691 -0.606 -0.913 1.00 0.00 C ATOM 263 C TYR A 17 1.615 -1.691 -0.919 1.00 0.00 C ATOM 264 O TYR A 17 1.378 -2.364 0.084 1.00 0.00 O ATOM 265 CB TYR A 17 3.761 -0.885 -1.986 1.00 0.00 C ATOM 266 CG TYR A 17 4.515 -2.193 -1.828 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.616 -2.229 -0.954 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.154 -3.350 -2.554 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.384 -3.397 -0.826 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.920 -4.526 -2.424 1.00 0.00 C ATOM 271 CZ TYR A 17 6.043 -4.548 -1.568 1.00 0.00 C ATOM 272 OH TYR A 17 6.764 -5.692 -1.427 1.00 0.00 O ATOM 0 H TYR A 17 3.350 -1.399 0.897 1.00 0.00 H new ATOM 0 HA TYR A 17 2.211 0.344 -1.147 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.281 -0.878 -2.964 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.481 -0.067 -1.978 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.872 -1.352 -0.378 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.294 -3.333 -3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.235 -3.415 -0.161 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.648 -5.411 -2.980 1.00 0.00 H new ATOM 0 HH TYR A 17 6.393 -6.387 -2.010 1.00 0.00 H new ATOM 282 N TYR A 18 0.981 -1.867 -2.076 1.00 0.00 N ATOM 283 CA TYR A 18 -0.056 -2.854 -2.324 1.00 0.00 C ATOM 284 C TYR A 18 0.341 -3.672 -3.553 1.00 0.00 C ATOM 285 O TYR A 18 0.747 -3.129 -4.583 1.00 0.00 O ATOM 286 CB TYR A 18 -1.408 -2.139 -2.430 1.00 0.00 C ATOM 287 CG TYR A 18 -1.696 -1.330 -1.175 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.142 -0.042 -1.026 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.402 -1.913 -0.107 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.199 0.616 0.213 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.527 -1.226 1.113 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.893 0.023 1.289 1.00 0.00 C ATOM 293 OH TYR A 18 -1.975 0.660 2.487 1.00 0.00 O ATOM 0 H TYR A 18 1.188 -1.300 -2.898 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.163 -3.566 -1.505 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.408 -1.481 -3.299 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.200 -2.872 -2.584 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.671 0.441 -1.869 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.848 -2.889 -0.225 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.714 1.572 0.342 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.108 -1.654 1.916 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.905 0.659 2.795 1.00 0.00 H new ATOM 303 N PHE A 19 0.272 -4.993 -3.409 1.00 0.00 N ATOM 304 CA PHE A 19 0.786 -5.992 -4.332 1.00 0.00 C ATOM 305 C PHE A 19 -0.336 -6.897 -4.826 1.00 0.00 C ATOM 306 O PHE A 19 -1.081 -7.472 -4.030 1.00 0.00 O ATOM 307 CB PHE A 19 1.837 -6.804 -3.582 1.00 0.00 C ATOM 308 CG PHE A 19 2.572 -7.863 -4.377 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.783 -7.550 -5.020 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.088 -9.184 -4.405 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.523 -8.557 -5.660 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.836 -10.196 -5.033 1.00 0.00 C ATOM 313 CZ PHE A 19 4.060 -9.884 -5.649 1.00 0.00 C ATOM 0 H PHE A 19 -0.172 -5.416 -2.594 1.00 0.00 H new ATOM 0 HA PHE A 19 1.223 -5.513 -5.208 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.574 -6.112 -3.173 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.352 -7.290 -2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.145 -6.532 -5.021 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.141 -9.421 -3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.448 -8.312 -6.161 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.470 -11.212 -5.042 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.645 -10.664 -6.114 1.00 0.00 H new ATOM 323 N ASN A 20 -0.440 -7.033 -6.144 1.00 0.00 N ATOM 324 CA ASN A 20 -1.340 -7.964 -6.791 1.00 0.00 C ATOM 325 C ASN A 20 -0.762 -9.385 -6.763 1.00 0.00 C ATOM 326 O ASN A 20 -0.034 -9.782 -7.676 1.00 0.00 O ATOM 327 CB ASN A 20 -1.614 -7.477 -8.214 1.00 0.00 C ATOM 328 CG ASN A 20 -2.708 -8.316 -8.839 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.432 -9.356 -9.419 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.954 -7.916 -8.696 1.00 0.00 N ATOM 0 H ASN A 20 0.114 -6.484 -6.801 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.287 -8.005 -6.253 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.911 -6.428 -8.199 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.705 -7.543 -8.812 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.717 -8.478 -9.074 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.157 -7.044 -8.208 1.00 0.00 H new ATOM 337 N HIS A 21 -1.112 -10.187 -5.751 1.00 0.00 N ATOM 338 CA HIS A 21 -0.647 -11.581 -5.652 1.00 0.00 C ATOM 339 C HIS A 21 -1.310 -12.555 -6.652 1.00 0.00 C ATOM 340 O HIS A 21 -1.316 -13.761 -6.423 1.00 0.00 O ATOM 341 CB HIS A 21 -0.611 -12.060 -4.185 1.00 0.00 C ATOM 342 CG HIS A 21 -1.832 -11.805 -3.340 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.795 -11.326 -2.026 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.124 -12.053 -3.699 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.078 -11.291 -1.629 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.896 -11.714 -2.610 1.00 0.00 N ATOM 0 H HIS A 21 -1.718 -9.896 -4.984 1.00 0.00 H new ATOM 0 HA HIS A 21 0.389 -11.589 -5.991 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.421 -13.133 -4.186 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.241 -11.586 -3.697 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.472 -12.438 -4.646 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.408 -10.967 -0.653 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.913 -11.773 -2.556 1.00 0.00 H new ATOM 354 N ILE A 22 -1.847 -12.042 -7.770 1.00 0.00 N ATOM 355 CA ILE A 22 -2.320 -12.824 -8.924 1.00 0.00 C ATOM 356 C ILE A 22 -1.389 -12.587 -10.141 1.00 0.00 C ATOM 357 O ILE A 22 -1.340 -13.412 -11.049 1.00 0.00 O ATOM 358 CB ILE A 22 -3.815 -12.509 -9.215 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.676 -12.698 -7.938 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.354 -13.382 -10.366 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.177 -12.431 -8.117 1.00 0.00 C ATOM 0 H ILE A 22 -1.968 -11.038 -7.900 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.273 -13.889 -8.698 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.882 -11.466 -9.524 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.545 -13.719 -7.579 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.295 -12.035 -7.161 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.401 -13.140 -10.547 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.776 -13.190 -11.270 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.267 -14.434 -10.096 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.690 -12.590 -7.169 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.327 -11.402 -8.443 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.581 -13.111 -8.867 1.00 0.00 H new ATOM 373 N THR A 23 -0.602 -11.498 -10.143 1.00 0.00 N ATOM 374 CA THR A 23 0.258 -11.074 -11.268 1.00 0.00 C ATOM 375 C THR A 23 1.679 -10.673 -10.865 1.00 0.00 C ATOM 376 O THR A 23 2.570 -10.712 -11.713 1.00 0.00 O ATOM 377 CB THR A 23 -0.343 -9.859 -11.990 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.487 -8.802 -11.066 1.00 0.00 O ATOM 379 CG2 THR A 23 -1.701 -10.143 -12.635 1.00 0.00 C ATOM 0 H THR A 23 -0.543 -10.869 -9.342 1.00 0.00 H new ATOM 0 HA THR A 23 0.309 -11.956 -11.906 1.00 0.00 H new ATOM 0 HB THR A 23 0.343 -9.598 -12.796 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.943 -9.129 -10.263 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.066 -9.241 -13.127 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.595 -10.940 -13.371 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.411 -10.450 -11.867 1.00 0.00 H new ATOM 387 N ASN A 24 1.898 -10.311 -9.593 1.00 0.00 N ATOM 388 CA ASN A 24 3.095 -9.701 -9.005 1.00 0.00 C ATOM 389 C ASN A 24 3.207 -8.179 -9.242 1.00 0.00 C ATOM 390 O ASN A 24 4.247 -7.604 -8.923 1.00 0.00 O ATOM 391 CB ASN A 24 4.397 -10.452 -9.362 1.00 0.00 C ATOM 392 CG ASN A 24 4.316 -11.959 -9.170 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.546 -12.484 -8.092 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.991 -12.685 -10.220 1.00 0.00 N ATOM 0 H ASN A 24 1.175 -10.451 -8.887 1.00 0.00 H new ATOM 0 HA ASN A 24 2.959 -9.815 -7.930 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.652 -10.242 -10.401 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.209 -10.061 -8.749 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.929 -13.700 -10.139 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.802 -12.232 -11.114 1.00 0.00 H new ATOM 401 N ALA A 25 2.174 -7.505 -9.780 1.00 0.00 N ATOM 402 CA ALA A 25 2.201 -6.039 -9.879 1.00 0.00 C ATOM 403 C ALA A 25 2.225 -5.368 -8.484 1.00 0.00 C ATOM 404 O ALA A 25 1.689 -5.920 -7.525 1.00 0.00 O ATOM 405 CB ALA A 25 0.997 -5.577 -10.708 1.00 0.00 C ATOM 0 H ALA A 25 1.328 -7.943 -10.145 1.00 0.00 H new ATOM 0 HA ALA A 25 3.120 -5.732 -10.378 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.006 -4.490 -10.788 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.052 -6.015 -11.705 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.076 -5.897 -10.221 1.00 0.00 H new ATOM 411 N SER A 26 2.807 -4.166 -8.366 1.00 0.00 N ATOM 412 CA SER A 26 2.966 -3.441 -7.091 1.00 0.00 C ATOM 413 C SER A 26 2.784 -1.931 -7.258 1.00 0.00 C ATOM 414 O SER A 26 3.438 -1.342 -8.120 1.00 0.00 O ATOM 415 CB SER A 26 4.360 -3.683 -6.504 1.00 0.00 C ATOM 416 OG SER A 26 5.348 -3.212 -7.402 1.00 0.00 O ATOM 0 H SER A 26 3.188 -3.659 -9.165 1.00 0.00 H new ATOM 0 HA SER A 26 2.193 -3.823 -6.424 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.454 -3.173 -5.545 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.505 -4.747 -6.315 1.00 0.00 H new ATOM 0 HG SER A 26 4.965 -2.513 -7.972 1.00 0.00 H new ATOM 422 N GLN A 27 1.956 -1.308 -6.412 1.00 0.00 N ATOM 423 CA GLN A 27 1.612 0.114 -6.486 1.00 0.00 C ATOM 424 C GLN A 27 1.337 0.688 -5.084 1.00 0.00 C ATOM 425 O GLN A 27 0.922 -0.028 -4.176 1.00 0.00 O ATOM 426 CB GLN A 27 0.386 0.245 -7.410 1.00 0.00 C ATOM 427 CG GLN A 27 0.052 1.687 -7.818 1.00 0.00 C ATOM 428 CD GLN A 27 -1.046 1.736 -8.879 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.841 2.188 -9.993 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.246 1.272 -8.582 1.00 0.00 N ATOM 0 H GLN A 27 1.497 -1.791 -5.640 1.00 0.00 H new ATOM 0 HA GLN A 27 2.443 0.690 -6.892 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.560 -0.344 -8.311 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.480 -0.188 -6.909 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.266 2.249 -6.940 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.949 2.174 -8.200 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.430 0.891 -7.654 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.989 1.294 -9.281 1.00 0.00 H new ATOM 439 N PHE A 28 1.529 1.999 -4.906 1.00 0.00 N ATOM 440 CA PHE A 28 1.349 2.696 -3.622 1.00 0.00 C ATOM 441 C PHE A 28 -0.107 3.135 -3.339 1.00 0.00 C ATOM 442 O PHE A 28 -0.367 3.823 -2.355 1.00 0.00 O ATOM 443 CB PHE A 28 2.320 3.884 -3.582 1.00 0.00 C ATOM 444 CG PHE A 28 3.764 3.487 -3.826 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.431 2.685 -2.883 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.431 3.879 -5.002 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.757 2.284 -3.105 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.760 3.475 -5.226 1.00 0.00 C ATOM 449 CZ PHE A 28 6.426 2.677 -4.277 1.00 0.00 C ATOM 0 H PHE A 28 1.819 2.619 -5.662 1.00 0.00 H new ATOM 0 HA PHE A 28 1.574 1.991 -2.822 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.020 4.615 -4.332 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.244 4.374 -2.611 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.920 2.376 -1.983 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.922 4.490 -5.733 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.265 1.672 -2.374 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.270 3.778 -6.128 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.447 2.368 -4.449 1.00 0.00 H new ATOM 459 N GLU A 29 -1.058 2.764 -4.206 1.00 0.00 N ATOM 460 CA GLU A 29 -2.478 3.136 -4.130 1.00 0.00 C ATOM 461 C GLU A 29 -3.121 2.529 -2.867 1.00 0.00 C ATOM 462 O GLU A 29 -3.328 1.322 -2.793 1.00 0.00 O ATOM 463 CB GLU A 29 -3.150 2.674 -5.440 1.00 0.00 C ATOM 464 CG GLU A 29 -4.470 3.372 -5.787 1.00 0.00 C ATOM 465 CD GLU A 29 -5.633 2.982 -4.878 1.00 0.00 C ATOM 466 OE1 GLU A 29 -6.060 1.806 -4.874 1.00 0.00 O ATOM 467 OE2 GLU A 29 -6.172 3.871 -4.179 1.00 0.00 O ATOM 0 H GLU A 29 -0.852 2.173 -5.012 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.607 4.214 -4.037 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.450 2.829 -6.261 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.332 1.601 -5.375 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.325 4.451 -5.732 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.733 3.138 -6.818 1.00 0.00 H new ATOM 474 N ARG A 30 -3.461 3.365 -1.875 1.00 0.00 N ATOM 475 CA ARG A 30 -3.871 2.918 -0.534 1.00 0.00 C ATOM 476 C ARG A 30 -5.401 2.872 -0.294 1.00 0.00 C ATOM 477 O ARG A 30 -6.115 3.790 -0.700 1.00 0.00 O ATOM 478 CB ARG A 30 -3.120 3.803 0.484 1.00 0.00 C ATOM 479 CG ARG A 30 -3.612 3.609 1.922 1.00 0.00 C ATOM 480 CD ARG A 30 -2.641 4.067 3.011 1.00 0.00 C ATOM 481 NE ARG A 30 -3.112 3.604 4.329 1.00 0.00 N ATOM 482 CZ ARG A 30 -4.148 4.035 5.034 1.00 0.00 C ATOM 483 NH1 ARG A 30 -4.880 5.065 4.686 1.00 0.00 N ATOM 484 NH2 ARG A 30 -4.477 3.372 6.110 1.00 0.00 N ATOM 0 H ARG A 30 -3.459 4.379 -1.981 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.596 1.870 -0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.055 3.578 0.437 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.237 4.850 0.204 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.550 4.150 2.044 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.831 2.552 2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.645 3.672 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.560 5.154 3.005 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.569 2.853 4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.663 5.580 3.833 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.667 5.352 5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.942 2.549 6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.269 3.678 6.675 1.00 0.00 H new ATOM 498 N PRO A 31 -5.946 1.792 0.317 1.00 0.00 N ATOM 499 CA PRO A 31 -7.329 1.698 0.806 1.00 0.00 C ATOM 500 C PRO A 31 -7.443 2.334 2.213 1.00 0.00 C ATOM 501 O PRO A 31 -6.641 3.186 2.584 1.00 0.00 O ATOM 502 CB PRO A 31 -7.621 0.190 0.801 1.00 0.00 C ATOM 503 CG PRO A 31 -6.286 -0.399 1.244 1.00 0.00 C ATOM 504 CD PRO A 31 -5.272 0.523 0.571 1.00 0.00 C ATOM 0 HA PRO A 31 -8.051 2.239 0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.428 -0.071 1.486 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.914 -0.164 -0.187 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.181 -0.393 2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.172 -1.433 0.918 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.402 0.671 1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.912 0.085 -0.360 1.00 0.00 H new ATOM 512 N SER A 32 -8.424 1.928 3.027 1.00 0.00 N ATOM 513 CA SER A 32 -8.511 2.319 4.442 1.00 0.00 C ATOM 514 C SER A 32 -7.313 1.864 5.297 1.00 0.00 C ATOM 515 O SER A 32 -7.036 2.500 6.317 1.00 0.00 O ATOM 516 CB SER A 32 -9.808 1.761 5.037 1.00 0.00 C ATOM 517 OG SER A 32 -9.908 0.375 4.762 1.00 0.00 O ATOM 0 H SER A 32 -9.183 1.317 2.724 1.00 0.00 H new ATOM 0 HA SER A 32 -8.500 3.409 4.464 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.826 1.929 6.114 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.666 2.287 4.618 1.00 0.00 H new ATOM 0 HG SER A 32 -10.738 0.024 5.147 1.00 0.00 H new ATOM 523 N GLY A 33 -6.589 0.813 4.874 1.00 0.00 N ATOM 524 CA GLY A 33 -5.465 0.172 5.574 1.00 0.00 C ATOM 525 C GLY A 33 -4.107 0.424 4.929 1.00 0.00 C ATOM 526 O GLY A 33 -3.857 -0.046 3.801 1.00 0.00 O ATOM 527 OXT GLY A 33 -3.255 1.079 5.573 1.00 0.00 O ATOM 0 H GLY A 33 -6.786 0.362 3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -5.439 0.531 6.603 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.642 -0.903 5.616 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.599 0.904 -0.518 1.00 0.00 C HETATM 533 C2 NAG A 101 12.188 2.328 -0.950 1.00 0.00 C HETATM 534 C3 NAG A 101 10.984 2.181 -1.889 1.00 0.00 C HETATM 535 C4 NAG A 101 11.376 1.353 -3.116 1.00 0.00 C HETATM 536 C5 NAG A 101 11.861 -0.033 -2.663 1.00 0.00 C HETATM 537 C6 NAG A 101 12.316 -0.973 -3.775 1.00 0.00 C HETATM 538 C7 NAG A 101 12.787 3.813 0.914 1.00 0.00 C HETATM 539 C8 NAG A 101 12.268 4.826 1.940 1.00 0.00 C HETATM 540 N2 NAG A 101 11.863 3.179 0.195 1.00 0.00 N HETATM 541 O3 NAG A 101 10.522 3.463 -2.354 1.00 0.00 O HETATM 542 O4 NAG A 101 10.200 1.226 -3.942 1.00 0.00 O HETATM 543 O5 NAG A 101 12.986 0.155 -1.721 1.00 0.00 O HETATM 544 O6 NAG A 101 13.420 -0.366 -4.457 1.00 0.00 O HETATM 545 O7 NAG A 101 13.987 3.580 0.771 1.00 0.00 O HETATM 0 HO6 NAG A 101 13.939 0.173 -3.824 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.570 0.605 -3.521 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.110 3.361 -3.237 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.883 3.292 0.454 1.00 0.00 H new HETATM 0 H83 NAG A 101 11.700 5.603 1.429 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.624 4.319 2.658 1.00 0.00 H new HETATM 0 H81 NAG A 101 13.111 5.278 2.464 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.610 -1.937 -3.360 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.498 -1.162 -4.470 1.00 0.00 H new HETATM 0 H5 NAG A 101 10.994 -0.515 -2.211 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.181 1.832 -3.674 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.191 1.690 -1.325 1.00 0.00 H new HETATM 0 H2 NAG A 101 13.020 2.818 -1.456 1.00 0.00 H new