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 K(o=3,f=-6.2!) USER MOD Set 1.2: A 23 THR OG1 : rot -46:sc= 0.966 USER MOD Set 2.1: A 1 LYS NZ :NH3+ 144:sc= 2.39 (180deg=-0.316!) USER MOD Set 2.2: A 27 GLN : amide:sc= 2.72 K(o=5.1,f=-6.7!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 2.38 (180deg=2.38) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= 1.31! (180deg=0.787!) USER MOD Single : A 10 MET CE :methyl -169:sc=-0.00259 (180deg=-0.171) USER MOD Single : A 15 THR OG1 : rot 64:sc= 1.99 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0.503 USER MOD Single : A 21 HIS : no HD1:sc= -0.255 X(o=-0.25,f=-0.16) USER MOD Single : A 24 ASN : amide:sc= 0.238 K(o=0.24,f=-0.72) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 79:sc= 1.21 USER MOD Single : A 101 NAG O3 : rot 16:sc= 0.904 USER MOD Single : A 101 NAG O4 : rot -77:sc= 0.209 USER MOD Single : A 101 NAG O6 : rot 31:sc= 0.181 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.780 3.499 -3.075 1.00 0.00 N ATOM 2 CA LYS A 1 -8.591 2.417 -3.678 1.00 0.00 C ATOM 3 C LYS A 1 -7.734 1.308 -4.290 1.00 0.00 C ATOM 4 O LYS A 1 -6.662 1.588 -4.833 1.00 0.00 O ATOM 5 CB LYS A 1 -9.627 2.951 -4.701 1.00 0.00 C ATOM 6 CG LYS A 1 -9.223 3.016 -6.195 1.00 0.00 C ATOM 7 CD LYS A 1 -8.329 4.198 -6.619 1.00 0.00 C ATOM 8 CE LYS A 1 -7.220 3.776 -7.602 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.002 3.333 -6.887 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.410 4.224 -2.675 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.182 3.105 -2.320 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.177 3.929 -3.805 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.148 1.974 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.519 2.329 -4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.912 3.956 -4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.706 2.090 -6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.134 3.047 -6.793 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.946 4.968 -7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.875 4.642 -5.733 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.584 2.969 -8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.975 4.612 -8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.560 2.549 -7.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.332 4.125 -6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.258 3.013 -5.931 1.00 0.00 H new ATOM 25 N LEU A 2 -8.225 0.066 -4.221 1.00 0.00 N ATOM 26 CA LEU A 2 -7.700 -1.111 -4.922 1.00 0.00 C ATOM 27 C LEU A 2 -8.765 -2.230 -4.926 1.00 0.00 C ATOM 28 O LEU A 2 -9.626 -2.224 -4.043 1.00 0.00 O ATOM 29 CB LEU A 2 -6.350 -1.570 -4.336 1.00 0.00 C ATOM 30 CG LEU A 2 -6.250 -1.825 -2.817 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.971 -3.093 -2.348 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.777 -1.937 -2.465 1.00 0.00 C ATOM 0 H LEU A 2 -9.038 -0.157 -3.647 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.492 -0.845 -5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.064 -2.490 -4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.605 -0.818 -4.595 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.741 -0.993 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.854 -3.201 -1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.031 -3.020 -2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.542 -3.961 -2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.671 -2.118 -1.395 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.333 -2.764 -3.019 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.268 -1.009 -2.728 1.00 0.00 H new ATOM 44 N PRO A 3 -8.750 -3.162 -5.900 1.00 0.00 N ATOM 45 CA PRO A 3 -9.656 -4.310 -5.931 1.00 0.00 C ATOM 46 C PRO A 3 -9.088 -5.534 -5.169 1.00 0.00 C ATOM 47 O PRO A 3 -7.903 -5.559 -4.820 1.00 0.00 O ATOM 48 CB PRO A 3 -9.824 -4.601 -7.427 1.00 0.00 C ATOM 49 CG PRO A 3 -8.448 -4.274 -7.996 1.00 0.00 C ATOM 50 CD PRO A 3 -7.968 -3.106 -7.131 1.00 0.00 C ATOM 0 HA PRO A 3 -10.602 -4.100 -5.432 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.099 -5.640 -7.608 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.603 -3.983 -7.874 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.773 -5.127 -7.928 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.505 -3.996 -9.048 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.902 -3.191 -6.919 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.116 -2.155 -7.643 1.00 0.00 H new ATOM 58 N PRO A 4 -9.904 -6.586 -4.947 1.00 0.00 N ATOM 59 CA PRO A 4 -9.453 -7.881 -4.433 1.00 0.00 C ATOM 60 C PRO A 4 -8.200 -8.430 -5.134 1.00 0.00 C ATOM 61 O PRO A 4 -8.044 -8.307 -6.349 1.00 0.00 O ATOM 62 CB PRO A 4 -10.647 -8.826 -4.591 1.00 0.00 C ATOM 63 CG PRO A 4 -11.845 -7.887 -4.483 1.00 0.00 C ATOM 64 CD PRO A 4 -11.344 -6.621 -5.174 1.00 0.00 C ATOM 0 HA PRO A 4 -9.142 -7.778 -3.394 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.627 -9.345 -5.549 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.662 -9.590 -3.814 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.726 -8.296 -4.977 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.120 -7.700 -3.445 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.571 -6.642 -6.240 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.826 -5.734 -4.762 1.00 0.00 H new ATOM 72 N GLY A 5 -7.299 -9.029 -4.348 1.00 0.00 N ATOM 73 CA GLY A 5 -6.056 -9.642 -4.831 1.00 0.00 C ATOM 74 C GLY A 5 -4.810 -8.767 -4.669 1.00 0.00 C ATOM 75 O GLY A 5 -3.698 -9.280 -4.776 1.00 0.00 O ATOM 0 H GLY A 5 -7.415 -9.103 -3.337 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.898 -10.580 -4.298 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.175 -9.891 -5.886 1.00 0.00 H new ATOM 79 N TRP A 6 -4.980 -7.467 -4.397 1.00 0.00 N ATOM 80 CA TRP A 6 -3.910 -6.552 -4.010 1.00 0.00 C ATOM 81 C TRP A 6 -3.791 -6.577 -2.478 1.00 0.00 C ATOM 82 O TRP A 6 -4.717 -6.181 -1.773 1.00 0.00 O ATOM 83 CB TRP A 6 -4.219 -5.165 -4.576 1.00 0.00 C ATOM 84 CG TRP A 6 -4.318 -5.064 -6.073 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.317 -5.579 -6.827 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.426 -4.386 -7.012 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.108 -5.273 -8.155 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.962 -4.533 -8.327 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.215 -3.667 -6.895 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.346 -3.994 -9.466 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.590 -3.122 -8.033 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.150 -3.277 -9.312 1.00 0.00 C ATOM 0 H TRP A 6 -5.893 -7.015 -4.443 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.944 -6.849 -4.418 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.160 -4.822 -4.147 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.445 -4.477 -4.237 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.154 -6.145 -6.445 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.726 -5.560 -8.914 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.764 -3.534 -5.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.784 -4.128 -10.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.665 -2.576 -7.921 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.662 -2.846 -10.173 1.00 0.00 H new ATOM 103 N GLU A 7 -2.649 -7.034 -1.960 1.00 0.00 N ATOM 104 CA GLU A 7 -2.429 -7.347 -0.545 1.00 0.00 C ATOM 105 C GLU A 7 -1.291 -6.486 0.050 1.00 0.00 C ATOM 106 O GLU A 7 -0.290 -6.230 -0.630 1.00 0.00 O ATOM 107 CB GLU A 7 -2.135 -8.868 -0.515 1.00 0.00 C ATOM 108 CG GLU A 7 -2.535 -9.605 0.766 1.00 0.00 C ATOM 109 CD GLU A 7 -1.760 -9.095 1.969 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.553 -9.409 2.105 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.322 -8.278 2.727 1.00 0.00 O ATOM 0 H GLU A 7 -1.823 -7.202 -2.534 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.291 -7.112 0.079 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.651 -9.334 -1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.067 -9.014 -0.676 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.604 -9.479 0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.356 -10.673 0.643 1.00 0.00 H new ATOM 118 N LYS A 8 -1.438 -6.021 1.307 1.00 0.00 N ATOM 119 CA LYS A 8 -0.535 -5.019 1.915 1.00 0.00 C ATOM 120 C LYS A 8 0.869 -5.588 2.138 1.00 0.00 C ATOM 121 O LYS A 8 1.040 -6.618 2.793 1.00 0.00 O ATOM 122 CB LYS A 8 -1.131 -4.294 3.147 1.00 0.00 C ATOM 123 CG LYS A 8 -0.880 -4.841 4.564 1.00 0.00 C ATOM 124 CD LYS A 8 -1.868 -5.934 5.004 1.00 0.00 C ATOM 125 CE LYS A 8 -1.166 -7.136 5.644 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.470 -7.949 4.625 1.00 0.00 N ATOM 0 H LYS A 8 -2.185 -6.328 1.930 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.427 -4.218 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.764 -3.268 3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.211 -4.249 3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.132 -5.242 4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.930 -4.015 5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.579 -5.512 5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.442 -6.270 4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.450 -6.789 6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.897 -7.752 6.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.146 -8.642 5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.171 -8.448 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.106 -7.329 4.020 1.00 0.00 H new ATOM 140 N ARG A 9 1.872 -4.899 1.599 1.00 0.00 N ATOM 141 CA ARG A 9 3.263 -5.318 1.473 1.00 0.00 C ATOM 142 C ARG A 9 4.218 -4.207 1.945 1.00 0.00 C ATOM 143 O ARG A 9 3.796 -3.068 2.157 1.00 0.00 O ATOM 144 CB ARG A 9 3.411 -5.605 -0.031 1.00 0.00 C ATOM 145 CG ARG A 9 4.519 -6.572 -0.436 1.00 0.00 C ATOM 146 CD ARG A 9 4.120 -8.055 -0.511 1.00 0.00 C ATOM 147 NE ARG A 9 3.654 -8.633 0.763 1.00 0.00 N ATOM 148 CZ ARG A 9 2.397 -8.917 1.092 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.350 -8.512 0.422 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.113 -9.643 2.144 1.00 0.00 N ATOM 0 H ARG A 9 1.722 -3.967 1.212 1.00 0.00 H new ATOM 0 HA ARG A 9 3.512 -6.183 2.088 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.463 -6.000 -0.397 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.581 -4.658 -0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.902 -6.269 -1.411 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.340 -6.472 0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.332 -8.168 -1.255 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.976 -8.630 -0.864 1.00 0.00 H new ATOM 0 HE ARG A 9 4.368 -8.836 1.463 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.469 -7.939 -0.413 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.414 -8.769 0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.864 -10.004 2.732 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.141 -9.847 2.375 1.00 0.00 H new ATOM 164 N MET A 10 5.515 -4.512 2.056 1.00 0.00 N ATOM 165 CA MET A 10 6.527 -3.537 2.469 1.00 0.00 C ATOM 166 C MET A 10 7.924 -3.885 1.948 1.00 0.00 C ATOM 167 O MET A 10 8.308 -5.051 1.881 1.00 0.00 O ATOM 168 CB MET A 10 6.548 -3.363 3.998 1.00 0.00 C ATOM 169 CG MET A 10 7.054 -4.588 4.772 1.00 0.00 C ATOM 170 SD MET A 10 7.020 -4.403 6.575 1.00 0.00 S ATOM 171 CE MET A 10 8.292 -3.128 6.803 1.00 0.00 C ATOM 0 H MET A 10 5.891 -5.440 1.862 1.00 0.00 H new ATOM 0 HA MET A 10 6.241 -2.587 2.017 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.177 -2.508 4.245 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.540 -3.126 4.338 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.449 -5.452 4.496 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.076 -4.802 4.460 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.533 -3.039 7.862 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.189 -3.406 6.249 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.919 -2.172 6.435 1.00 0.00 H new ATOM 181 N PHE A 11 8.657 -2.853 1.527 1.00 0.00 N ATOM 182 CA PHE A 11 10.049 -2.930 1.098 1.00 0.00 C ATOM 183 C PHE A 11 10.999 -2.974 2.306 1.00 0.00 C ATOM 184 O PHE A 11 10.681 -2.458 3.377 1.00 0.00 O ATOM 185 CB PHE A 11 10.350 -1.718 0.214 1.00 0.00 C ATOM 186 CG PHE A 11 9.700 -1.782 -1.154 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.174 -2.727 -2.089 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.661 -0.897 -1.518 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.632 -2.781 -3.384 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.126 -0.955 -2.820 1.00 0.00 C ATOM 191 CZ PHE A 11 8.612 -1.888 -3.750 1.00 0.00 C ATOM 0 H PHE A 11 8.281 -1.906 1.475 1.00 0.00 H new ATOM 0 HA PHE A 11 10.206 -3.849 0.533 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.013 -0.815 0.724 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.429 -1.630 0.089 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.959 -3.413 -1.807 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.280 -0.182 -0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.998 -3.506 -4.095 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.336 -0.276 -3.105 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.201 -1.919 -4.748 1.00 0.00 H new ATOM 201 N ALA A 12 12.208 -3.520 2.112 1.00 0.00 N ATOM 202 CA ALA A 12 13.221 -3.668 3.165 1.00 0.00 C ATOM 203 C ALA A 12 13.731 -2.336 3.759 1.00 0.00 C ATOM 204 O ALA A 12 14.309 -2.333 4.842 1.00 0.00 O ATOM 205 CB ALA A 12 14.383 -4.492 2.599 1.00 0.00 C ATOM 0 H ALA A 12 12.513 -3.876 1.206 1.00 0.00 H new ATOM 0 HA ALA A 12 12.745 -4.176 4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.149 -4.615 3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.018 -5.472 2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.810 -3.976 1.739 1.00 0.00 H new ATOM 211 N ASN A 13 13.487 -1.205 3.084 1.00 0.00 N ATOM 212 CA ASN A 13 13.726 0.146 3.604 1.00 0.00 C ATOM 213 C ASN A 13 12.570 0.676 4.490 1.00 0.00 C ATOM 214 O ASN A 13 12.655 1.804 4.970 1.00 0.00 O ATOM 215 CB ASN A 13 14.023 1.085 2.410 1.00 0.00 C ATOM 216 CG ASN A 13 12.871 1.200 1.416 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.741 0.831 1.734 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.143 1.660 0.196 1.00 0.00 N ATOM 0 H ASN A 13 13.108 -1.205 2.137 1.00 0.00 H new ATOM 0 HA ASN A 13 14.588 0.113 4.270 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.262 2.078 2.791 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.908 0.723 1.886 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.090 1.958 -0.037 1.00 0.00 H new ATOM 224 N GLY A 14 11.490 -0.099 4.683 1.00 0.00 N ATOM 225 CA GLY A 14 10.311 0.285 5.463 1.00 0.00 C ATOM 226 C GLY A 14 9.158 0.880 4.641 1.00 0.00 C ATOM 227 O GLY A 14 8.249 1.464 5.228 1.00 0.00 O ATOM 0 H GLY A 14 11.415 -1.036 4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.944 -0.593 5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.613 1.012 6.217 1.00 0.00 H new ATOM 231 N THR A 15 9.165 0.759 3.306 1.00 0.00 N ATOM 232 CA THR A 15 8.215 1.483 2.441 1.00 0.00 C ATOM 233 C THR A 15 7.022 0.590 2.142 1.00 0.00 C ATOM 234 O THR A 15 7.195 -0.470 1.546 1.00 0.00 O ATOM 235 CB THR A 15 8.887 1.959 1.148 1.00 0.00 C ATOM 236 OG1 THR A 15 10.035 2.689 1.489 1.00 0.00 O ATOM 237 CG2 THR A 15 8.014 2.858 0.274 1.00 0.00 C ATOM 0 H THR A 15 9.820 0.165 2.798 1.00 0.00 H new ATOM 0 HA THR A 15 7.870 2.373 2.967 1.00 0.00 H new ATOM 0 HB THR A 15 9.102 1.061 0.569 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.678 2.099 1.935 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.569 3.147 -0.619 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.113 2.318 -0.018 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.736 3.751 0.834 1.00 0.00 H new ATOM 245 N VAL A 16 5.820 1.019 2.540 1.00 0.00 N ATOM 246 CA VAL A 16 4.598 0.207 2.462 1.00 0.00 C ATOM 247 C VAL A 16 3.852 0.510 1.167 1.00 0.00 C ATOM 248 O VAL A 16 3.786 1.647 0.702 1.00 0.00 O ATOM 249 CB VAL A 16 3.704 0.455 3.701 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.221 0.086 3.521 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.231 -0.386 4.870 1.00 0.00 C ATOM 0 H VAL A 16 5.665 1.949 2.930 1.00 0.00 H new ATOM 0 HA VAL A 16 4.870 -0.848 2.457 1.00 0.00 H new ATOM 0 HB VAL A 16 3.752 1.530 3.877 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.679 0.296 4.443 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.796 0.675 2.708 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.136 -0.975 3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.608 -0.219 5.749 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.202 -1.442 4.601 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.258 -0.096 5.093 1.00 0.00 H new ATOM 261 N TYR A 17 3.304 -0.556 0.586 1.00 0.00 N ATOM 262 CA TYR A 17 2.572 -0.563 -0.674 1.00 0.00 C ATOM 263 C TYR A 17 1.597 -1.747 -0.686 1.00 0.00 C ATOM 264 O TYR A 17 1.546 -2.524 0.261 1.00 0.00 O ATOM 265 CB TYR A 17 3.584 -0.648 -1.832 1.00 0.00 C ATOM 266 CG TYR A 17 4.417 -1.915 -1.894 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.561 -2.015 -1.085 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.107 -2.951 -2.798 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.426 -3.115 -1.206 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.984 -4.042 -2.942 1.00 0.00 C ATOM 271 CZ TYR A 17 6.160 -4.112 -2.165 1.00 0.00 C ATOM 272 OH TYR A 17 7.025 -5.148 -2.329 1.00 0.00 O ATOM 0 H TYR A 17 3.363 -1.484 1.005 1.00 0.00 H new ATOM 0 HA TYR A 17 1.990 0.351 -0.791 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.041 -0.547 -2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.260 0.205 -1.762 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.777 -1.240 -0.364 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.198 -2.908 -3.379 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.292 -3.196 -0.566 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.757 -4.827 -3.648 1.00 0.00 H new ATOM 0 HH TYR A 17 6.691 -5.746 -3.030 1.00 0.00 H new ATOM 282 N TYR A 18 0.837 -1.917 -1.762 1.00 0.00 N ATOM 283 CA TYR A 18 -0.027 -3.073 -1.992 1.00 0.00 C ATOM 284 C TYR A 18 0.428 -3.820 -3.238 1.00 0.00 C ATOM 285 O TYR A 18 0.816 -3.210 -4.234 1.00 0.00 O ATOM 286 CB TYR A 18 -1.489 -2.631 -2.074 1.00 0.00 C ATOM 287 CG TYR A 18 -1.986 -2.128 -0.736 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.511 -0.903 -0.240 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.849 -2.913 0.050 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.767 -0.541 1.083 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.256 -2.453 1.316 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.667 -1.291 1.866 1.00 0.00 C ATOM 293 OH TYR A 18 -2.991 -0.859 3.116 1.00 0.00 O ATOM 0 H TYR A 18 0.803 -1.236 -2.521 1.00 0.00 H new ATOM 0 HA TYR A 18 0.050 -3.765 -1.153 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.592 -1.845 -2.822 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.106 -3.467 -2.403 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.948 -0.242 -0.882 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.198 -3.867 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.272 0.319 1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.017 -2.986 1.867 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.623 -1.486 3.525 1.00 0.00 H new ATOM 303 N PHE A 19 0.381 -5.148 -3.161 1.00 0.00 N ATOM 304 CA PHE A 19 0.957 -6.062 -4.135 1.00 0.00 C ATOM 305 C PHE A 19 -0.095 -7.050 -4.632 1.00 0.00 C ATOM 306 O PHE A 19 -0.679 -7.791 -3.840 1.00 0.00 O ATOM 307 CB PHE A 19 2.122 -6.781 -3.455 1.00 0.00 C ATOM 308 CG PHE A 19 2.852 -7.772 -4.333 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.779 -7.306 -5.281 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.618 -9.154 -4.196 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.505 -8.218 -6.063 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.343 -10.069 -4.981 1.00 0.00 C ATOM 313 CZ PHE A 19 4.298 -9.601 -5.902 1.00 0.00 C ATOM 0 H PHE A 19 -0.077 -5.631 -2.388 1.00 0.00 H new ATOM 0 HA PHE A 19 1.315 -5.519 -5.010 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.835 -6.036 -3.102 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.745 -7.304 -2.576 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.933 -6.245 -5.408 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.883 -9.511 -3.489 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.221 -7.859 -6.787 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.167 -11.129 -4.877 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.873 -10.304 -6.486 1.00 0.00 H new ATOM 323 N ASN A 20 -0.347 -7.046 -5.940 1.00 0.00 N ATOM 324 CA ASN A 20 -1.215 -8.005 -6.598 1.00 0.00 C ATOM 325 C ASN A 20 -0.536 -9.376 -6.691 1.00 0.00 C ATOM 326 O ASN A 20 0.240 -9.631 -7.615 1.00 0.00 O ATOM 327 CB ASN A 20 -1.615 -7.478 -7.978 1.00 0.00 C ATOM 328 CG ASN A 20 -2.663 -8.396 -8.576 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.337 -9.403 -9.191 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.931 -8.109 -8.376 1.00 0.00 N ATOM 0 H ASN A 20 0.057 -6.361 -6.579 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.121 -8.134 -6.006 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.007 -6.464 -7.894 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.742 -7.429 -8.629 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.657 -8.729 -8.735 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.188 -7.267 -7.862 1.00 0.00 H new ATOM 337 N HIS A 21 -0.842 -10.283 -5.760 1.00 0.00 N ATOM 338 CA HIS A 21 -0.186 -11.598 -5.717 1.00 0.00 C ATOM 339 C HIS A 21 -0.599 -12.560 -6.850 1.00 0.00 C ATOM 340 O HIS A 21 -0.140 -13.700 -6.862 1.00 0.00 O ATOM 341 CB HIS A 21 -0.365 -12.215 -4.322 1.00 0.00 C ATOM 342 CG HIS A 21 -1.790 -12.561 -3.974 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.596 -11.828 -3.109 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.492 -13.632 -4.449 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.773 -12.466 -3.081 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.743 -13.552 -3.878 1.00 0.00 N ATOM 0 H HIS A 21 -1.536 -10.135 -5.028 1.00 0.00 H new ATOM 0 HA HIS A 21 0.875 -11.431 -5.902 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.242 -13.118 -4.257 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.019 -11.518 -3.577 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.138 -14.388 -5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.628 -12.153 -2.500 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.513 -14.202 -4.032 1.00 0.00 H new ATOM 354 N ILE A 22 -1.442 -12.126 -7.799 1.00 0.00 N ATOM 355 CA ILE A 22 -1.850 -12.908 -8.975 1.00 0.00 C ATOM 356 C ILE A 22 -0.995 -12.534 -10.204 1.00 0.00 C ATOM 357 O ILE A 22 -0.838 -13.342 -11.117 1.00 0.00 O ATOM 358 CB ILE A 22 -3.371 -12.732 -9.236 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.246 -13.066 -7.998 1.00 0.00 C ATOM 360 CG2 ILE A 22 -3.837 -13.638 -10.392 1.00 0.00 C ATOM 361 CD1 ILE A 22 -4.492 -11.886 -7.047 1.00 0.00 C ATOM 0 H ILE A 22 -1.869 -11.200 -7.769 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.674 -13.966 -8.779 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.501 -11.678 -9.484 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.209 -13.444 -8.342 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.769 -13.871 -7.440 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.905 -13.498 -10.556 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.293 -13.378 -11.300 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.643 -14.680 -10.138 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.112 -12.214 -6.213 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.538 -11.519 -6.668 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.001 -11.086 -7.584 1.00 0.00 H new ATOM 373 N THR A 23 -0.410 -11.327 -10.220 1.00 0.00 N ATOM 374 CA THR A 23 0.302 -10.759 -11.382 1.00 0.00 C ATOM 375 C THR A 23 1.689 -10.201 -11.061 1.00 0.00 C ATOM 376 O THR A 23 2.508 -10.089 -11.973 1.00 0.00 O ATOM 377 CB THR A 23 -0.506 -9.616 -12.014 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.702 -8.603 -11.052 1.00 0.00 O ATOM 379 CG2 THR A 23 -1.872 -10.056 -12.545 1.00 0.00 C ATOM 0 H THR A 23 -0.417 -10.704 -9.412 1.00 0.00 H new ATOM 0 HA THR A 23 0.420 -11.602 -12.063 1.00 0.00 H new ATOM 0 HB THR A 23 0.071 -9.258 -12.866 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.981 -9.007 -10.204 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.388 -9.199 -12.977 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.736 -10.821 -13.309 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.467 -10.462 -11.727 1.00 0.00 H new ATOM 387 N ASN A 24 1.963 -9.881 -9.789 1.00 0.00 N ATOM 388 CA ASN A 24 3.124 -9.151 -9.266 1.00 0.00 C ATOM 389 C ASN A 24 3.033 -7.623 -9.467 1.00 0.00 C ATOM 390 O ASN A 24 4.003 -6.925 -9.170 1.00 0.00 O ATOM 391 CB ASN A 24 4.477 -9.720 -9.750 1.00 0.00 C ATOM 392 CG ASN A 24 4.600 -11.230 -9.633 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.034 -11.768 -8.626 1.00 0.00 O ATOM 394 ND2 ASN A 24 4.236 -11.949 -10.675 1.00 0.00 N ATOM 0 H ASN A 24 1.326 -10.148 -9.039 1.00 0.00 H new ATOM 0 HA ASN A 24 3.090 -9.318 -8.189 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.626 -9.435 -10.792 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.279 -9.257 -9.175 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.315 -12.966 -10.646 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.875 -11.489 -11.511 1.00 0.00 H new ATOM 401 N ALA A 25 1.901 -7.082 -9.949 1.00 0.00 N ATOM 402 CA ALA A 25 1.711 -5.631 -10.011 1.00 0.00 C ATOM 403 C ALA A 25 1.699 -5.004 -8.600 1.00 0.00 C ATOM 404 O ALA A 25 1.388 -5.680 -7.618 1.00 0.00 O ATOM 405 CB ALA A 25 0.417 -5.330 -10.776 1.00 0.00 C ATOM 0 H ALA A 25 1.112 -7.626 -10.298 1.00 0.00 H new ATOM 0 HA ALA A 25 2.550 -5.180 -10.542 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.267 -4.252 -10.827 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.489 -5.735 -11.786 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.426 -5.789 -10.260 1.00 0.00 H new ATOM 411 N SER A 26 2.013 -3.708 -8.483 1.00 0.00 N ATOM 412 CA SER A 26 2.120 -3.036 -7.182 1.00 0.00 C ATOM 413 C SER A 26 1.624 -1.582 -7.222 1.00 0.00 C ATOM 414 O SER A 26 1.667 -0.925 -8.261 1.00 0.00 O ATOM 415 CB SER A 26 3.564 -3.145 -6.676 1.00 0.00 C ATOM 416 OG SER A 26 4.461 -2.444 -7.514 1.00 0.00 O ATOM 0 H SER A 26 2.199 -3.100 -9.280 1.00 0.00 H new ATOM 0 HA SER A 26 1.460 -3.541 -6.477 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.626 -2.749 -5.662 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.855 -4.194 -6.627 1.00 0.00 H new ATOM 0 HG SER A 26 5.372 -2.531 -7.164 1.00 0.00 H new ATOM 422 N GLN A 27 1.102 -1.100 -6.086 1.00 0.00 N ATOM 423 CA GLN A 27 0.510 0.234 -5.926 1.00 0.00 C ATOM 424 C GLN A 27 0.845 0.785 -4.529 1.00 0.00 C ATOM 425 O GLN A 27 0.456 0.191 -3.526 1.00 0.00 O ATOM 426 CB GLN A 27 -1.020 0.129 -6.135 1.00 0.00 C ATOM 427 CG GLN A 27 -1.720 1.498 -6.123 1.00 0.00 C ATOM 428 CD GLN A 27 -3.249 1.404 -6.094 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.932 1.514 -7.107 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.846 1.277 -4.924 1.00 0.00 N ATOM 0 H GLN A 27 1.080 -1.646 -5.225 1.00 0.00 H new ATOM 0 HA GLN A 27 0.919 0.923 -6.665 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.219 -0.367 -7.085 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.446 -0.499 -5.352 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.382 2.062 -5.253 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.415 2.060 -7.006 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.289 1.185 -4.075 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.865 1.271 -4.869 1.00 0.00 H new ATOM 439 N PHE A 28 1.542 1.927 -4.442 1.00 0.00 N ATOM 440 CA PHE A 28 1.822 2.588 -3.154 1.00 0.00 C ATOM 441 C PHE A 28 0.556 3.126 -2.469 1.00 0.00 C ATOM 442 O PHE A 28 0.443 3.084 -1.245 1.00 0.00 O ATOM 443 CB PHE A 28 2.829 3.726 -3.363 1.00 0.00 C ATOM 444 CG PHE A 28 4.230 3.250 -3.681 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.008 2.672 -2.661 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.760 3.378 -4.979 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.307 2.217 -2.939 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.064 2.929 -5.254 1.00 0.00 C ATOM 449 CZ PHE A 28 6.838 2.349 -4.233 1.00 0.00 C ATOM 0 H PHE A 28 1.925 2.416 -5.251 1.00 0.00 H new ATOM 0 HA PHE A 28 2.242 1.831 -2.491 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.479 4.364 -4.174 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.860 4.342 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.606 2.578 -1.663 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.165 3.821 -5.764 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.899 1.765 -2.157 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.471 3.030 -6.249 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.840 2.005 -4.444 1.00 0.00 H new ATOM 459 N GLU A 29 -0.399 3.618 -3.261 1.00 0.00 N ATOM 460 CA GLU A 29 -1.710 4.072 -2.804 1.00 0.00 C ATOM 461 C GLU A 29 -2.498 2.920 -2.140 1.00 0.00 C ATOM 462 O GLU A 29 -2.479 1.778 -2.606 1.00 0.00 O ATOM 463 CB GLU A 29 -2.446 4.645 -4.022 1.00 0.00 C ATOM 464 CG GLU A 29 -3.700 5.460 -3.688 1.00 0.00 C ATOM 465 CD GLU A 29 -4.770 5.215 -4.752 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.505 5.382 -5.962 1.00 0.00 O ATOM 467 OE2 GLU A 29 -5.854 4.711 -4.394 1.00 0.00 O ATOM 0 H GLU A 29 -0.275 3.714 -4.269 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.606 4.842 -2.040 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.757 5.277 -4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.728 3.822 -4.679 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.078 5.178 -2.706 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.455 6.521 -3.642 1.00 0.00 H new ATOM 474 N ARG A 30 -3.220 3.234 -1.057 1.00 0.00 N ATOM 475 CA ARG A 30 -3.870 2.273 -0.151 1.00 0.00 C ATOM 476 C ARG A 30 -5.402 2.198 -0.355 1.00 0.00 C ATOM 477 O ARG A 30 -5.971 3.092 -0.989 1.00 0.00 O ATOM 478 CB ARG A 30 -3.457 2.544 1.308 1.00 0.00 C ATOM 479 CG ARG A 30 -2.002 3.011 1.526 1.00 0.00 C ATOM 480 CD ARG A 30 -1.483 2.756 2.955 1.00 0.00 C ATOM 481 NE ARG A 30 -2.321 3.386 3.991 1.00 0.00 N ATOM 482 CZ ARG A 30 -3.352 2.844 4.634 1.00 0.00 C ATOM 483 NH1 ARG A 30 -3.723 1.595 4.469 1.00 0.00 N ATOM 484 NH2 ARG A 30 -4.062 3.572 5.454 1.00 0.00 N ATOM 0 H ARG A 30 -3.375 4.202 -0.775 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.512 1.276 -0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.125 3.301 1.719 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.615 1.632 1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.354 2.498 0.815 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.934 4.077 1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.439 1.682 3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.464 3.135 3.039 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.084 4.345 4.243 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.213 0.992 3.823 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.521 1.228 4.987 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.825 4.553 5.600 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.853 3.159 5.948 1.00 0.00 H new ATOM 498 N PRO A 31 -6.103 1.128 0.091 1.00 0.00 N ATOM 499 CA PRO A 31 -7.532 0.906 -0.172 1.00 0.00 C ATOM 500 C PRO A 31 -8.451 2.086 0.126 1.00 0.00 C ATOM 501 O PRO A 31 -9.317 2.434 -0.677 1.00 0.00 O ATOM 502 CB PRO A 31 -7.942 -0.328 0.644 1.00 0.00 C ATOM 503 CG PRO A 31 -6.635 -1.058 0.923 1.00 0.00 C ATOM 504 CD PRO A 31 -5.574 0.036 0.891 1.00 0.00 C ATOM 0 HA PRO A 31 -7.654 0.763 -1.246 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.442 -0.043 1.570 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.637 -0.958 0.088 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.659 -1.560 1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.439 -1.823 0.172 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.342 0.376 1.900 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.646 -0.341 0.461 1.00 0.00 H new ATOM 512 N SER A 32 -8.166 2.698 1.269 1.00 0.00 N ATOM 513 CA SER A 32 -8.784 3.818 2.018 1.00 0.00 C ATOM 514 C SER A 32 -8.727 3.593 3.536 1.00 0.00 C ATOM 515 O SER A 32 -8.833 4.556 4.291 1.00 0.00 O ATOM 516 CB SER A 32 -10.239 4.132 1.628 1.00 0.00 C ATOM 517 OG SER A 32 -10.326 4.515 0.274 1.00 0.00 O ATOM 0 H SER A 32 -7.354 2.368 1.791 1.00 0.00 H new ATOM 0 HA SER A 32 -8.178 4.679 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.864 3.256 1.803 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.625 4.931 2.261 1.00 0.00 H new ATOM 0 HG SER A 32 -10.289 3.718 -0.295 1.00 0.00 H new ATOM 523 N GLY A 33 -8.519 2.341 3.971 1.00 0.00 N ATOM 524 CA GLY A 33 -8.225 1.941 5.351 1.00 0.00 C ATOM 525 C GLY A 33 -6.760 1.559 5.489 1.00 0.00 C ATOM 526 O GLY A 33 -6.263 0.778 4.648 1.00 0.00 O ATOM 527 OXT GLY A 33 -6.081 2.128 6.365 1.00 0.00 O ATOM 0 H GLY A 33 -8.553 1.543 3.337 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.460 2.759 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.856 1.099 5.635 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.243 1.406 -0.923 1.00 0.00 C HETATM 533 C2 NAG A 101 11.810 2.664 -1.712 1.00 0.00 C HETATM 534 C3 NAG A 101 10.818 2.151 -2.772 1.00 0.00 C HETATM 535 C4 NAG A 101 11.579 1.241 -3.728 1.00 0.00 C HETATM 536 C5 NAG A 101 12.166 0.036 -2.987 1.00 0.00 C HETATM 537 C6 NAG A 101 13.039 -0.871 -3.854 1.00 0.00 C HETATM 538 C7 NAG A 101 11.022 4.946 -1.235 1.00 0.00 C HETATM 539 C8 NAG A 101 10.489 5.916 -0.170 1.00 0.00 C HETATM 540 N2 NAG A 101 11.217 3.687 -0.849 1.00 0.00 N HETATM 541 O3 NAG A 101 10.251 3.223 -3.568 1.00 0.00 O HETATM 542 O4 NAG A 101 10.625 0.803 -4.700 1.00 0.00 O HETATM 543 O5 NAG A 101 12.970 0.508 -1.826 1.00 0.00 O HETATM 544 O6 NAG A 101 14.298 -0.218 -4.056 1.00 0.00 O HETATM 545 O7 NAG A 101 11.230 5.291 -2.397 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.510 0.334 -3.274 1.00 0.00 H new HETATM 0 HO4 NAG A 101 10.061 0.102 -4.312 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.787 4.035 -3.453 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.939 3.422 0.096 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.523 5.564 0.192 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.192 5.966 0.661 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.373 6.908 -0.607 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.185 -1.836 -3.369 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.553 -1.065 -4.810 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.312 -0.563 -2.669 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.414 1.769 -4.188 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.010 1.641 -2.248 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.665 3.162 -2.169 1.00 0.00 H new