USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 GLY C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -149:sc= 0.834 (180deg=-0.578) USER MOD Single : A 5 ASN : amide:sc= -0.342 K(o=-0.34,f=-3.4!) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.386 F(o=-1.4,f=-0.39) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.0428 (180deg=-0.29) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0386 F(o=-0.64,f=-0.039) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 110:sc= -0.983 USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -0.0219 (180deg=-0.233) USER MOD Single : A 21 ASN : amide:sc= -0.206 K(o=-0.21,f=-5.9!) USER MOD Single : A 24 ASN : amide:sc= 0.965 K(o=0.97,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.0533 (180deg=-0.343) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0182 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.983 7.337 -2.850 1.00 0.00 N ATOM 2 CA CYS A 1 -2.271 7.922 -2.426 1.00 0.00 C ATOM 3 C CYS A 1 -2.714 7.244 -1.162 1.00 0.00 C ATOM 4 O CYS A 1 -3.143 7.868 -0.191 1.00 0.00 O ATOM 5 CB CYS A 1 -3.341 7.719 -3.504 1.00 0.00 C ATOM 6 SG CYS A 1 -2.741 6.872 -4.993 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.419 8.059 -3.343 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.159 6.538 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.139 8.992 -2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.165 7.145 -3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.743 8.691 -3.789 1.00 0.00 H new ATOM 11 N ARG A 2 -2.560 5.979 -1.202 1.00 0.00 N ATOM 12 CA ARG A 2 -2.845 5.088 -0.130 1.00 0.00 C ATOM 13 C ARG A 2 -1.507 4.728 0.463 1.00 0.00 C ATOM 14 O ARG A 2 -0.610 4.294 -0.287 1.00 0.00 O ATOM 15 CB ARG A 2 -3.530 3.847 -0.719 1.00 0.00 C ATOM 16 CG ARG A 2 -3.946 2.760 0.261 1.00 0.00 C ATOM 17 CD ARG A 2 -4.986 3.228 1.269 1.00 0.00 C ATOM 18 NE ARG A 2 -5.639 2.077 1.913 1.00 0.00 N ATOM 19 CZ ARG A 2 -5.953 1.945 3.207 1.00 0.00 C ATOM 20 NH1 ARG A 2 -5.762 2.949 4.060 1.00 0.00 N ATOM 21 NH2 ARG A 2 -6.508 0.809 3.629 1.00 0.00 N ATOM 0 H ARG A 2 -2.210 5.500 -2.032 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.500 5.517 0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.418 4.174 -1.260 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.856 3.403 -1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.344 1.911 -0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.065 2.405 0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.512 3.854 2.025 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.733 3.844 0.769 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.879 1.293 1.306 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.372 3.832 3.730 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.006 2.836 5.044 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.688 0.053 2.968 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.752 0.695 4.613 1.00 0.00 H new ATOM 35 N ILE A 3 -1.331 4.970 1.759 1.00 0.00 N ATOM 36 CA ILE A 3 -0.072 4.675 2.419 1.00 0.00 C ATOM 37 C ILE A 3 0.313 3.215 2.237 1.00 0.00 C ATOM 38 O ILE A 3 -0.460 2.305 2.590 1.00 0.00 O ATOM 39 CB ILE A 3 -0.048 5.021 3.947 1.00 0.00 C ATOM 40 CG1 ILE A 3 -1.153 4.296 4.727 1.00 0.00 C ATOM 41 CG2 ILE A 3 -0.124 6.516 4.171 1.00 0.00 C ATOM 42 CD1 ILE A 3 -1.049 4.463 6.229 1.00 0.00 C ATOM 0 H ILE A 3 -2.045 5.369 2.368 1.00 0.00 H new ATOM 0 HA ILE A 3 0.655 5.326 1.932 1.00 0.00 H new ATOM 0 HB ILE A 3 0.906 4.663 4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.123 4.667 4.395 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.119 3.234 4.485 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.105 6.725 5.241 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.727 6.999 3.692 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.049 6.902 3.742 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.863 3.923 6.712 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.095 4.065 6.574 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.114 5.521 6.483 1.00 0.00 H new ATOM 69 N ASN A 5 1.514 0.856 3.718 1.00 0.00 N ATOM 70 CA ASN A 5 1.766 0.268 5.025 1.00 0.00 C ATOM 71 C ASN A 5 0.614 -0.647 5.357 1.00 0.00 C ATOM 72 O ASN A 5 0.482 -1.138 6.475 1.00 0.00 O ATOM 73 CB ASN A 5 1.881 1.352 6.123 1.00 0.00 C ATOM 74 CG ASN A 5 2.968 2.385 5.867 1.00 0.00 C ATOM 75 OD1 ASN A 5 2.715 3.439 5.275 1.00 0.00 O ATOM 76 ND2 ASN A 5 4.175 2.090 6.265 1.00 0.00 N ATOM 0 HA ASN A 5 2.710 -0.277 4.990 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.923 1.864 6.214 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.075 0.866 7.079 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.943 2.738 6.090 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.351 1.211 6.752 1.00 0.00 H new ATOM 83 N GLN A 6 -0.213 -0.883 4.368 1.00 0.00 N ATOM 84 CA GLN A 6 -1.405 -1.677 4.530 1.00 0.00 C ATOM 85 C GLN A 6 -1.135 -3.091 4.073 1.00 0.00 C ATOM 86 O GLN A 6 -0.158 -3.337 3.360 1.00 0.00 O ATOM 87 CB GLN A 6 -2.546 -1.089 3.702 1.00 0.00 C ATOM 88 CG GLN A 6 -2.869 0.361 4.018 1.00 0.00 C ATOM 89 CD GLN A 6 -3.307 0.583 5.452 1.00 0.00 C ATOM 90 OE1 GLN A 6 -3.037 1.745 5.958 1.00 0.00 O flip ATOM 91 NE2 GLN A 6 -3.901 -0.287 6.095 1.00 0.00 N flip ATOM 0 H GLN A 6 -0.076 -0.527 3.422 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.690 -1.677 5.582 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.291 -1.170 2.645 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.441 -1.691 3.860 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.990 0.973 3.816 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.658 0.704 3.348 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.098 -1.192 5.667 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.195 -0.101 7.054 1.00 0.00 H new ATOM 100 N LYS A 7 -1.980 -3.998 4.481 1.00 0.00 N ATOM 101 CA LYS A 7 -1.870 -5.388 4.108 1.00 0.00 C ATOM 102 C LYS A 7 -2.522 -5.629 2.762 1.00 0.00 C ATOM 103 O LYS A 7 -3.644 -5.188 2.514 1.00 0.00 O ATOM 104 CB LYS A 7 -2.512 -6.273 5.175 1.00 0.00 C ATOM 105 CG LYS A 7 -1.787 -6.253 6.519 1.00 0.00 C ATOM 106 CD LYS A 7 -0.434 -6.963 6.459 1.00 0.00 C ATOM 107 CE LYS A 7 -0.584 -8.467 6.230 1.00 0.00 C ATOM 108 NZ LYS A 7 -1.367 -9.121 7.305 1.00 0.00 N ATOM 0 H LYS A 7 -2.774 -3.794 5.088 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.813 -5.644 4.030 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.543 -5.953 5.325 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.547 -7.299 4.808 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.639 -5.220 6.834 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.412 -6.730 7.274 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.166 -6.533 5.657 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.107 -6.790 7.389 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.072 -8.640 5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.404 -8.924 6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.233 -10.151 7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.043 -8.775 8.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.375 -8.897 7.186 1.00 0.00 H new ATOM 122 N CYS A 8 -1.835 -6.317 1.915 1.00 0.00 N ATOM 123 CA CYS A 8 -2.323 -6.617 0.611 1.00 0.00 C ATOM 124 C CYS A 8 -2.003 -8.050 0.237 1.00 0.00 C ATOM 125 O CYS A 8 -0.979 -8.619 0.647 1.00 0.00 O ATOM 126 CB CYS A 8 -1.748 -5.640 -0.414 1.00 0.00 C ATOM 127 SG CYS A 8 0.069 -5.558 -0.440 1.00 0.00 S ATOM 0 H CYS A 8 -0.907 -6.692 2.111 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.407 -6.505 0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.101 -5.924 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.141 -4.644 -0.209 1.00 0.00 H new ATOM 132 N PHE A 9 -2.897 -8.637 -0.480 1.00 0.00 N ATOM 133 CA PHE A 9 -2.778 -9.974 -0.972 1.00 0.00 C ATOM 134 C PHE A 9 -2.930 -9.908 -2.479 1.00 0.00 C ATOM 135 O PHE A 9 -2.833 -8.815 -3.054 1.00 0.00 O ATOM 136 CB PHE A 9 -3.867 -10.868 -0.347 1.00 0.00 C ATOM 137 CG PHE A 9 -3.740 -11.051 1.149 1.00 0.00 C ATOM 138 CD1 PHE A 9 -2.987 -12.095 1.667 1.00 0.00 C ATOM 139 CD2 PHE A 9 -4.373 -10.186 2.034 1.00 0.00 C ATOM 140 CE1 PHE A 9 -2.867 -12.271 3.032 1.00 0.00 C ATOM 141 CE2 PHE A 9 -4.254 -10.360 3.398 1.00 0.00 C ATOM 142 CZ PHE A 9 -3.502 -11.403 3.897 1.00 0.00 C ATOM 0 H PHE A 9 -3.769 -8.184 -0.753 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.813 -10.406 -0.707 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.844 -10.438 -0.567 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.835 -11.847 -0.825 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.489 -12.778 0.995 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.965 -9.368 1.650 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.277 -13.087 3.422 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.750 -9.680 4.075 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.410 -11.540 4.964 1.00 0.00 H new ATOM 152 N GLN A 10 -3.157 -11.030 -3.121 1.00 0.00 N ATOM 153 CA GLN A 10 -3.317 -11.061 -4.532 1.00 0.00 C ATOM 154 C GLN A 10 -4.657 -10.459 -4.948 1.00 0.00 C ATOM 155 O GLN A 10 -4.721 -9.645 -5.857 1.00 0.00 O ATOM 156 CB GLN A 10 -3.199 -12.495 -5.009 1.00 0.00 C ATOM 157 CG GLN A 10 -3.403 -12.680 -6.483 1.00 0.00 C ATOM 158 CD GLN A 10 -2.442 -11.872 -7.357 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.237 -11.650 -6.895 1.00 0.00 O flip ATOM 160 NE2 GLN A 10 -2.796 -11.467 -8.465 1.00 0.00 N flip ATOM 0 H GLN A 10 -3.234 -11.941 -2.668 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.535 -10.458 -4.994 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.212 -12.873 -4.742 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.929 -13.103 -4.475 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.293 -13.737 -6.723 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.426 -12.401 -6.734 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.741 -11.655 -8.799 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.144 -10.944 -9.049 1.00 0.00 H new ATOM 169 N HIS A 11 -5.705 -10.849 -4.278 1.00 0.00 N ATOM 170 CA HIS A 11 -7.027 -10.385 -4.639 1.00 0.00 C ATOM 171 C HIS A 11 -7.552 -9.344 -3.667 1.00 0.00 C ATOM 172 O HIS A 11 -8.607 -8.732 -3.895 1.00 0.00 O ATOM 173 CB HIS A 11 -7.991 -11.564 -4.782 1.00 0.00 C ATOM 174 CG HIS A 11 -7.646 -12.479 -5.927 1.00 0.00 C ATOM 175 ND1 HIS A 11 -7.059 -13.724 -5.785 1.00 0.00 N ATOM 176 CD2 HIS A 11 -7.833 -12.306 -7.258 1.00 0.00 C ATOM 177 CE1 HIS A 11 -6.913 -14.254 -7.004 1.00 0.00 C ATOM 178 NE2 HIS A 11 -7.368 -13.431 -7.937 1.00 0.00 N ATOM 0 H HIS A 11 -5.676 -11.485 -3.481 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.951 -9.891 -5.608 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.993 -12.138 -3.855 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -9.002 -11.183 -4.923 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -8.273 -11.434 -7.720 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.481 -15.224 -7.202 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.376 -13.588 -8.945 1.00 0.00 H new ATOM 186 N LEU A 12 -6.825 -9.133 -2.596 1.00 0.00 N ATOM 187 CA LEU A 12 -7.198 -8.139 -1.611 1.00 0.00 C ATOM 188 C LEU A 12 -6.157 -7.054 -1.594 1.00 0.00 C ATOM 189 O LEU A 12 -5.130 -7.198 -0.944 1.00 0.00 O ATOM 190 CB LEU A 12 -7.353 -8.716 -0.176 1.00 0.00 C ATOM 191 CG LEU A 12 -8.465 -9.754 0.093 1.00 0.00 C ATOM 192 CD1 LEU A 12 -8.163 -11.097 -0.553 1.00 0.00 C ATOM 193 CD2 LEU A 12 -8.672 -9.917 1.590 1.00 0.00 C ATOM 0 H LEU A 12 -5.966 -9.639 -2.381 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.175 -7.753 -1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.402 -9.172 0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.514 -7.877 0.501 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.383 -9.380 -0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.972 -11.795 -0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.072 -10.970 -1.632 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.228 -11.491 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.458 -10.651 1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.745 -10.257 2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.962 -8.960 2.023 1.00 0.00 H new ATOM 205 N ASP A 13 -6.383 -6.016 -2.341 1.00 0.00 N ATOM 206 CA ASP A 13 -5.457 -4.915 -2.409 1.00 0.00 C ATOM 207 C ASP A 13 -6.211 -3.666 -2.783 1.00 0.00 C ATOM 208 O ASP A 13 -7.153 -3.715 -3.589 1.00 0.00 O ATOM 209 CB ASP A 13 -4.347 -5.168 -3.446 1.00 0.00 C ATOM 210 CG ASP A 13 -4.826 -5.080 -4.882 1.00 0.00 C ATOM 211 OD1 ASP A 13 -5.466 -6.029 -5.383 1.00 0.00 O ATOM 212 OD2 ASP A 13 -4.540 -4.066 -5.559 1.00 0.00 O ATOM 0 H ASP A 13 -7.213 -5.904 -2.923 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.985 -4.804 -1.433 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.547 -4.443 -3.294 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.919 -6.156 -3.274 1.00 0.00 H new ATOM 217 N ASP A 14 -5.880 -2.587 -2.144 1.00 0.00 N ATOM 218 CA ASP A 14 -6.458 -1.303 -2.470 1.00 0.00 C ATOM 219 C ASP A 14 -5.392 -0.207 -2.567 1.00 0.00 C ATOM 220 O ASP A 14 -5.696 0.952 -2.844 1.00 0.00 O ATOM 221 CB ASP A 14 -7.614 -0.922 -1.521 1.00 0.00 C ATOM 222 CG ASP A 14 -7.238 -0.763 -0.064 1.00 0.00 C ATOM 223 OD1 ASP A 14 -7.305 -1.752 0.701 1.00 0.00 O ATOM 224 OD2 ASP A 14 -6.945 0.375 0.365 1.00 0.00 O ATOM 0 H ASP A 14 -5.203 -2.562 -1.381 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.900 -1.397 -3.462 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.053 0.013 -1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.389 -1.685 -1.597 1.00 0.00 H new ATOM 229 N CYS A 15 -4.144 -0.573 -2.345 1.00 0.00 N ATOM 230 CA CYS A 15 -3.029 0.369 -2.479 1.00 0.00 C ATOM 231 C CYS A 15 -2.803 0.726 -3.946 1.00 0.00 C ATOM 232 O CYS A 15 -2.742 -0.173 -4.790 1.00 0.00 O ATOM 233 CB CYS A 15 -1.740 -0.228 -1.890 1.00 0.00 C ATOM 234 SG CYS A 15 -1.746 -0.452 -0.080 1.00 0.00 S ATOM 0 H CYS A 15 -3.868 -1.516 -2.070 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.285 1.273 -1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.559 -1.195 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.904 0.418 -2.158 1.00 0.00 H new ATOM 239 N CYS A 16 -2.680 2.035 -4.252 1.00 0.00 N ATOM 240 CA CYS A 16 -2.415 2.502 -5.631 1.00 0.00 C ATOM 241 C CYS A 16 -1.116 1.897 -6.146 1.00 0.00 C ATOM 242 O CYS A 16 -0.952 1.648 -7.342 1.00 0.00 O ATOM 243 CB CYS A 16 -2.244 4.010 -5.672 1.00 0.00 C ATOM 244 SG CYS A 16 -3.494 4.992 -4.810 1.00 0.00 S ATOM 0 H CYS A 16 -2.760 2.785 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.265 2.199 -6.243 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.269 4.254 -5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.226 4.322 -6.716 1.00 0.00 H new ATOM 249 N SER A 17 -0.197 1.688 -5.224 1.00 0.00 N ATOM 250 CA SER A 17 1.082 1.126 -5.494 1.00 0.00 C ATOM 251 C SER A 17 0.970 -0.298 -6.068 1.00 0.00 C ATOM 252 O SER A 17 1.743 -0.683 -6.948 1.00 0.00 O ATOM 253 CB SER A 17 1.875 1.186 -4.198 1.00 0.00 C ATOM 254 OG SER A 17 0.990 1.067 -3.074 1.00 0.00 O ATOM 0 H SER A 17 -0.339 1.917 -4.240 1.00 0.00 H new ATOM 0 HA SER A 17 1.602 1.692 -6.267 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.613 0.384 -4.176 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.424 2.126 -4.141 1.00 0.00 H new ATOM 0 HG SER A 17 1.127 0.199 -2.640 1.00 0.00 H new ATOM 260 N ARG A 18 -0.020 -1.050 -5.572 1.00 0.00 N ATOM 261 CA ARG A 18 -0.357 -2.396 -6.041 1.00 0.00 C ATOM 262 C ARG A 18 0.859 -3.352 -5.963 1.00 0.00 C ATOM 263 O ARG A 18 0.931 -4.347 -6.673 1.00 0.00 O ATOM 264 CB ARG A 18 -0.934 -2.301 -7.481 1.00 0.00 C ATOM 265 CG ARG A 18 -2.185 -3.142 -7.700 1.00 0.00 C ATOM 266 CD ARG A 18 -1.892 -4.622 -7.657 1.00 0.00 C ATOM 267 NE ARG A 18 -3.096 -5.405 -7.450 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.341 -6.619 -7.933 1.00 0.00 C ATOM 269 NH1 ARG A 18 -2.579 -7.140 -8.887 1.00 0.00 N ATOM 270 NH2 ARG A 18 -4.363 -7.297 -7.458 1.00 0.00 N ATOM 0 H ARG A 18 -0.623 -0.730 -4.814 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.116 -2.824 -5.386 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.165 -1.259 -7.701 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.168 -2.615 -8.190 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.923 -2.897 -6.937 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.627 -2.889 -8.664 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.417 -4.926 -8.590 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.182 -4.829 -6.856 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.826 -4.982 -6.877 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.793 -6.607 -9.260 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.780 -8.073 -9.247 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.952 -6.890 -6.731 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.567 -8.230 -7.816 1.00 0.00 H new ATOM 284 N LYS A 19 1.768 -3.073 -5.069 1.00 0.00 N ATOM 285 CA LYS A 19 2.947 -3.886 -4.928 1.00 0.00 C ATOM 286 C LYS A 19 3.053 -4.315 -3.484 1.00 0.00 C ATOM 287 O LYS A 19 2.904 -3.490 -2.591 1.00 0.00 O ATOM 288 CB LYS A 19 4.186 -3.089 -5.355 1.00 0.00 C ATOM 289 CG LYS A 19 5.464 -3.905 -5.427 1.00 0.00 C ATOM 290 CD LYS A 19 6.641 -3.039 -5.833 1.00 0.00 C ATOM 291 CE LYS A 19 7.920 -3.842 -5.990 1.00 0.00 C ATOM 292 NZ LYS A 19 7.801 -4.882 -7.031 1.00 0.00 N ATOM 0 H LYS A 19 1.715 -2.285 -4.424 1.00 0.00 H new ATOM 0 HA LYS A 19 2.882 -4.767 -5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.998 -2.645 -6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.333 -2.267 -4.654 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.662 -4.363 -4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.341 -4.717 -6.144 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.412 -2.537 -6.773 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.792 -2.261 -5.084 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.740 -3.170 -6.242 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.172 -4.310 -5.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.748 -5.230 -7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.227 -5.670 -6.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.344 -4.479 -7.874 1.00 0.00 H new ATOM 306 N CYS A 20 3.285 -5.577 -3.258 1.00 0.00 N ATOM 307 CA CYS A 20 3.340 -6.106 -1.909 1.00 0.00 C ATOM 308 C CYS A 20 4.696 -6.716 -1.633 1.00 0.00 C ATOM 309 O CYS A 20 5.309 -7.298 -2.528 1.00 0.00 O ATOM 310 CB CYS A 20 2.262 -7.169 -1.730 1.00 0.00 C ATOM 311 SG CYS A 20 0.577 -6.591 -2.102 1.00 0.00 S ATOM 0 H CYS A 20 3.441 -6.269 -3.991 1.00 0.00 H new ATOM 0 HA CYS A 20 3.171 -5.288 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.494 -8.018 -2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.291 -7.531 -0.702 1.00 0.00 H new ATOM 316 N ASN A 21 5.190 -6.553 -0.422 1.00 0.00 N ATOM 317 CA ASN A 21 6.445 -7.186 -0.039 1.00 0.00 C ATOM 318 C ASN A 21 6.131 -8.563 0.552 1.00 0.00 C ATOM 319 O ASN A 21 4.952 -8.945 0.636 1.00 0.00 O ATOM 320 CB ASN A 21 7.280 -6.325 0.958 1.00 0.00 C ATOM 321 CG ASN A 21 6.783 -6.327 2.405 1.00 0.00 C ATOM 322 OD1 ASN A 21 7.153 -7.191 3.184 1.00 0.00 O ATOM 323 ND2 ASN A 21 5.991 -5.364 2.781 1.00 0.00 N ATOM 0 H ASN A 21 4.751 -5.995 0.310 1.00 0.00 H new ATOM 0 HA ASN A 21 7.065 -7.288 -0.929 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.310 -6.682 0.945 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.295 -5.296 0.599 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.665 -5.319 3.746 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.697 -4.654 2.110 1.00 0.00 H new ATOM 330 N ARG A 22 7.157 -9.294 0.979 1.00 0.00 N ATOM 331 CA ARG A 22 7.003 -10.661 1.507 1.00 0.00 C ATOM 332 C ARG A 22 6.068 -10.745 2.721 1.00 0.00 C ATOM 333 O ARG A 22 5.403 -11.752 2.919 1.00 0.00 O ATOM 334 CB ARG A 22 8.362 -11.277 1.842 1.00 0.00 C ATOM 335 CG ARG A 22 9.147 -10.547 2.905 1.00 0.00 C ATOM 336 CD ARG A 22 10.500 -11.185 3.101 1.00 0.00 C ATOM 337 NE ARG A 22 11.309 -10.463 4.078 1.00 0.00 N ATOM 338 CZ ARG A 22 12.303 -11.007 4.796 1.00 0.00 C ATOM 339 NH1 ARG A 22 12.609 -12.299 4.659 1.00 0.00 N ATOM 340 NH2 ARG A 22 12.975 -10.261 5.654 1.00 0.00 N ATOM 0 H ARG A 22 8.122 -8.962 0.972 1.00 0.00 H new ATOM 0 HA ARG A 22 6.533 -11.236 0.709 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.208 -12.306 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.961 -11.317 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.270 -9.502 2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.594 -10.558 3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.370 -12.216 3.429 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.027 -11.218 2.147 1.00 0.00 H new ATOM 0 HE ARG A 22 11.104 -9.475 4.225 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.086 -12.880 4.005 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.366 -12.705 5.209 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.737 -9.276 5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.732 -10.670 6.202 1.00 0.00 H new ATOM 354 N PHE A 23 5.994 -9.682 3.501 1.00 0.00 N ATOM 355 CA PHE A 23 5.137 -9.659 4.679 1.00 0.00 C ATOM 356 C PHE A 23 3.732 -9.181 4.332 1.00 0.00 C ATOM 357 O PHE A 23 2.949 -8.846 5.214 1.00 0.00 O ATOM 358 CB PHE A 23 5.740 -8.783 5.778 1.00 0.00 C ATOM 359 CG PHE A 23 7.048 -9.289 6.309 1.00 0.00 C ATOM 360 CD1 PHE A 23 7.097 -10.461 7.041 1.00 0.00 C ATOM 361 CD2 PHE A 23 8.223 -8.594 6.087 1.00 0.00 C ATOM 362 CE1 PHE A 23 8.292 -10.934 7.541 1.00 0.00 C ATOM 363 CE2 PHE A 23 9.422 -9.060 6.584 1.00 0.00 C ATOM 364 CZ PHE A 23 9.458 -10.234 7.313 1.00 0.00 C ATOM 0 H PHE A 23 6.517 -8.821 3.342 1.00 0.00 H new ATOM 0 HA PHE A 23 5.066 -10.681 5.052 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.883 -7.775 5.388 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.029 -8.709 6.601 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.187 -11.013 7.224 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.201 -7.676 5.518 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.315 -11.851 8.110 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.333 -8.508 6.404 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.396 -10.602 7.703 1.00 0.00 H new ATOM 374 N ASN A 24 3.434 -9.141 3.039 1.00 0.00 N ATOM 375 CA ASN A 24 2.106 -8.785 2.517 1.00 0.00 C ATOM 376 C ASN A 24 1.708 -7.366 2.811 1.00 0.00 C ATOM 377 O ASN A 24 0.540 -7.069 2.944 1.00 0.00 O ATOM 378 CB ASN A 24 1.007 -9.762 2.974 1.00 0.00 C ATOM 379 CG ASN A 24 1.035 -11.064 2.219 1.00 0.00 C ATOM 380 OD1 ASN A 24 1.710 -12.013 2.615 1.00 0.00 O ATOM 381 ND2 ASN A 24 0.299 -11.128 1.135 1.00 0.00 N ATOM 0 H ASN A 24 4.112 -9.357 2.308 1.00 0.00 H new ATOM 0 HA ASN A 24 2.202 -8.871 1.435 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.125 -9.962 4.039 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.032 -9.292 2.844 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.272 -11.988 0.587 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.247 -10.318 0.840 1.00 0.00 H new ATOM 388 N LYS A 25 2.659 -6.488 2.907 1.00 0.00 N ATOM 389 CA LYS A 25 2.331 -5.098 3.033 1.00 0.00 C ATOM 390 C LYS A 25 2.696 -4.391 1.764 1.00 0.00 C ATOM 391 O LYS A 25 3.651 -4.793 1.075 1.00 0.00 O ATOM 392 CB LYS A 25 3.003 -4.422 4.212 1.00 0.00 C ATOM 393 CG LYS A 25 2.642 -4.989 5.558 1.00 0.00 C ATOM 394 CD LYS A 25 3.110 -4.057 6.644 1.00 0.00 C ATOM 395 CE LYS A 25 3.017 -4.692 8.015 1.00 0.00 C ATOM 396 NZ LYS A 25 3.943 -5.837 8.153 1.00 0.00 N ATOM 0 H LYS A 25 3.656 -6.703 2.901 1.00 0.00 H new ATOM 0 HA LYS A 25 1.258 -5.038 3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.083 -4.490 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.746 -3.363 4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.563 -5.130 5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.100 -5.970 5.685 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.141 -3.763 6.450 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.510 -3.147 6.624 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.244 -3.947 8.777 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.995 -5.027 8.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.095 -6.041 9.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.534 -6.673 7.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.853 -5.604 7.706 1.00 0.00 H new ATOM 410 N CYS A 26 1.943 -3.385 1.445 1.00 0.00 N ATOM 411 CA CYS A 26 2.156 -2.589 0.257 1.00 0.00 C ATOM 412 C CYS A 26 3.515 -1.883 0.310 1.00 0.00 C ATOM 413 O CYS A 26 3.959 -1.457 1.373 1.00 0.00 O ATOM 414 CB CYS A 26 1.072 -1.528 0.160 1.00 0.00 C ATOM 415 SG CYS A 26 -0.641 -2.137 0.191 1.00 0.00 S ATOM 0 H CYS A 26 1.147 -3.081 2.006 1.00 0.00 H new ATOM 0 HA CYS A 26 2.127 -3.252 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.203 -0.826 0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.221 -0.967 -0.763 1.00 0.00 H new ATOM 420 N VAL A 27 4.164 -1.790 -0.820 1.00 0.00 N ATOM 421 CA VAL A 27 5.419 -1.069 -0.972 1.00 0.00 C ATOM 422 C VAL A 27 5.360 -0.266 -2.262 1.00 0.00 C ATOM 423 O VAL A 27 4.447 -0.470 -3.071 1.00 0.00 O ATOM 424 CB VAL A 27 6.680 -2.000 -0.974 1.00 0.00 C ATOM 425 CG1 VAL A 27 6.915 -2.612 0.395 1.00 0.00 C ATOM 426 CG2 VAL A 27 6.549 -3.100 -2.016 1.00 0.00 C ATOM 0 H VAL A 27 3.835 -2.220 -1.685 1.00 0.00 H new ATOM 0 HA VAL A 27 5.531 -0.417 -0.106 1.00 0.00 H new ATOM 0 HB VAL A 27 7.539 -1.379 -1.228 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.796 -3.252 0.361 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.071 -1.819 1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.047 -3.205 0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.438 -3.730 -1.994 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.670 -3.706 -1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.445 -2.654 -3.005 1.00 0.00 H new ATOM 436 N LEU A 28 6.303 0.624 -2.463 1.00 0.00 N ATOM 437 CA LEU A 28 6.291 1.470 -3.636 1.00 0.00 C ATOM 438 C LEU A 28 7.005 0.861 -4.816 1.00 0.00 C ATOM 439 O LEU A 28 8.184 0.510 -4.735 1.00 0.00 O ATOM 440 CB LEU A 28 6.833 2.867 -3.354 1.00 0.00 C ATOM 441 CG LEU A 28 5.900 3.803 -2.614 1.00 0.00 C ATOM 442 CD1 LEU A 28 6.652 5.044 -2.177 1.00 0.00 C ATOM 443 CD2 LEU A 28 4.726 4.201 -3.501 1.00 0.00 C ATOM 0 H LEU A 28 7.088 0.782 -1.831 1.00 0.00 H new ATOM 0 HA LEU A 28 5.238 1.561 -3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.752 2.769 -2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.102 3.330 -4.304 1.00 0.00 H new ATOM 0 HG LEU A 28 5.516 3.284 -1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.974 5.712 -1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.472 4.759 -1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.052 5.555 -3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.067 4.873 -2.952 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.098 4.706 -4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.172 3.309 -3.794 1.00 0.00 H new ATOM 455 N PRO A 29 6.290 0.725 -5.923 1.00 0.00 N ATOM 456 CA PRO A 29 6.840 0.249 -7.179 1.00 0.00 C ATOM 457 C PRO A 29 7.544 1.392 -7.916 1.00 0.00 C ATOM 458 O PRO A 29 7.766 2.470 -7.353 1.00 0.00 O ATOM 459 CB PRO A 29 5.585 -0.162 -7.949 1.00 0.00 C ATOM 460 CG PRO A 29 4.558 0.792 -7.483 1.00 0.00 C ATOM 461 CD PRO A 29 4.854 1.018 -6.032 1.00 0.00 C ATOM 0 HA PRO A 29 7.573 -0.549 -7.061 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.736 -0.093 -9.026 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.302 -1.192 -7.732 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.606 1.726 -8.044 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.555 0.388 -7.621 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.630 2.042 -5.732 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.261 0.362 -5.395 1.00 0.00 H new ATOM 469 N GLU A 30 7.844 1.176 -9.162 1.00 0.00 N ATOM 470 CA GLU A 30 8.503 2.172 -9.978 1.00 0.00 C ATOM 471 C GLU A 30 7.497 3.250 -10.393 1.00 0.00 C ATOM 472 O GLU A 30 7.839 4.426 -10.508 1.00 0.00 O ATOM 473 CB GLU A 30 9.143 1.536 -11.233 1.00 0.00 C ATOM 474 CG GLU A 30 10.232 0.473 -10.975 1.00 0.00 C ATOM 475 CD GLU A 30 9.739 -0.766 -10.247 1.00 0.00 C ATOM 476 OE1 GLU A 30 8.657 -1.299 -10.604 1.00 0.00 O ATOM 477 OE2 GLU A 30 10.393 -1.207 -9.286 1.00 0.00 O ATOM 0 H GLU A 30 7.641 0.304 -9.650 1.00 0.00 H new ATOM 0 HA GLU A 30 9.299 2.624 -9.387 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.352 1.079 -11.828 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.577 2.332 -11.838 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.662 0.171 -11.930 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.035 0.926 -10.393 1.00 0.00 H new ATOM 484 N THR A 31 6.253 2.839 -10.585 1.00 0.00 N ATOM 485 CA THR A 31 5.190 3.742 -10.984 1.00 0.00 C ATOM 486 C THR A 31 4.669 4.586 -9.807 1.00 0.00 C ATOM 487 O THR A 31 4.012 5.607 -10.003 1.00 0.00 O ATOM 488 CB THR A 31 4.045 2.947 -11.617 1.00 0.00 C ATOM 489 OG1 THR A 31 3.686 1.886 -10.735 1.00 0.00 O ATOM 490 CG2 THR A 31 4.455 2.376 -12.969 1.00 0.00 C ATOM 0 H THR A 31 5.954 1.871 -10.468 1.00 0.00 H new ATOM 0 HA THR A 31 5.603 4.436 -11.716 1.00 0.00 H new ATOM 0 HB THR A 31 3.196 3.612 -11.778 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.952 1.369 -11.127 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.622 1.816 -13.395 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.727 3.190 -13.641 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.310 1.712 -12.840 1.00 0.00 H new ATOM 498 N GLY A 32 4.980 4.158 -8.598 1.00 0.00 N ATOM 499 CA GLY A 32 4.539 4.868 -7.421 1.00 0.00 C ATOM 500 C GLY A 32 3.129 4.479 -7.006 1.00 0.00 C ATOM 501 O GLY A 32 2.709 3.332 -7.194 1.00 0.00 O ATOM 0 H GLY A 32 5.535 3.323 -8.409 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.226 4.666 -6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.576 5.941 -7.611 1.00 0.00 H new ATOM 505 N GLY A 33 2.409 5.415 -6.460 1.00 0.00 N ATOM 506 CA GLY A 33 1.066 5.165 -6.014 1.00 0.00 C ATOM 507 C GLY A 33 0.942 5.325 -4.519 1.00 0.00 C ATOM 508 O GLY A 33 0.439 4.436 -3.823 1.00 0.00 O ATOM 0 H GLY A 33 2.733 6.371 -6.311 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.382 5.852 -6.513 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.769 4.156 -6.299 1.00 0.00 H new ATOM 512 N GLY A 34 1.357 6.470 -4.030 1.00 0.00 N ATOM 513 CA GLY A 34 1.367 6.726 -2.610 1.00 0.00 C ATOM 514 C GLY A 34 0.128 7.457 -2.115 1.00 0.00 C ATOM 515 O GLY A 34 0.184 8.143 -1.086 1.00 0.00 O ATOM 0 H GLY A 34 1.695 7.245 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.456 5.778 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.250 7.315 -2.361 1.00 0.00 H new