USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 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 H1 : A 1 CYS N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 GLY C :(NH2R) USER MOD Set 1.1: A 5 ASN : amide:sc= 0.714 K(o=1.6,f=-4.5) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 177:sc= 0.862 (180deg=-0.0479) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.551 F(o=-1.1,f=-0.55) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc=-0.00275 (180deg=-0.116) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 11 HIS : no HD1:sc= -0.0121 X(o=-0.012,f=-0.16) USER MOD Single : A 17 SER OG : rot 163:sc= 1.23 USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.0178 (180deg=-0.149) USER MOD Single : A 21 ASN : amide:sc= -1.6! C(o=-1.6!,f=-12!) USER MOD Single : A 24 ASN : amide:sc= -0.162 X(o=-0.16,f=-0.012) USER MOD Single : A 31 THR OG1 : rot 44:sc= 0.279 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.706 8.589 -1.612 1.00 0.00 N ATOM 2 CA CYS A 1 -0.529 7.887 -1.851 1.00 0.00 C ATOM 3 C CYS A 1 -0.688 6.914 -0.681 1.00 0.00 C ATOM 4 O CYS A 1 0.015 7.084 0.335 1.00 0.00 O ATOM 5 CB CYS A 1 -0.461 7.144 -3.218 1.00 0.00 C ATOM 6 SG CYS A 1 -2.090 6.757 -3.982 1.00 0.00 S ATOM 0 H3 CYS A 1 0.872 9.271 -2.379 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.385 8.559 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.114 7.753 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.088 6.213 -3.080 1.00 0.00 H new ATOM 11 N ARG A 2 -1.571 5.926 -0.818 1.00 0.00 N ATOM 12 CA ARG A 2 -1.857 4.915 0.210 1.00 0.00 C ATOM 13 C ARG A 2 -0.555 4.348 0.786 1.00 0.00 C ATOM 14 O ARG A 2 0.300 3.858 0.038 1.00 0.00 O ATOM 15 CB ARG A 2 -2.675 3.794 -0.428 1.00 0.00 C ATOM 16 CG ARG A 2 -3.275 2.796 0.532 1.00 0.00 C ATOM 17 CD ARG A 2 -4.299 3.446 1.437 1.00 0.00 C ATOM 18 NE ARG A 2 -5.046 2.451 2.189 1.00 0.00 N ATOM 19 CZ ARG A 2 -5.777 2.676 3.270 1.00 0.00 C ATOM 20 NH1 ARG A 2 -5.900 3.898 3.771 1.00 0.00 N ATOM 21 NH2 ARG A 2 -6.411 1.668 3.825 1.00 0.00 N ATOM 0 H ARG A 2 -2.123 5.799 -1.666 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.417 5.373 1.026 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.481 4.242 -1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.037 3.257 -1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.744 1.987 -0.028 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.485 2.350 1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.799 4.126 2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.986 4.046 0.840 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.003 1.489 1.852 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.427 4.683 3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.467 4.053 4.604 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.335 0.734 3.423 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.979 1.820 4.658 1.00 0.00 H new ATOM 35 N ILE A 3 -0.418 4.452 2.096 1.00 0.00 N ATOM 36 CA ILE A 3 0.797 4.067 2.809 1.00 0.00 C ATOM 37 C ILE A 3 1.200 2.597 2.606 1.00 0.00 C ATOM 38 O ILE A 3 0.347 1.714 2.436 1.00 0.00 O ATOM 39 CB ILE A 3 0.701 4.362 4.325 1.00 0.00 C ATOM 40 CG1 ILE A 3 -0.482 3.612 4.959 1.00 0.00 C ATOM 41 CG2 ILE A 3 0.611 5.856 4.565 1.00 0.00 C ATOM 42 CD1 ILE A 3 -0.615 3.807 6.450 1.00 0.00 C ATOM 0 H ILE A 3 -1.153 4.810 2.706 1.00 0.00 H new ATOM 0 HA ILE A 3 1.577 4.686 2.365 1.00 0.00 H new ATOM 0 HB ILE A 3 1.608 3.999 4.809 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.404 3.939 4.478 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.375 2.547 4.752 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.544 6.049 5.636 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.499 6.343 4.163 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.275 6.251 4.069 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.474 3.244 6.815 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.289 3.452 6.945 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.756 4.866 6.667 1.00 0.00 H new ATOM 69 N ASN A 5 2.020 0.423 4.617 1.00 0.00 N ATOM 70 CA ASN A 5 1.812 -0.383 5.810 1.00 0.00 C ATOM 71 C ASN A 5 0.472 -1.108 5.705 1.00 0.00 C ATOM 72 O ASN A 5 0.057 -1.856 6.594 1.00 0.00 O ATOM 73 CB ASN A 5 1.876 0.487 7.080 1.00 0.00 C ATOM 74 CG ASN A 5 1.913 -0.342 8.356 1.00 0.00 C ATOM 75 OD1 ASN A 5 2.444 -1.460 8.371 1.00 0.00 O ATOM 76 ND2 ASN A 5 1.371 0.182 9.423 1.00 0.00 N ATOM 0 HA ASN A 5 2.609 -1.123 5.884 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.762 1.121 7.037 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.011 1.149 7.106 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.377 -0.333 10.303 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.942 1.106 9.376 1.00 0.00 H new ATOM 83 N GLN A 6 -0.184 -0.900 4.595 1.00 0.00 N ATOM 84 CA GLN A 6 -1.472 -1.495 4.347 1.00 0.00 C ATOM 85 C GLN A 6 -1.333 -2.904 3.809 1.00 0.00 C ATOM 86 O GLN A 6 -0.241 -3.334 3.453 1.00 0.00 O ATOM 87 CB GLN A 6 -2.288 -0.621 3.400 1.00 0.00 C ATOM 88 CG GLN A 6 -2.699 0.697 4.018 1.00 0.00 C ATOM 89 CD GLN A 6 -3.603 0.513 5.224 1.00 0.00 C ATOM 90 OE1 GLN A 6 -4.469 -0.481 5.182 1.00 0.00 O flip ATOM 91 NE2 GLN A 6 -3.566 1.302 6.163 1.00 0.00 N flip ATOM 0 H GLN A 6 0.159 -0.312 3.835 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.004 -1.561 5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.705 -0.428 2.500 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.181 -1.165 3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.808 1.249 4.316 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.213 1.301 3.271 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.884 2.060 6.165 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.217 1.199 6.941 1.00 0.00 H new ATOM 100 N LYS A 7 -2.435 -3.612 3.776 1.00 0.00 N ATOM 101 CA LYS A 7 -2.487 -4.974 3.287 1.00 0.00 C ATOM 102 C LYS A 7 -2.697 -4.956 1.796 1.00 0.00 C ATOM 103 O LYS A 7 -3.565 -4.226 1.305 1.00 0.00 O ATOM 104 CB LYS A 7 -3.659 -5.708 3.947 1.00 0.00 C ATOM 105 CG LYS A 7 -3.546 -5.845 5.460 1.00 0.00 C ATOM 106 CD LYS A 7 -2.425 -6.794 5.868 1.00 0.00 C ATOM 107 CE LYS A 7 -2.718 -8.236 5.458 1.00 0.00 C ATOM 108 NZ LYS A 7 -3.873 -8.807 6.186 1.00 0.00 N ATOM 0 H LYS A 7 -3.337 -3.256 4.092 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.553 -5.483 3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.582 -5.179 3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.741 -6.703 3.510 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.368 -4.864 5.900 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.492 -6.208 5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.491 -6.470 5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.284 -6.746 6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.913 -8.273 4.386 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.836 -8.850 5.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.918 -9.832 6.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.763 -8.630 7.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.750 -8.361 5.850 1.00 0.00 H new ATOM 122 N CYS A 8 -1.926 -5.718 1.073 1.00 0.00 N ATOM 123 CA CYS A 8 -2.091 -5.752 -0.366 1.00 0.00 C ATOM 124 C CYS A 8 -2.543 -7.114 -0.828 1.00 0.00 C ATOM 125 O CYS A 8 -2.113 -8.136 -0.284 1.00 0.00 O ATOM 126 CB CYS A 8 -0.792 -5.393 -1.064 1.00 0.00 C ATOM 127 SG CYS A 8 0.565 -6.519 -0.676 1.00 0.00 S ATOM 0 H CYS A 8 -1.187 -6.317 1.441 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.855 -5.019 -0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.956 -5.391 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.505 -4.380 -0.783 1.00 0.00 H new ATOM 132 N PHE A 9 -3.421 -7.127 -1.803 1.00 0.00 N ATOM 133 CA PHE A 9 -3.897 -8.332 -2.447 1.00 0.00 C ATOM 134 C PHE A 9 -4.197 -7.988 -3.886 1.00 0.00 C ATOM 135 O PHE A 9 -4.446 -6.819 -4.192 1.00 0.00 O ATOM 136 CB PHE A 9 -5.147 -8.929 -1.752 1.00 0.00 C ATOM 137 CG PHE A 9 -4.878 -9.525 -0.392 1.00 0.00 C ATOM 138 CD1 PHE A 9 -4.307 -10.783 -0.279 1.00 0.00 C ATOM 139 CD2 PHE A 9 -5.184 -8.829 0.767 1.00 0.00 C ATOM 140 CE1 PHE A 9 -4.046 -11.333 0.959 1.00 0.00 C ATOM 141 CE2 PHE A 9 -4.927 -9.375 2.007 1.00 0.00 C ATOM 142 CZ PHE A 9 -4.356 -10.630 2.104 1.00 0.00 C ATOM 0 H PHE A 9 -3.837 -6.276 -2.182 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.127 -9.101 -2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.900 -8.147 -1.650 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.572 -9.699 -2.395 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.063 -11.340 -1.172 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.629 -7.847 0.698 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.599 -12.314 1.031 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.172 -8.822 2.902 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.153 -11.059 3.074 1.00 0.00 H new ATOM 152 N GLN A 10 -4.196 -8.979 -4.750 1.00 0.00 N ATOM 153 CA GLN A 10 -4.399 -8.782 -6.188 1.00 0.00 C ATOM 154 C GLN A 10 -5.776 -8.202 -6.476 1.00 0.00 C ATOM 155 O GLN A 10 -5.942 -7.350 -7.364 1.00 0.00 O ATOM 156 CB GLN A 10 -4.207 -10.103 -6.937 1.00 0.00 C ATOM 157 CG GLN A 10 -2.793 -10.656 -6.851 1.00 0.00 C ATOM 158 CD GLN A 10 -2.650 -12.032 -7.471 1.00 0.00 C ATOM 159 OE1 GLN A 10 -3.374 -12.401 -8.404 1.00 0.00 O ATOM 160 NE2 GLN A 10 -1.715 -12.801 -6.975 1.00 0.00 N ATOM 0 H GLN A 10 -4.054 -9.953 -4.484 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.655 -8.067 -6.539 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.901 -10.842 -6.536 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.467 -9.957 -7.985 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.110 -9.968 -7.349 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.491 -10.703 -5.805 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.135 -12.467 -6.205 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.566 -13.735 -7.358 1.00 0.00 H new ATOM 169 N HIS A 11 -6.740 -8.619 -5.694 1.00 0.00 N ATOM 170 CA HIS A 11 -8.109 -8.162 -5.848 1.00 0.00 C ATOM 171 C HIS A 11 -8.406 -6.996 -4.898 1.00 0.00 C ATOM 172 O HIS A 11 -9.552 -6.589 -4.734 1.00 0.00 O ATOM 173 CB HIS A 11 -9.102 -9.330 -5.629 1.00 0.00 C ATOM 174 CG HIS A 11 -9.060 -9.962 -4.257 1.00 0.00 C ATOM 175 ND1 HIS A 11 -8.218 -10.995 -3.911 1.00 0.00 N ATOM 176 CD2 HIS A 11 -9.781 -9.680 -3.142 1.00 0.00 C ATOM 177 CE1 HIS A 11 -8.437 -11.304 -2.632 1.00 0.00 C ATOM 178 NE2 HIS A 11 -9.383 -10.531 -2.114 1.00 0.00 N ATOM 0 H HIS A 11 -6.604 -9.284 -4.932 1.00 0.00 H new ATOM 0 HA HIS A 11 -8.236 -7.799 -6.868 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -10.113 -8.966 -5.813 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.901 -10.101 -6.373 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -10.542 -8.917 -3.064 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.915 -12.079 -2.091 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.744 -10.555 -1.160 1.00 0.00 H new ATOM 186 N LEU A 12 -7.374 -6.453 -4.291 1.00 0.00 N ATOM 187 CA LEU A 12 -7.531 -5.368 -3.380 1.00 0.00 C ATOM 188 C LEU A 12 -6.863 -4.128 -3.962 1.00 0.00 C ATOM 189 O LEU A 12 -5.644 -4.050 -4.084 1.00 0.00 O ATOM 190 CB LEU A 12 -6.956 -5.737 -2.013 1.00 0.00 C ATOM 191 CG LEU A 12 -7.140 -4.711 -0.904 1.00 0.00 C ATOM 192 CD1 LEU A 12 -8.619 -4.457 -0.644 1.00 0.00 C ATOM 193 CD2 LEU A 12 -6.458 -5.175 0.362 1.00 0.00 C ATOM 0 H LEU A 12 -6.410 -6.758 -4.422 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.589 -5.152 -3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.412 -6.673 -1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.889 -5.926 -2.131 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.682 -3.776 -1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.727 -3.721 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.089 -4.081 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.101 -5.388 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.599 -4.430 1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.890 -6.123 0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.392 -5.307 0.174 1.00 0.00 H new ATOM 205 N ASP A 13 -7.675 -3.168 -4.308 1.00 0.00 N ATOM 206 CA ASP A 13 -7.241 -1.947 -4.988 1.00 0.00 C ATOM 207 C ASP A 13 -6.993 -0.846 -3.996 1.00 0.00 C ATOM 208 O ASP A 13 -6.891 0.328 -4.365 1.00 0.00 O ATOM 209 CB ASP A 13 -8.317 -1.483 -5.983 1.00 0.00 C ATOM 210 CG ASP A 13 -8.530 -2.433 -7.128 1.00 0.00 C ATOM 211 OD1 ASP A 13 -9.154 -3.498 -6.932 1.00 0.00 O ATOM 212 OD2 ASP A 13 -8.078 -2.131 -8.254 1.00 0.00 O ATOM 0 H ASP A 13 -8.679 -3.199 -4.129 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.316 -2.170 -5.519 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.259 -1.352 -5.451 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.036 -0.507 -6.379 1.00 0.00 H new ATOM 217 N ASP A 14 -6.884 -1.225 -2.743 1.00 0.00 N ATOM 218 CA ASP A 14 -6.684 -0.283 -1.652 1.00 0.00 C ATOM 219 C ASP A 14 -5.389 0.489 -1.839 1.00 0.00 C ATOM 220 O ASP A 14 -5.375 1.725 -1.797 1.00 0.00 O ATOM 221 CB ASP A 14 -6.704 -1.012 -0.301 1.00 0.00 C ATOM 222 CG ASP A 14 -6.592 -0.077 0.882 1.00 0.00 C ATOM 223 OD1 ASP A 14 -7.490 0.777 1.068 1.00 0.00 O ATOM 224 OD2 ASP A 14 -5.610 -0.176 1.653 1.00 0.00 O ATOM 0 H ASP A 14 -6.931 -2.199 -2.445 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.504 0.435 -1.660 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.628 -1.584 -0.218 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.882 -1.728 -0.269 1.00 0.00 H new ATOM 229 N CYS A 15 -4.329 -0.230 -2.111 1.00 0.00 N ATOM 230 CA CYS A 15 -3.041 0.373 -2.335 1.00 0.00 C ATOM 231 C CYS A 15 -2.846 0.691 -3.796 1.00 0.00 C ATOM 232 O CYS A 15 -2.984 -0.178 -4.655 1.00 0.00 O ATOM 233 CB CYS A 15 -1.943 -0.520 -1.807 1.00 0.00 C ATOM 234 SG CYS A 15 -2.117 -0.829 -0.034 1.00 0.00 S ATOM 0 H CYS A 15 -4.335 -1.247 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.996 1.315 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.957 -1.469 -2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.975 -0.058 -2.002 1.00 0.00 H new ATOM 239 N CYS A 16 -2.494 1.936 -4.047 1.00 0.00 N ATOM 240 CA CYS A 16 -2.351 2.534 -5.373 1.00 0.00 C ATOM 241 C CYS A 16 -1.473 1.690 -6.313 1.00 0.00 C ATOM 242 O CYS A 16 -1.821 1.465 -7.481 1.00 0.00 O ATOM 243 CB CYS A 16 -1.744 3.929 -5.183 1.00 0.00 C ATOM 244 SG CYS A 16 -2.399 4.774 -3.688 1.00 0.00 S ATOM 0 H CYS A 16 -2.288 2.597 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.331 2.588 -5.847 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.660 3.844 -5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.953 4.537 -6.063 1.00 0.00 H new ATOM 249 N SER A 17 -0.388 1.176 -5.796 1.00 0.00 N ATOM 250 CA SER A 17 0.555 0.449 -6.591 1.00 0.00 C ATOM 251 C SER A 17 0.167 -1.018 -6.779 1.00 0.00 C ATOM 252 O SER A 17 0.586 -1.650 -7.739 1.00 0.00 O ATOM 253 CB SER A 17 1.892 0.550 -5.905 1.00 0.00 C ATOM 254 OG SER A 17 1.766 0.157 -4.533 1.00 0.00 O ATOM 0 H SER A 17 -0.137 1.252 -4.810 1.00 0.00 H new ATOM 0 HA SER A 17 0.583 0.882 -7.591 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.619 -0.087 -6.410 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.266 1.572 -5.967 1.00 0.00 H new ATOM 0 HG SER A 17 2.653 -0.046 -4.168 1.00 0.00 H new ATOM 260 N ARG A 18 -0.652 -1.543 -5.854 1.00 0.00 N ATOM 261 CA ARG A 18 -0.988 -2.985 -5.793 1.00 0.00 C ATOM 262 C ARG A 18 0.277 -3.834 -5.551 1.00 0.00 C ATOM 263 O ARG A 18 0.258 -5.051 -5.725 1.00 0.00 O ATOM 264 CB ARG A 18 -1.734 -3.519 -7.061 1.00 0.00 C ATOM 265 CG ARG A 18 -3.204 -3.108 -7.240 1.00 0.00 C ATOM 266 CD ARG A 18 -3.390 -1.634 -7.550 1.00 0.00 C ATOM 267 NE ARG A 18 -4.800 -1.316 -7.837 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.279 -0.098 -8.134 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.486 0.960 -8.130 1.00 0.00 N ATOM 270 NH2 ARG A 18 -6.557 0.049 -8.430 1.00 0.00 N ATOM 0 H ARG A 18 -1.102 -0.987 -5.127 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.677 -3.083 -4.954 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.182 -3.189 -7.941 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.688 -4.608 -7.046 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.642 -3.698 -8.045 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.754 -3.352 -6.331 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.046 -1.037 -6.705 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.773 -1.360 -8.406 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.468 -2.086 -7.807 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.498 0.856 -7.899 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.862 1.880 -8.358 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.176 -0.761 -8.432 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.925 0.973 -8.656 1.00 0.00 H new ATOM 284 N LYS A 19 1.355 -3.203 -5.110 1.00 0.00 N ATOM 285 CA LYS A 19 2.605 -3.912 -4.911 1.00 0.00 C ATOM 286 C LYS A 19 2.702 -4.438 -3.531 1.00 0.00 C ATOM 287 O LYS A 19 2.188 -3.835 -2.591 1.00 0.00 O ATOM 288 CB LYS A 19 3.823 -3.066 -5.234 1.00 0.00 C ATOM 289 CG LYS A 19 3.960 -2.705 -6.689 1.00 0.00 C ATOM 290 CD LYS A 19 4.223 -3.916 -7.588 1.00 0.00 C ATOM 291 CE LYS A 19 5.612 -4.515 -7.373 1.00 0.00 C ATOM 292 NZ LYS A 19 6.700 -3.584 -7.768 1.00 0.00 N ATOM 0 H LYS A 19 1.388 -2.209 -4.885 1.00 0.00 H new ATOM 0 HA LYS A 19 2.597 -4.745 -5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.779 -2.149 -4.647 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.718 -3.603 -4.920 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.050 -2.206 -7.020 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.775 -1.991 -6.804 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.468 -4.678 -7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.116 -3.620 -8.631 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.730 -4.782 -6.323 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.700 -5.437 -7.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.603 -4.098 -7.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.495 -3.190 -8.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.764 -2.811 -7.075 1.00 0.00 H new ATOM 306 N CYS A 20 3.401 -5.506 -3.416 1.00 0.00 N ATOM 307 CA CYS A 20 3.504 -6.236 -2.177 1.00 0.00 C ATOM 308 C CYS A 20 4.925 -6.473 -1.775 1.00 0.00 C ATOM 309 O CYS A 20 5.791 -6.681 -2.623 1.00 0.00 O ATOM 310 CB CYS A 20 2.779 -7.570 -2.301 1.00 0.00 C ATOM 311 SG CYS A 20 0.992 -7.396 -2.441 1.00 0.00 S ATOM 0 H CYS A 20 3.932 -5.916 -4.184 1.00 0.00 H new ATOM 0 HA CYS A 20 3.039 -5.627 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.155 -8.101 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.011 -8.184 -1.431 1.00 0.00 H new ATOM 316 N ASN A 21 5.170 -6.397 -0.497 1.00 0.00 N ATOM 317 CA ASN A 21 6.463 -6.706 0.055 1.00 0.00 C ATOM 318 C ASN A 21 6.411 -8.071 0.726 1.00 0.00 C ATOM 319 O ASN A 21 5.352 -8.743 0.724 1.00 0.00 O ATOM 320 CB ASN A 21 6.960 -5.603 1.039 1.00 0.00 C ATOM 321 CG ASN A 21 6.084 -5.369 2.274 1.00 0.00 C ATOM 322 OD1 ASN A 21 5.437 -6.279 2.794 1.00 0.00 O ATOM 323 ND2 ASN A 21 6.070 -4.150 2.754 1.00 0.00 N ATOM 0 H ASN A 21 4.476 -6.118 0.196 1.00 0.00 H new ATOM 0 HA ASN A 21 7.188 -6.736 -0.758 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.964 -5.866 1.373 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.042 -4.664 0.492 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.513 -3.934 3.580 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.616 -3.417 2.301 1.00 0.00 H new ATOM 330 N ARG A 22 7.514 -8.472 1.322 1.00 0.00 N ATOM 331 CA ARG A 22 7.639 -9.775 1.987 1.00 0.00 C ATOM 332 C ARG A 22 6.685 -9.945 3.176 1.00 0.00 C ATOM 333 O ARG A 22 6.463 -11.053 3.631 1.00 0.00 O ATOM 334 CB ARG A 22 9.085 -10.014 2.426 1.00 0.00 C ATOM 335 CG ARG A 22 9.635 -8.939 3.342 1.00 0.00 C ATOM 336 CD ARG A 22 11.096 -9.167 3.657 1.00 0.00 C ATOM 337 NE ARG A 22 11.684 -8.021 4.356 1.00 0.00 N ATOM 338 CZ ARG A 22 12.509 -8.088 5.401 1.00 0.00 C ATOM 339 NH1 ARG A 22 12.731 -9.252 6.010 1.00 0.00 N ATOM 340 NH2 ARG A 22 13.083 -6.976 5.864 1.00 0.00 N ATOM 0 H ARG A 22 8.362 -7.907 1.365 1.00 0.00 H new ATOM 0 HA ARG A 22 7.351 -10.525 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.146 -10.976 2.934 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.717 -10.081 1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.512 -7.963 2.873 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.061 -8.922 4.269 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.201 -10.061 4.272 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.644 -9.350 2.732 1.00 0.00 H new ATOM 0 HE ARG A 22 11.441 -7.092 4.013 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.269 -10.098 5.677 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.363 -9.297 6.809 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.890 -6.079 5.419 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.715 -7.023 6.663 1.00 0.00 H new ATOM 354 N PHE A 23 6.110 -8.864 3.660 1.00 0.00 N ATOM 355 CA PHE A 23 5.214 -8.928 4.804 1.00 0.00 C ATOM 356 C PHE A 23 3.752 -8.896 4.371 1.00 0.00 C ATOM 357 O PHE A 23 2.871 -8.808 5.210 1.00 0.00 O ATOM 358 CB PHE A 23 5.481 -7.772 5.776 1.00 0.00 C ATOM 359 CG PHE A 23 6.840 -7.807 6.397 1.00 0.00 C ATOM 360 CD1 PHE A 23 7.135 -8.741 7.368 1.00 0.00 C ATOM 361 CD2 PHE A 23 7.822 -6.915 6.009 1.00 0.00 C ATOM 362 CE1 PHE A 23 8.381 -8.791 7.944 1.00 0.00 C ATOM 363 CE2 PHE A 23 9.075 -6.957 6.582 1.00 0.00 C ATOM 364 CZ PHE A 23 9.356 -7.898 7.552 1.00 0.00 C ATOM 0 H PHE A 23 6.245 -7.927 3.281 1.00 0.00 H new ATOM 0 HA PHE A 23 5.409 -9.874 5.309 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.359 -6.828 5.245 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.730 -7.793 6.566 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.376 -9.443 7.680 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.606 -6.178 5.250 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.597 -9.529 8.703 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.835 -6.255 6.273 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.337 -7.935 8.003 1.00 0.00 H new ATOM 374 N ASN A 24 3.515 -8.934 3.043 1.00 0.00 N ATOM 375 CA ASN A 24 2.140 -8.904 2.431 1.00 0.00 C ATOM 376 C ASN A 24 1.548 -7.486 2.599 1.00 0.00 C ATOM 377 O ASN A 24 0.323 -7.224 2.456 1.00 0.00 O ATOM 378 CB ASN A 24 1.214 -10.003 3.043 1.00 0.00 C ATOM 379 CG ASN A 24 -0.045 -10.296 2.221 1.00 0.00 C ATOM 380 OD1 ASN A 24 -0.038 -11.170 1.351 1.00 0.00 O ATOM 381 ND2 ASN A 24 -1.112 -9.588 2.469 1.00 0.00 N ATOM 0 H ASN A 24 4.263 -8.986 2.351 1.00 0.00 H new ATOM 0 HA ASN A 24 2.213 -9.131 1.367 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.786 -10.925 3.151 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.916 -9.694 4.045 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.967 -9.751 1.938 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.091 -8.871 3.194 1.00 0.00 H new ATOM 388 N LYS A 25 2.439 -6.571 2.883 1.00 0.00 N ATOM 389 CA LYS A 25 2.114 -5.199 2.999 1.00 0.00 C ATOM 390 C LYS A 25 2.371 -4.542 1.679 1.00 0.00 C ATOM 391 O LYS A 25 3.144 -5.063 0.854 1.00 0.00 O ATOM 392 CB LYS A 25 2.949 -4.525 4.065 1.00 0.00 C ATOM 393 CG LYS A 25 2.671 -4.986 5.475 1.00 0.00 C ATOM 394 CD LYS A 25 3.585 -4.255 6.411 1.00 0.00 C ATOM 395 CE LYS A 25 3.391 -4.660 7.865 1.00 0.00 C ATOM 396 NZ LYS A 25 2.056 -4.290 8.377 1.00 0.00 N ATOM 0 H LYS A 25 3.425 -6.777 3.040 1.00 0.00 H new ATOM 0 HA LYS A 25 1.066 -5.105 3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.002 -4.696 3.843 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.782 -3.449 4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.630 -4.794 5.737 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.827 -6.062 5.558 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.619 -4.443 6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.416 -3.183 6.312 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.529 -5.737 7.961 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.157 -4.185 8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.952 -4.631 9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.951 -3.255 8.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.323 -4.723 7.780 1.00 0.00 H new ATOM 410 N CYS A 26 1.747 -3.443 1.472 1.00 0.00 N ATOM 411 CA CYS A 26 1.882 -2.710 0.252 1.00 0.00 C ATOM 412 C CYS A 26 3.217 -1.998 0.188 1.00 0.00 C ATOM 413 O CYS A 26 3.806 -1.681 1.202 1.00 0.00 O ATOM 414 CB CYS A 26 0.770 -1.682 0.157 1.00 0.00 C ATOM 415 SG CYS A 26 -0.892 -2.386 0.302 1.00 0.00 S ATOM 0 H CYS A 26 1.117 -3.014 2.150 1.00 0.00 H new ATOM 0 HA CYS A 26 1.822 -3.414 -0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.909 -0.937 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.851 -1.160 -0.796 1.00 0.00 H new ATOM 420 N VAL A 27 3.707 -1.810 -0.997 1.00 0.00 N ATOM 421 CA VAL A 27 4.854 -0.974 -1.231 1.00 0.00 C ATOM 422 C VAL A 27 4.555 -0.015 -2.345 1.00 0.00 C ATOM 423 O VAL A 27 4.211 -0.416 -3.466 1.00 0.00 O ATOM 424 CB VAL A 27 6.198 -1.730 -1.469 1.00 0.00 C ATOM 425 CG1 VAL A 27 6.781 -2.211 -0.157 1.00 0.00 C ATOM 426 CG2 VAL A 27 6.011 -2.907 -2.403 1.00 0.00 C ATOM 0 H VAL A 27 3.322 -2.234 -1.841 1.00 0.00 H new ATOM 0 HA VAL A 27 5.026 -0.433 -0.301 1.00 0.00 H new ATOM 0 HB VAL A 27 6.889 -1.026 -1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.718 -2.735 -0.346 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.968 -1.356 0.493 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.077 -2.888 0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.966 -3.412 -2.548 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.294 -3.604 -1.970 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.638 -2.553 -3.364 1.00 0.00 H new ATOM 436 N LEU A 28 4.569 1.231 -2.014 1.00 0.00 N ATOM 437 CA LEU A 28 4.302 2.273 -2.950 1.00 0.00 C ATOM 438 C LEU A 28 5.638 2.688 -3.576 1.00 0.00 C ATOM 439 O LEU A 28 6.671 2.635 -2.892 1.00 0.00 O ATOM 440 CB LEU A 28 3.657 3.437 -2.192 1.00 0.00 C ATOM 441 CG LEU A 28 3.036 4.559 -3.010 1.00 0.00 C ATOM 442 CD1 LEU A 28 1.832 4.055 -3.796 1.00 0.00 C ATOM 443 CD2 LEU A 28 2.624 5.675 -2.091 1.00 0.00 C ATOM 0 H LEU A 28 4.769 1.561 -1.070 1.00 0.00 H new ATOM 0 HA LEU A 28 3.623 1.954 -3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.882 3.027 -1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.415 3.876 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 28 3.774 4.926 -3.723 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.405 4.875 -4.373 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.146 3.260 -4.473 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.083 3.668 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.178 6.481 -2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.896 5.303 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.499 6.052 -1.561 1.00 0.00 H new ATOM 455 N PRO A 29 5.666 3.016 -4.886 1.00 0.00 N ATOM 456 CA PRO A 29 6.877 3.473 -5.570 1.00 0.00 C ATOM 457 C PRO A 29 7.571 4.632 -4.849 1.00 0.00 C ATOM 458 O PRO A 29 6.942 5.418 -4.110 1.00 0.00 O ATOM 459 CB PRO A 29 6.355 3.949 -6.925 1.00 0.00 C ATOM 460 CG PRO A 29 5.161 3.117 -7.165 1.00 0.00 C ATOM 461 CD PRO A 29 4.534 2.915 -5.821 1.00 0.00 C ATOM 0 HA PRO A 29 7.625 2.682 -5.624 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.104 5.010 -6.905 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.100 3.812 -7.709 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.471 3.610 -7.849 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.432 2.164 -7.618 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.777 3.671 -5.615 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.043 1.945 -5.751 1.00 0.00 H new ATOM 469 N GLU A 30 8.861 4.751 -5.070 1.00 0.00 N ATOM 470 CA GLU A 30 9.617 5.811 -4.469 1.00 0.00 C ATOM 471 C GLU A 30 9.434 7.057 -5.323 1.00 0.00 C ATOM 472 O GLU A 30 9.579 8.189 -4.859 1.00 0.00 O ATOM 473 CB GLU A 30 11.082 5.422 -4.340 1.00 0.00 C ATOM 474 CG GLU A 30 11.896 6.363 -3.475 1.00 0.00 C ATOM 475 CD GLU A 30 13.329 5.946 -3.371 1.00 0.00 C ATOM 476 OE1 GLU A 30 13.671 5.151 -2.471 1.00 0.00 O ATOM 477 OE2 GLU A 30 14.150 6.396 -4.186 1.00 0.00 O ATOM 0 H GLU A 30 9.403 4.123 -5.663 1.00 0.00 H new ATOM 0 HA GLU A 30 9.261 6.010 -3.458 1.00 0.00 H new ATOM 0 HB2 GLU A 30 11.145 4.417 -3.924 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.526 5.384 -5.335 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.843 7.370 -3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.459 6.405 -2.477 1.00 0.00 H new ATOM 484 N THR A 31 9.086 6.832 -6.573 1.00 0.00 N ATOM 485 CA THR A 31 8.742 7.886 -7.467 1.00 0.00 C ATOM 486 C THR A 31 7.315 8.342 -7.151 1.00 0.00 C ATOM 487 O THR A 31 6.325 7.795 -7.678 1.00 0.00 O ATOM 488 CB THR A 31 8.866 7.410 -8.922 1.00 0.00 C ATOM 489 OG1 THR A 31 8.203 6.135 -9.045 1.00 0.00 O ATOM 490 CG2 THR A 31 10.330 7.267 -9.325 1.00 0.00 C ATOM 0 H THR A 31 9.038 5.901 -6.987 1.00 0.00 H new ATOM 0 HA THR A 31 9.424 8.727 -7.340 1.00 0.00 H new ATOM 0 HB THR A 31 8.404 8.146 -9.580 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.349 6.163 -8.566 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.391 6.929 -10.359 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.830 8.231 -9.228 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.817 6.539 -8.676 1.00 0.00 H new ATOM 498 N GLY A 32 7.225 9.264 -6.239 1.00 0.00 N ATOM 499 CA GLY A 32 5.973 9.727 -5.747 1.00 0.00 C ATOM 500 C GLY A 32 5.929 9.567 -4.255 1.00 0.00 C ATOM 501 O GLY A 32 6.454 10.404 -3.526 1.00 0.00 O ATOM 0 H GLY A 32 8.033 9.718 -5.814 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.830 10.774 -6.015 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.160 9.166 -6.207 1.00 0.00 H new ATOM 505 N GLY A 33 5.330 8.493 -3.793 1.00 0.00 N ATOM 506 CA GLY A 33 5.288 8.209 -2.373 1.00 0.00 C ATOM 507 C GLY A 33 4.082 8.799 -1.672 1.00 0.00 C ATOM 508 O GLY A 33 3.751 8.398 -0.541 1.00 0.00 O ATOM 0 H GLY A 33 4.864 7.800 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.290 7.129 -2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.194 8.596 -1.907 1.00 0.00 H new ATOM 512 N GLY A 34 3.398 9.700 -2.336 1.00 0.00 N ATOM 513 CA GLY A 34 2.276 10.376 -1.742 1.00 0.00 C ATOM 514 C GLY A 34 0.955 9.755 -2.119 1.00 0.00 C ATOM 515 O GLY A 34 0.182 10.332 -2.877 1.00 0.00 O ATOM 0 H GLY A 34 3.603 9.981 -3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.382 10.363 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.282 11.421 -2.050 1.00 0.00 H new