USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 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= 0.885 K(o=2.1,f=-6.5) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -154:sc= 1.23 (180deg=-0.0375) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.08 K(o=-1.1,f=-5.6!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0561 F(o=-0.69,f=-0.056) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -168:sc= 1.35 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 1.29 (180deg=1.29) USER MOD Single : A 21 ASN : amide:sc= -0.499 K(o=-0.5,f=-11!) USER MOD Single : A 24 ASN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 31 THR OG1 : rot 78:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.679 8.432 -2.957 1.00 0.00 N ATOM 2 CA CYS A 1 -0.647 7.849 -2.921 1.00 0.00 C ATOM 3 C CYS A 1 -0.738 7.001 -1.645 1.00 0.00 C ATOM 4 O CYS A 1 -0.078 7.357 -0.652 1.00 0.00 O ATOM 5 CB CYS A 1 -0.874 6.995 -4.189 1.00 0.00 C ATOM 6 SG CYS A 1 -2.637 6.640 -4.548 1.00 0.00 S ATOM 0 H3 CYS A 1 0.778 9.016 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.421 8.616 -2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.437 7.511 -5.044 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.340 6.051 -4.079 1.00 0.00 H new ATOM 11 N ARG A 2 -1.546 5.911 -1.669 1.00 0.00 N ATOM 12 CA ARG A 2 -1.748 4.995 -0.536 1.00 0.00 C ATOM 13 C ARG A 2 -0.437 4.666 0.172 1.00 0.00 C ATOM 14 O ARG A 2 0.520 4.188 -0.449 1.00 0.00 O ATOM 15 CB ARG A 2 -2.418 3.689 -1.014 1.00 0.00 C ATOM 16 CG ARG A 2 -2.662 2.671 0.096 1.00 0.00 C ATOM 17 CD ARG A 2 -3.758 3.118 1.059 1.00 0.00 C ATOM 18 NE ARG A 2 -5.105 2.954 0.485 1.00 0.00 N ATOM 19 CZ ARG A 2 -6.116 3.826 0.585 1.00 0.00 C ATOM 20 NH1 ARG A 2 -5.933 5.017 1.126 1.00 0.00 N ATOM 21 NH2 ARG A 2 -7.319 3.482 0.160 1.00 0.00 N ATOM 0 H ARG A 2 -2.082 5.646 -2.496 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.399 5.503 0.176 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.371 3.933 -1.484 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.792 3.232 -1.780 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.938 1.714 -0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.737 2.512 0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.686 2.542 1.982 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.603 4.164 1.323 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.284 2.096 -0.037 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.012 5.283 1.474 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.713 5.671 1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.473 2.557 -0.241 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.094 4.142 0.233 1.00 0.00 H new ATOM 35 N ILE A 3 -0.422 4.953 1.458 1.00 0.00 N ATOM 36 CA ILE A 3 0.716 4.725 2.324 1.00 0.00 C ATOM 37 C ILE A 3 1.006 3.225 2.465 1.00 0.00 C ATOM 38 O ILE A 3 0.118 2.388 2.249 1.00 0.00 O ATOM 39 CB ILE A 3 0.455 5.322 3.738 1.00 0.00 C ATOM 40 CG1 ILE A 3 -0.758 4.642 4.400 1.00 0.00 C ATOM 41 CG2 ILE A 3 0.242 6.825 3.634 1.00 0.00 C ATOM 42 CD1 ILE A 3 -0.990 5.052 5.834 1.00 0.00 C ATOM 0 H ILE A 3 -1.222 5.362 1.942 1.00 0.00 H new ATOM 0 HA ILE A 3 1.577 5.217 1.871 1.00 0.00 H new ATOM 0 HB ILE A 3 1.327 5.135 4.365 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.651 4.872 3.819 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.621 3.561 4.360 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.060 7.236 4.627 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.130 7.290 3.206 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.617 7.027 2.994 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.862 4.528 6.226 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.115 4.797 6.432 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.161 6.127 5.882 1.00 0.00 H new ATOM 69 N ASN A 5 2.456 -0.310 4.646 1.00 0.00 N ATOM 70 CA ASN A 5 2.153 -1.027 5.915 1.00 0.00 C ATOM 71 C ASN A 5 0.670 -1.427 5.987 1.00 0.00 C ATOM 72 O ASN A 5 0.210 -2.074 6.935 1.00 0.00 O ATOM 73 CB ASN A 5 2.614 -0.241 7.177 1.00 0.00 C ATOM 74 CG ASN A 5 2.519 -1.044 8.473 1.00 0.00 C ATOM 75 OD1 ASN A 5 2.669 -2.265 8.476 1.00 0.00 O ATOM 76 ND2 ASN A 5 2.285 -0.375 9.571 1.00 0.00 N ATOM 0 HA ASN A 5 2.740 -1.945 5.908 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.645 0.082 7.036 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.008 0.660 7.274 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.222 -0.865 10.463 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.165 0.637 9.536 1.00 0.00 H new ATOM 83 N GLN A 6 -0.075 -1.051 4.980 1.00 0.00 N ATOM 84 CA GLN A 6 -1.442 -1.488 4.851 1.00 0.00 C ATOM 85 C GLN A 6 -1.376 -2.896 4.306 1.00 0.00 C ATOM 86 O GLN A 6 -0.575 -3.155 3.429 1.00 0.00 O ATOM 87 CB GLN A 6 -2.210 -0.577 3.881 1.00 0.00 C ATOM 88 CG GLN A 6 -2.270 0.900 4.289 1.00 0.00 C ATOM 89 CD GLN A 6 -3.067 1.159 5.565 1.00 0.00 C ATOM 90 OE1 GLN A 6 -3.136 0.319 6.474 1.00 0.00 O ATOM 91 NE2 GLN A 6 -3.680 2.314 5.649 1.00 0.00 N ATOM 0 H GLN A 6 0.245 -0.438 4.231 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.964 -1.450 5.807 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.748 -0.648 2.897 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.228 -0.953 3.783 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.254 1.270 4.426 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.711 1.474 3.474 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.606 2.987 4.886 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.231 2.540 6.477 1.00 0.00 H new ATOM 100 N LYS A 7 -2.146 -3.808 4.821 1.00 0.00 N ATOM 101 CA LYS A 7 -2.018 -5.166 4.349 1.00 0.00 C ATOM 102 C LYS A 7 -2.799 -5.372 3.066 1.00 0.00 C ATOM 103 O LYS A 7 -3.880 -4.806 2.883 1.00 0.00 O ATOM 104 CB LYS A 7 -2.418 -6.192 5.405 1.00 0.00 C ATOM 105 CG LYS A 7 -1.916 -7.554 5.046 1.00 0.00 C ATOM 106 CD LYS A 7 -2.007 -8.529 6.172 1.00 0.00 C ATOM 107 CE LYS A 7 -1.365 -9.799 5.722 1.00 0.00 C ATOM 108 NZ LYS A 7 -1.276 -10.827 6.774 1.00 0.00 N ATOM 0 H LYS A 7 -2.849 -3.652 5.544 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.961 -5.328 4.138 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.017 -5.897 6.375 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.503 -6.215 5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.487 -7.933 4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.878 -7.478 4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.505 -8.139 7.058 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.048 -8.702 6.446 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.929 -10.202 4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.362 -9.578 5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.820 -11.679 6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.713 -10.462 7.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.232 -11.066 7.107 1.00 0.00 H new ATOM 122 N CYS A 8 -2.236 -6.131 2.183 1.00 0.00 N ATOM 123 CA CYS A 8 -2.849 -6.457 0.924 1.00 0.00 C ATOM 124 C CYS A 8 -2.892 -7.961 0.793 1.00 0.00 C ATOM 125 O CYS A 8 -2.033 -8.662 1.348 1.00 0.00 O ATOM 126 CB CYS A 8 -2.056 -5.818 -0.234 1.00 0.00 C ATOM 127 SG CYS A 8 -0.257 -6.121 -0.147 1.00 0.00 S ATOM 0 H CYS A 8 -1.317 -6.554 2.314 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.864 -6.062 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.435 -6.205 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.235 -4.743 -0.235 1.00 0.00 H new ATOM 132 N PHE A 9 -3.875 -8.468 0.110 1.00 0.00 N ATOM 133 CA PHE A 9 -4.003 -9.895 -0.070 1.00 0.00 C ATOM 134 C PHE A 9 -4.107 -10.191 -1.551 1.00 0.00 C ATOM 135 O PHE A 9 -4.169 -9.262 -2.359 1.00 0.00 O ATOM 136 CB PHE A 9 -5.210 -10.466 0.704 1.00 0.00 C ATOM 137 CG PHE A 9 -5.115 -10.388 2.219 1.00 0.00 C ATOM 138 CD1 PHE A 9 -5.512 -9.249 2.915 1.00 0.00 C ATOM 139 CD2 PHE A 9 -4.653 -11.471 2.946 1.00 0.00 C ATOM 140 CE1 PHE A 9 -5.446 -9.201 4.292 1.00 0.00 C ATOM 141 CE2 PHE A 9 -4.582 -11.425 4.323 1.00 0.00 C ATOM 142 CZ PHE A 9 -4.981 -10.290 4.996 1.00 0.00 C ATOM 0 H PHE A 9 -4.607 -7.916 -0.337 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.119 -10.385 0.338 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.107 -9.934 0.386 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.340 -11.510 0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.877 -8.391 2.369 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.343 -12.366 2.427 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.758 -8.311 4.818 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.214 -12.278 4.874 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.929 -10.255 6.074 1.00 0.00 H new ATOM 152 N GLN A 10 -4.171 -11.459 -1.906 1.00 0.00 N ATOM 153 CA GLN A 10 -4.160 -11.886 -3.310 1.00 0.00 C ATOM 154 C GLN A 10 -5.306 -11.278 -4.122 1.00 0.00 C ATOM 155 O GLN A 10 -5.108 -10.813 -5.245 1.00 0.00 O ATOM 156 CB GLN A 10 -4.165 -13.415 -3.406 1.00 0.00 C ATOM 157 CG GLN A 10 -2.973 -14.059 -2.701 1.00 0.00 C ATOM 158 CD GLN A 10 -1.622 -13.625 -3.271 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.558 -13.381 -4.552 1.00 0.00 O flip ATOM 160 NE2 GLN A 10 -0.633 -13.534 -2.550 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.232 -12.228 -1.239 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.237 -11.510 -3.752 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.088 -13.798 -2.971 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.161 -13.708 -4.456 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.009 -13.808 -1.641 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.059 -15.143 -2.775 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.710 -13.730 -1.552 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.266 -13.262 -2.949 1.00 0.00 H new ATOM 169 N HIS A 11 -6.470 -11.231 -3.542 1.00 0.00 N ATOM 170 CA HIS A 11 -7.633 -10.677 -4.208 1.00 0.00 C ATOM 171 C HIS A 11 -8.039 -9.359 -3.569 1.00 0.00 C ATOM 172 O HIS A 11 -9.126 -8.833 -3.823 1.00 0.00 O ATOM 173 CB HIS A 11 -8.807 -11.666 -4.179 1.00 0.00 C ATOM 174 CG HIS A 11 -8.568 -12.936 -4.945 1.00 0.00 C ATOM 175 ND1 HIS A 11 -8.576 -14.192 -4.381 1.00 0.00 N ATOM 176 CD2 HIS A 11 -8.340 -13.124 -6.264 1.00 0.00 C ATOM 177 CE1 HIS A 11 -8.360 -15.085 -5.344 1.00 0.00 C ATOM 178 NE2 HIS A 11 -8.210 -14.488 -6.518 1.00 0.00 N ATOM 0 H HIS A 11 -6.649 -11.572 -2.597 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.367 -10.493 -5.249 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -9.028 -11.918 -3.142 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -9.691 -11.173 -4.583 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -8.270 -12.341 -7.004 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -8.313 -16.153 -5.190 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.036 -14.934 -7.419 1.00 0.00 H new ATOM 186 N LEU A 12 -7.173 -8.816 -2.752 1.00 0.00 N ATOM 187 CA LEU A 12 -7.458 -7.566 -2.087 1.00 0.00 C ATOM 188 C LEU A 12 -6.440 -6.527 -2.446 1.00 0.00 C ATOM 189 O LEU A 12 -5.309 -6.548 -1.946 1.00 0.00 O ATOM 190 CB LEU A 12 -7.587 -7.693 -0.551 1.00 0.00 C ATOM 191 CG LEU A 12 -8.850 -8.380 0.020 1.00 0.00 C ATOM 192 CD1 LEU A 12 -8.914 -9.860 -0.306 1.00 0.00 C ATOM 193 CD2 LEU A 12 -8.935 -8.161 1.517 1.00 0.00 C ATOM 0 H LEU A 12 -6.263 -9.219 -2.530 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.437 -7.252 -2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.717 -8.240 -0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.533 -6.690 -0.128 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.710 -7.916 -0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.821 -10.288 0.120 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.923 -9.994 -1.388 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.043 -10.363 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.828 -8.650 1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.052 -8.583 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.986 -7.092 1.726 1.00 0.00 H new ATOM 205 N ASP A 13 -6.836 -5.645 -3.326 1.00 0.00 N ATOM 206 CA ASP A 13 -6.006 -4.557 -3.769 1.00 0.00 C ATOM 207 C ASP A 13 -6.711 -3.248 -3.593 1.00 0.00 C ATOM 208 O ASP A 13 -7.774 -3.006 -4.169 1.00 0.00 O ATOM 209 CB ASP A 13 -5.555 -4.705 -5.222 1.00 0.00 C ATOM 210 CG ASP A 13 -4.955 -3.407 -5.759 1.00 0.00 C ATOM 211 OD1 ASP A 13 -4.031 -2.861 -5.134 1.00 0.00 O ATOM 212 OD2 ASP A 13 -5.474 -2.879 -6.788 1.00 0.00 O ATOM 0 H ASP A 13 -7.758 -5.663 -3.761 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.112 -4.582 -3.146 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.818 -5.505 -5.295 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.405 -4.997 -5.839 1.00 0.00 H new ATOM 217 N ASP A 14 -6.136 -2.444 -2.784 1.00 0.00 N ATOM 218 CA ASP A 14 -6.583 -1.102 -2.507 1.00 0.00 C ATOM 219 C ASP A 14 -5.345 -0.204 -2.601 1.00 0.00 C ATOM 220 O ASP A 14 -5.276 0.924 -2.082 1.00 0.00 O ATOM 221 CB ASP A 14 -7.237 -1.076 -1.107 1.00 0.00 C ATOM 222 CG ASP A 14 -7.676 0.291 -0.641 1.00 0.00 C ATOM 223 OD1 ASP A 14 -8.582 0.909 -1.250 1.00 0.00 O ATOM 224 OD2 ASP A 14 -7.121 0.780 0.349 1.00 0.00 O ATOM 0 H ASP A 14 -5.298 -2.700 -2.262 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.334 -0.747 -3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.103 -1.738 -1.113 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.530 -1.482 -0.383 1.00 0.00 H new ATOM 229 N CYS A 15 -4.374 -0.707 -3.323 1.00 0.00 N ATOM 230 CA CYS A 15 -3.117 -0.053 -3.477 1.00 0.00 C ATOM 231 C CYS A 15 -3.055 0.666 -4.801 1.00 0.00 C ATOM 232 O CYS A 15 -3.636 0.232 -5.785 1.00 0.00 O ATOM 233 CB CYS A 15 -2.005 -1.080 -3.410 1.00 0.00 C ATOM 234 SG CYS A 15 -1.939 -1.990 -1.857 1.00 0.00 S ATOM 0 H CYS A 15 -4.445 -1.593 -3.823 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.999 0.676 -2.675 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.129 -1.788 -4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.050 -0.577 -3.565 1.00 0.00 H new ATOM 239 N CYS A 16 -2.360 1.766 -4.824 1.00 0.00 N ATOM 240 CA CYS A 16 -2.177 2.517 -6.050 1.00 0.00 C ATOM 241 C CYS A 16 -1.057 1.870 -6.842 1.00 0.00 C ATOM 242 O CYS A 16 -1.122 1.732 -8.057 1.00 0.00 O ATOM 243 CB CYS A 16 -1.809 3.951 -5.701 1.00 0.00 C ATOM 244 SG CYS A 16 -2.833 4.640 -4.358 1.00 0.00 S ATOM 0 H CYS A 16 -1.905 2.172 -4.006 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.092 2.519 -6.643 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.760 3.990 -5.408 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.916 4.574 -6.589 1.00 0.00 H new ATOM 249 N SER A 17 -0.057 1.419 -6.115 1.00 0.00 N ATOM 250 CA SER A 17 1.117 0.805 -6.659 1.00 0.00 C ATOM 251 C SER A 17 0.866 -0.659 -7.007 1.00 0.00 C ATOM 252 O SER A 17 1.529 -1.217 -7.893 1.00 0.00 O ATOM 253 CB SER A 17 2.173 0.908 -5.584 1.00 0.00 C ATOM 254 OG SER A 17 1.564 0.626 -4.318 1.00 0.00 O ATOM 0 H SER A 17 -0.047 1.476 -5.097 1.00 0.00 H new ATOM 0 HA SER A 17 1.422 1.299 -7.581 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.982 0.205 -5.780 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.612 1.906 -5.579 1.00 0.00 H new ATOM 0 HG SER A 17 2.181 0.869 -3.597 1.00 0.00 H new ATOM 260 N ARG A 18 -0.133 -1.259 -6.309 1.00 0.00 N ATOM 261 CA ARG A 18 -0.458 -2.686 -6.402 1.00 0.00 C ATOM 262 C ARG A 18 0.759 -3.543 -6.084 1.00 0.00 C ATOM 263 O ARG A 18 0.867 -4.708 -6.501 1.00 0.00 O ATOM 264 CB ARG A 18 -1.053 -2.975 -7.761 1.00 0.00 C ATOM 265 CG ARG A 18 -2.373 -2.278 -7.920 1.00 0.00 C ATOM 266 CD ARG A 18 -2.908 -2.361 -9.310 1.00 0.00 C ATOM 267 NE ARG A 18 -2.092 -1.600 -10.263 1.00 0.00 N ATOM 268 CZ ARG A 18 -2.417 -0.386 -10.740 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.472 0.270 -10.250 1.00 0.00 N ATOM 270 NH2 ARG A 18 -1.669 0.182 -11.684 1.00 0.00 N ATOM 0 H ARG A 18 -0.735 -0.750 -5.662 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.207 -2.947 -5.654 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.366 -2.647 -8.542 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.186 -4.050 -7.884 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.095 -2.716 -7.231 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.261 -1.230 -7.641 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.948 -3.405 -9.621 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.931 -1.984 -9.327 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.220 -2.020 -10.585 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.035 -0.150 -9.510 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.715 1.191 -10.615 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.849 -0.304 -12.046 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.917 1.103 -12.045 1.00 0.00 H new ATOM 284 N LYS A 19 1.621 -2.984 -5.268 1.00 0.00 N ATOM 285 CA LYS A 19 2.852 -3.598 -4.925 1.00 0.00 C ATOM 286 C LYS A 19 2.807 -4.048 -3.485 1.00 0.00 C ATOM 287 O LYS A 19 2.508 -3.256 -2.585 1.00 0.00 O ATOM 288 CB LYS A 19 3.985 -2.602 -5.139 1.00 0.00 C ATOM 289 CG LYS A 19 5.375 -3.203 -5.068 1.00 0.00 C ATOM 290 CD LYS A 19 6.422 -2.176 -5.443 1.00 0.00 C ATOM 291 CE LYS A 19 7.810 -2.769 -5.410 1.00 0.00 C ATOM 292 NZ LYS A 19 8.824 -1.815 -5.885 1.00 0.00 N ATOM 0 H LYS A 19 1.472 -2.077 -4.825 1.00 0.00 H new ATOM 0 HA LYS A 19 3.023 -4.470 -5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.857 -2.130 -6.113 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.905 -1.814 -4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.566 -3.573 -4.061 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.441 -4.059 -5.740 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.214 -1.789 -6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.369 -1.332 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.049 -3.077 -4.392 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.837 -3.666 -6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.763 -2.259 -5.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.610 -1.540 -6.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.816 -0.970 -5.279 1.00 0.00 H new ATOM 306 N CYS A 20 3.074 -5.295 -3.277 1.00 0.00 N ATOM 307 CA CYS A 20 3.112 -5.863 -1.965 1.00 0.00 C ATOM 308 C CYS A 20 4.513 -6.376 -1.697 1.00 0.00 C ATOM 309 O CYS A 20 5.162 -6.922 -2.604 1.00 0.00 O ATOM 310 CB CYS A 20 2.086 -7.000 -1.846 1.00 0.00 C ATOM 311 SG CYS A 20 0.339 -6.481 -2.053 1.00 0.00 S ATOM 0 H CYS A 20 3.275 -5.960 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 20 2.856 -5.104 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.316 -7.759 -2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.198 -7.471 -0.869 1.00 0.00 H new ATOM 316 N ASN A 21 5.007 -6.169 -0.502 1.00 0.00 N ATOM 317 CA ASN A 21 6.337 -6.637 -0.144 1.00 0.00 C ATOM 318 C ASN A 21 6.282 -8.058 0.422 1.00 0.00 C ATOM 319 O ASN A 21 5.212 -8.675 0.483 1.00 0.00 O ATOM 320 CB ASN A 21 7.070 -5.677 0.849 1.00 0.00 C ATOM 321 CG ASN A 21 6.429 -5.538 2.237 1.00 0.00 C ATOM 322 OD1 ASN A 21 5.743 -6.435 2.728 1.00 0.00 O ATOM 323 ND2 ASN A 21 6.706 -4.443 2.901 1.00 0.00 N ATOM 0 H ASN A 21 4.514 -5.680 0.245 1.00 0.00 H new ATOM 0 HA ASN A 21 6.921 -6.646 -1.064 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.094 -6.028 0.976 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.126 -4.688 0.394 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.351 -4.318 3.849 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.277 -3.716 2.470 1.00 0.00 H new ATOM 330 N ARG A 22 7.437 -8.530 0.877 1.00 0.00 N ATOM 331 CA ARG A 22 7.649 -9.886 1.435 1.00 0.00 C ATOM 332 C ARG A 22 6.843 -10.170 2.718 1.00 0.00 C ATOM 333 O ARG A 22 6.866 -11.294 3.240 1.00 0.00 O ATOM 334 CB ARG A 22 9.140 -10.094 1.714 1.00 0.00 C ATOM 335 CG ARG A 22 9.726 -9.077 2.683 1.00 0.00 C ATOM 336 CD ARG A 22 11.215 -9.265 2.865 1.00 0.00 C ATOM 337 NE ARG A 22 11.790 -8.209 3.707 1.00 0.00 N ATOM 338 CZ ARG A 22 13.088 -7.903 3.773 1.00 0.00 C ATOM 339 NH1 ARG A 22 13.976 -8.586 3.058 1.00 0.00 N ATOM 340 NH2 ARG A 22 13.489 -6.905 4.548 1.00 0.00 N ATOM 0 H ARG A 22 8.289 -7.970 0.873 1.00 0.00 H new ATOM 0 HA ARG A 22 7.286 -10.587 0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.289 -11.096 2.117 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.688 -10.044 0.773 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.529 -8.070 2.315 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.228 -9.167 3.648 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.408 -10.238 3.317 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.705 -9.263 1.891 1.00 0.00 H new ATOM 0 HE ARG A 22 11.149 -7.667 4.286 1.00 0.00 H new ATOM 0 HH11 ARG A 22 13.667 -9.348 2.455 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.966 -8.348 3.112 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.807 -6.375 5.090 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.479 -6.667 4.602 1.00 0.00 H new ATOM 354 N PHE A 23 6.153 -9.182 3.224 1.00 0.00 N ATOM 355 CA PHE A 23 5.362 -9.356 4.414 1.00 0.00 C ATOM 356 C PHE A 23 3.891 -9.135 4.113 1.00 0.00 C ATOM 357 O PHE A 23 3.100 -8.935 5.027 1.00 0.00 O ATOM 358 CB PHE A 23 5.813 -8.400 5.528 1.00 0.00 C ATOM 359 CG PHE A 23 7.225 -8.610 5.990 1.00 0.00 C ATOM 360 CD1 PHE A 23 7.606 -9.812 6.558 1.00 0.00 C ATOM 361 CD2 PHE A 23 8.169 -7.609 5.857 1.00 0.00 C ATOM 362 CE1 PHE A 23 8.901 -10.009 6.982 1.00 0.00 C ATOM 363 CE2 PHE A 23 9.467 -7.804 6.283 1.00 0.00 C ATOM 364 CZ PHE A 23 9.832 -9.005 6.845 1.00 0.00 C ATOM 0 H PHE A 23 6.123 -8.243 2.828 1.00 0.00 H new ATOM 0 HA PHE A 23 5.507 -10.380 4.759 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.708 -7.374 5.175 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.144 -8.514 6.381 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.880 -10.604 6.670 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.888 -6.665 5.415 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.187 -10.953 7.423 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.196 -7.014 6.175 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.848 -9.160 7.178 1.00 0.00 H new ATOM 374 N ASN A 24 3.528 -9.163 2.817 1.00 0.00 N ATOM 375 CA ASN A 24 2.116 -8.946 2.369 1.00 0.00 C ATOM 376 C ASN A 24 1.660 -7.524 2.670 1.00 0.00 C ATOM 377 O ASN A 24 0.459 -7.230 2.705 1.00 0.00 O ATOM 378 CB ASN A 24 1.100 -9.952 2.993 1.00 0.00 C ATOM 379 CG ASN A 24 1.135 -11.378 2.441 1.00 0.00 C ATOM 380 OD1 ASN A 24 2.275 -11.865 2.068 1.00 0.00 O flip ATOM 381 ND2 ASN A 24 0.104 -12.048 2.384 1.00 0.00 N flip ATOM 0 H ASN A 24 4.183 -9.333 2.054 1.00 0.00 H new ATOM 0 HA ASN A 24 2.125 -9.118 1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.278 -9.996 4.067 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.095 -9.555 2.852 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.784 -11.644 2.683 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.137 -13.007 2.038 1.00 0.00 H new ATOM 388 N LYS A 25 2.608 -6.649 2.878 1.00 0.00 N ATOM 389 CA LYS A 25 2.315 -5.275 3.132 1.00 0.00 C ATOM 390 C LYS A 25 2.319 -4.517 1.840 1.00 0.00 C ATOM 391 O LYS A 25 3.204 -4.720 0.999 1.00 0.00 O ATOM 392 CB LYS A 25 3.334 -4.659 4.067 1.00 0.00 C ATOM 393 CG LYS A 25 3.353 -5.245 5.458 1.00 0.00 C ATOM 394 CD LYS A 25 4.407 -4.552 6.271 1.00 0.00 C ATOM 395 CE LYS A 25 4.527 -5.109 7.682 1.00 0.00 C ATOM 396 NZ LYS A 25 3.300 -4.899 8.481 1.00 0.00 N ATOM 0 H LYS A 25 3.603 -6.875 2.875 1.00 0.00 H new ATOM 0 HA LYS A 25 1.334 -5.220 3.603 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.325 -4.772 3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.138 -3.589 4.141 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.377 -5.126 5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.557 -6.315 5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.368 -4.645 5.766 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.177 -3.488 6.324 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.745 -6.176 7.631 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.370 -4.635 8.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.544 -4.873 9.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.858 -3.998 8.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.634 -5.678 8.306 1.00 0.00 H new ATOM 410 N CYS A 26 1.343 -3.692 1.673 1.00 0.00 N ATOM 411 CA CYS A 26 1.236 -2.827 0.535 1.00 0.00 C ATOM 412 C CYS A 26 2.300 -1.778 0.678 1.00 0.00 C ATOM 413 O CYS A 26 2.499 -1.241 1.785 1.00 0.00 O ATOM 414 CB CYS A 26 -0.143 -2.176 0.530 1.00 0.00 C ATOM 415 SG CYS A 26 -0.465 -1.054 -0.856 1.00 0.00 S ATOM 0 H CYS A 26 0.575 -3.593 2.337 1.00 0.00 H new ATOM 0 HA CYS A 26 1.363 -3.377 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.898 -2.962 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.269 -1.623 1.461 1.00 0.00 H new ATOM 420 N VAL A 27 3.018 -1.506 -0.375 1.00 0.00 N ATOM 421 CA VAL A 27 4.088 -0.570 -0.285 1.00 0.00 C ATOM 422 C VAL A 27 3.919 0.623 -1.199 1.00 0.00 C ATOM 423 O VAL A 27 3.298 0.535 -2.272 1.00 0.00 O ATOM 424 CB VAL A 27 5.477 -1.227 -0.438 1.00 0.00 C ATOM 425 CG1 VAL A 27 5.781 -2.072 0.780 1.00 0.00 C ATOM 426 CG2 VAL A 27 5.552 -2.091 -1.680 1.00 0.00 C ATOM 0 H VAL A 27 2.879 -1.919 -1.297 1.00 0.00 H new ATOM 0 HA VAL A 27 4.039 -0.180 0.732 1.00 0.00 H new ATOM 0 HB VAL A 27 6.213 -0.429 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.762 -2.533 0.667 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.776 -1.443 1.670 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.024 -2.850 0.882 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.544 -2.536 -1.754 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.803 -2.881 -1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.363 -1.478 -2.561 1.00 0.00 H new ATOM 436 N LEU A 28 4.467 1.727 -0.758 1.00 0.00 N ATOM 437 CA LEU A 28 4.378 3.001 -1.440 1.00 0.00 C ATOM 438 C LEU A 28 5.350 3.010 -2.617 1.00 0.00 C ATOM 439 O LEU A 28 6.429 2.403 -2.522 1.00 0.00 O ATOM 440 CB LEU A 28 4.781 4.111 -0.451 1.00 0.00 C ATOM 441 CG LEU A 28 4.665 5.567 -0.926 1.00 0.00 C ATOM 442 CD1 LEU A 28 3.213 6.011 -1.010 1.00 0.00 C ATOM 443 CD2 LEU A 28 5.452 6.484 -0.016 1.00 0.00 C ATOM 0 H LEU A 28 5.003 1.769 0.109 1.00 0.00 H new ATOM 0 HA LEU A 28 3.363 3.163 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.169 4.001 0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.815 3.936 -0.154 1.00 0.00 H new ATOM 0 HG LEU A 28 5.086 5.625 -1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.168 7.046 -1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.678 5.375 -1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.751 5.931 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.359 7.512 -0.367 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.063 6.411 0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.502 6.191 -0.024 1.00 0.00 H new ATOM 455 N PRO A 29 4.978 3.641 -3.751 1.00 0.00 N ATOM 456 CA PRO A 29 5.882 3.806 -4.885 1.00 0.00 C ATOM 457 C PRO A 29 7.165 4.523 -4.446 1.00 0.00 C ATOM 458 O PRO A 29 7.148 5.716 -4.099 1.00 0.00 O ATOM 459 CB PRO A 29 5.095 4.685 -5.853 1.00 0.00 C ATOM 460 CG PRO A 29 3.673 4.507 -5.483 1.00 0.00 C ATOM 461 CD PRO A 29 3.647 4.209 -4.022 1.00 0.00 C ATOM 0 HA PRO A 29 6.187 2.856 -5.323 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.395 5.729 -5.767 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.272 4.387 -6.886 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.099 5.407 -5.705 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.223 3.694 -6.052 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.470 5.110 -3.434 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.854 3.504 -3.772 1.00 0.00 H new ATOM 469 N GLU A 30 8.255 3.797 -4.434 1.00 0.00 N ATOM 470 CA GLU A 30 9.518 4.318 -3.944 1.00 0.00 C ATOM 471 C GLU A 30 10.238 5.105 -5.021 1.00 0.00 C ATOM 472 O GLU A 30 11.007 6.018 -4.725 1.00 0.00 O ATOM 473 CB GLU A 30 10.433 3.190 -3.397 1.00 0.00 C ATOM 474 CG GLU A 30 10.995 2.204 -4.436 1.00 0.00 C ATOM 475 CD GLU A 30 9.939 1.434 -5.177 1.00 0.00 C ATOM 476 OE1 GLU A 30 9.433 0.435 -4.641 1.00 0.00 O ATOM 477 OE2 GLU A 30 9.562 1.839 -6.303 1.00 0.00 O ATOM 0 H GLU A 30 8.298 2.832 -4.761 1.00 0.00 H new ATOM 0 HA GLU A 30 9.287 4.991 -3.118 1.00 0.00 H new ATOM 0 HB2 GLU A 30 11.271 3.652 -2.876 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.870 2.622 -2.656 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.601 2.755 -5.155 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.658 1.500 -3.933 1.00 0.00 H new ATOM 484 N THR A 31 9.965 4.773 -6.259 1.00 0.00 N ATOM 485 CA THR A 31 10.619 5.406 -7.370 1.00 0.00 C ATOM 486 C THR A 31 9.934 6.758 -7.676 1.00 0.00 C ATOM 487 O THR A 31 10.527 7.659 -8.272 1.00 0.00 O ATOM 488 CB THR A 31 10.597 4.457 -8.595 1.00 0.00 C ATOM 489 OG1 THR A 31 10.984 3.134 -8.160 1.00 0.00 O ATOM 490 CG2 THR A 31 11.585 4.913 -9.655 1.00 0.00 C ATOM 0 H THR A 31 9.285 4.059 -6.521 1.00 0.00 H new ATOM 0 HA THR A 31 11.661 5.610 -7.125 1.00 0.00 H new ATOM 0 HB THR A 31 9.593 4.460 -9.019 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.227 2.702 -7.712 1.00 0.00 H new ATOM 0 HG21 THR A 31 11.549 4.230 -10.504 1.00 0.00 H new ATOM 0 HG22 THR A 31 11.324 5.918 -9.987 1.00 0.00 H new ATOM 0 HG23 THR A 31 12.591 4.919 -9.236 1.00 0.00 H new ATOM 498 N GLY A 32 8.697 6.894 -7.231 1.00 0.00 N ATOM 499 CA GLY A 32 7.981 8.128 -7.396 1.00 0.00 C ATOM 500 C GLY A 32 6.495 7.921 -7.330 1.00 0.00 C ATOM 501 O GLY A 32 5.973 6.962 -7.899 1.00 0.00 O ATOM 0 H GLY A 32 8.175 6.159 -6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.285 8.832 -6.621 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.244 8.576 -8.354 1.00 0.00 H new ATOM 505 N GLY A 33 5.817 8.769 -6.610 1.00 0.00 N ATOM 506 CA GLY A 33 4.391 8.673 -6.548 1.00 0.00 C ATOM 507 C GLY A 33 3.860 8.807 -5.151 1.00 0.00 C ATOM 508 O GLY A 33 4.257 8.063 -4.245 1.00 0.00 O ATOM 0 H GLY A 33 6.226 9.527 -6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.951 9.449 -7.175 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.078 7.714 -6.961 1.00 0.00 H new ATOM 512 N GLY A 34 2.993 9.761 -4.960 1.00 0.00 N ATOM 513 CA GLY A 34 2.379 9.959 -3.678 1.00 0.00 C ATOM 514 C GLY A 34 0.961 9.469 -3.705 1.00 0.00 C ATOM 515 O GLY A 34 0.132 10.014 -4.444 1.00 0.00 O ATOM 0 H GLY A 34 2.694 10.418 -5.681 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.941 9.427 -2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.402 11.016 -3.414 1.00 0.00 H new