USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 252 hydrogens (7 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 NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0413 X(o=-0.041,f=-0.041) USER MOD Single : A 6 GLN : amide:sc= -1.28 K(o=-1.3,f=-5.9!) USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= -0.132 (180deg=-0.647) USER MOD Single : A 10 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 143:sc= 0.17 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= -0.0022 (180deg=-0.0759) USER MOD Single : A 21 ASN : amide:sc= 0.141 K(o=0.14,f=-7.1!) USER MOD Single : A 24 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -79:sc= 0.85 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.637 8.367 -3.162 1.00 0.00 N ATOM 2 CA CYS A 1 -2.834 7.584 -3.046 1.00 0.00 C ATOM 3 C CYS A 1 -2.679 6.759 -1.758 1.00 0.00 C ATOM 4 O CYS A 1 -2.031 7.258 -0.827 1.00 0.00 O ATOM 5 CB CYS A 1 -2.969 6.705 -4.297 1.00 0.00 C ATOM 6 SG CYS A 1 -4.623 5.964 -4.535 1.00 0.00 S ATOM 0 H3 CYS A 1 -1.685 8.950 -4.022 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.740 8.187 -2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.725 7.305 -5.174 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.231 5.904 -4.243 1.00 0.00 H new ATOM 11 N ARG A 2 -3.270 5.547 -1.670 1.00 0.00 N ATOM 12 CA ARG A 2 -3.146 4.715 -0.462 1.00 0.00 C ATOM 13 C ARG A 2 -1.689 4.535 -0.033 1.00 0.00 C ATOM 14 O ARG A 2 -0.835 4.095 -0.823 1.00 0.00 O ATOM 15 CB ARG A 2 -3.832 3.333 -0.596 1.00 0.00 C ATOM 16 CG ARG A 2 -3.691 2.500 0.679 1.00 0.00 C ATOM 17 CD ARG A 2 -4.434 1.170 0.646 1.00 0.00 C ATOM 18 NE ARG A 2 -5.887 1.331 0.514 1.00 0.00 N ATOM 19 CZ ARG A 2 -6.760 1.402 1.539 1.00 0.00 C ATOM 20 NH1 ARG A 2 -6.331 1.471 2.800 1.00 0.00 N ATOM 21 NH2 ARG A 2 -8.049 1.443 1.283 1.00 0.00 N ATOM 0 H ARG A 2 -3.830 5.131 -2.414 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.674 5.267 0.316 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.889 3.473 -0.823 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.395 2.790 -1.434 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.633 2.307 0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.055 3.085 1.523 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.063 0.573 -0.187 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.216 0.615 1.559 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.267 1.394 -0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.331 1.471 2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.003 1.524 3.565 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.378 1.421 0.318 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.720 1.497 2.050 1.00 0.00 H new ATOM 35 N ILE A 3 -1.440 4.895 1.208 1.00 0.00 N ATOM 36 CA ILE A 3 -0.129 4.836 1.820 1.00 0.00 C ATOM 37 C ILE A 3 0.378 3.394 1.955 1.00 0.00 C ATOM 38 O ILE A 3 -0.414 2.434 1.989 1.00 0.00 O ATOM 39 CB ILE A 3 -0.141 5.502 3.228 1.00 0.00 C ATOM 40 CG1 ILE A 3 -1.169 4.804 4.149 1.00 0.00 C ATOM 41 CG2 ILE A 3 -0.420 6.997 3.108 1.00 0.00 C ATOM 42 CD1 ILE A 3 -1.249 5.367 5.551 1.00 0.00 C ATOM 0 H ILE A 3 -2.163 5.246 1.836 1.00 0.00 H new ATOM 0 HA ILE A 3 0.546 5.382 1.161 1.00 0.00 H new ATOM 0 HB ILE A 3 0.843 5.384 3.682 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.154 4.873 3.688 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.920 3.745 4.211 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.425 7.447 4.101 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.356 7.464 2.502 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.391 7.149 2.636 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.995 4.815 6.123 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.278 5.273 6.037 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.532 6.419 5.505 1.00 0.00 H new HETATM 54 N HYP A 4 1.699 3.221 2.018 1.00 0.00 N HETATM 55 CA HYP A 4 2.314 1.916 2.227 1.00 0.00 C HETATM 56 C HYP A 4 2.086 1.405 3.661 1.00 0.00 C HETATM 57 O HYP A 4 1.530 2.128 4.516 1.00 0.00 O HETATM 58 CB HYP A 4 3.804 2.187 1.993 1.00 0.00 C HETATM 59 CG HYP A 4 3.958 3.627 2.311 1.00 0.00 C HETATM 60 CD HYP A 4 2.705 4.284 1.861 1.00 0.00 C HETATM 61 OD1 HYP A 4 5.025 4.198 1.587 1.00 0.00 O HETATM 0 HD23 HYP A 4 2.776 4.623 0.828 1.00 0.00 H new HETATM 0 HD22 HYP A 4 2.467 5.158 2.468 1.00 0.00 H new HETATM 0 HG HYP A 4 4.155 3.755 3.375 1.00 0.00 H new HETATM 0 HD1 HYP A 4 5.103 5.148 1.814 1.00 0.00 H new HETATM 0 HB3 HYP A 4 4.429 1.567 2.636 1.00 0.00 H new HETATM 0 HB2 HYP A 4 4.093 1.972 0.964 1.00 0.00 H new HETATM 0 HA HYP A 4 1.898 1.151 1.571 1.00 0.00 H new ATOM 69 N ASN A 5 2.502 0.161 3.893 1.00 0.00 N ATOM 70 CA ASN A 5 2.415 -0.573 5.180 1.00 0.00 C ATOM 71 C ASN A 5 1.040 -1.223 5.371 1.00 0.00 C ATOM 72 O ASN A 5 0.865 -2.112 6.199 1.00 0.00 O ATOM 73 CB ASN A 5 2.855 0.284 6.397 1.00 0.00 C ATOM 74 CG ASN A 5 2.895 -0.482 7.712 1.00 0.00 C ATOM 75 OD1 ASN A 5 3.905 -1.083 8.053 1.00 0.00 O ATOM 76 ND2 ASN A 5 1.827 -0.441 8.464 1.00 0.00 N ATOM 0 H ASN A 5 2.933 -0.401 3.159 1.00 0.00 H new ATOM 0 HA ASN A 5 3.139 -1.386 5.126 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.844 0.697 6.199 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.172 1.127 6.500 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.819 -0.919 9.365 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.001 0.069 8.150 1.00 0.00 H new ATOM 83 N GLN A 6 0.079 -0.799 4.575 1.00 0.00 N ATOM 84 CA GLN A 6 -1.248 -1.407 4.577 1.00 0.00 C ATOM 85 C GLN A 6 -1.147 -2.805 3.989 1.00 0.00 C ATOM 86 O GLN A 6 -0.240 -3.072 3.227 1.00 0.00 O ATOM 87 CB GLN A 6 -2.219 -0.547 3.760 1.00 0.00 C ATOM 88 CG GLN A 6 -2.439 0.845 4.342 1.00 0.00 C ATOM 89 CD GLN A 6 -3.185 0.831 5.672 1.00 0.00 C ATOM 90 OE1 GLN A 6 -3.121 -0.127 6.446 1.00 0.00 O ATOM 91 NE2 GLN A 6 -3.885 1.882 5.952 1.00 0.00 N ATOM 0 H GLN A 6 0.188 -0.031 3.912 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.627 -1.471 5.597 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.839 -0.451 2.743 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.178 -1.060 3.694 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.473 1.330 4.480 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.998 1.447 3.626 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.921 2.661 5.294 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.401 1.932 6.831 1.00 0.00 H new ATOM 100 N LYS A 7 -2.033 -3.693 4.351 1.00 0.00 N ATOM 101 CA LYS A 7 -1.945 -5.048 3.847 1.00 0.00 C ATOM 102 C LYS A 7 -2.432 -5.226 2.453 1.00 0.00 C ATOM 103 O LYS A 7 -3.250 -4.455 1.930 1.00 0.00 O ATOM 104 CB LYS A 7 -2.650 -6.062 4.705 1.00 0.00 C ATOM 105 CG LYS A 7 -1.851 -6.597 5.855 1.00 0.00 C ATOM 106 CD LYS A 7 -2.614 -7.714 6.531 1.00 0.00 C ATOM 107 CE LYS A 7 -2.806 -8.948 5.630 1.00 0.00 C ATOM 108 NZ LYS A 7 -1.546 -9.682 5.371 1.00 0.00 N ATOM 0 H LYS A 7 -2.814 -3.514 4.982 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.870 -5.226 3.870 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.562 -5.611 5.097 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.953 -6.898 4.075 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.888 -6.964 5.501 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.646 -5.800 6.569 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.084 -8.012 7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.591 -7.343 6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.523 -9.623 6.097 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.237 -8.633 4.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.656 -10.272 4.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.773 -9.003 5.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.323 -10.287 6.187 1.00 0.00 H new ATOM 122 N CYS A 8 -1.970 -6.288 1.892 1.00 0.00 N ATOM 123 CA CYS A 8 -2.372 -6.711 0.598 1.00 0.00 C ATOM 124 C CYS A 8 -2.900 -8.106 0.764 1.00 0.00 C ATOM 125 O CYS A 8 -2.502 -8.818 1.710 1.00 0.00 O ATOM 126 CB CYS A 8 -1.195 -6.714 -0.404 1.00 0.00 C ATOM 127 SG CYS A 8 0.044 -8.036 -0.139 1.00 0.00 S ATOM 0 H CYS A 8 -1.285 -6.902 2.332 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.119 -6.028 0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.597 -6.810 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.691 -5.749 -0.352 1.00 0.00 H new ATOM 132 N PHE A 9 -3.810 -8.482 -0.067 1.00 0.00 N ATOM 133 CA PHE A 9 -4.347 -9.798 -0.042 1.00 0.00 C ATOM 134 C PHE A 9 -4.210 -10.368 -1.427 1.00 0.00 C ATOM 135 O PHE A 9 -3.808 -9.643 -2.356 1.00 0.00 O ATOM 136 CB PHE A 9 -5.817 -9.780 0.398 1.00 0.00 C ATOM 137 CG PHE A 9 -6.048 -9.168 1.765 1.00 0.00 C ATOM 138 CD1 PHE A 9 -5.906 -9.926 2.908 1.00 0.00 C ATOM 139 CD2 PHE A 9 -6.399 -7.831 1.895 1.00 0.00 C ATOM 140 CE1 PHE A 9 -6.112 -9.373 4.154 1.00 0.00 C ATOM 141 CE2 PHE A 9 -6.605 -7.272 3.137 1.00 0.00 C ATOM 142 CZ PHE A 9 -6.461 -8.043 4.269 1.00 0.00 C ATOM 0 H PHE A 9 -4.205 -7.880 -0.789 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.807 -10.414 0.677 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.399 -9.226 -0.339 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.196 -10.802 0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.630 -10.967 2.826 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.512 -7.221 1.011 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.000 -9.981 5.040 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.879 -6.231 3.223 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.621 -7.608 5.244 1.00 0.00 H new ATOM 152 N GLN A 10 -4.544 -11.631 -1.576 1.00 0.00 N ATOM 153 CA GLN A 10 -4.418 -12.337 -2.846 1.00 0.00 C ATOM 154 C GLN A 10 -5.243 -11.663 -3.946 1.00 0.00 C ATOM 155 O GLN A 10 -4.772 -11.499 -5.074 1.00 0.00 O ATOM 156 CB GLN A 10 -4.815 -13.801 -2.670 1.00 0.00 C ATOM 157 CG GLN A 10 -3.979 -14.515 -1.617 1.00 0.00 C ATOM 158 CD GLN A 10 -4.346 -15.974 -1.411 1.00 0.00 C ATOM 159 OE1 GLN A 10 -5.584 -16.319 -1.621 1.00 0.00 O flip ATOM 160 NE2 GLN A 10 -3.495 -16.788 -1.053 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.913 -12.206 -0.819 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.375 -12.296 -3.161 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.867 -13.857 -2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.710 -14.319 -3.623 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.928 -14.453 -1.901 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.084 -13.989 -0.668 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.534 -16.485 -0.897 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.751 -17.765 -0.912 1.00 0.00 H new ATOM 169 N HIS A 11 -6.463 -11.302 -3.623 1.00 0.00 N ATOM 170 CA HIS A 11 -7.307 -10.574 -4.545 1.00 0.00 C ATOM 171 C HIS A 11 -7.691 -9.214 -4.002 1.00 0.00 C ATOM 172 O HIS A 11 -7.851 -8.263 -4.768 1.00 0.00 O ATOM 173 CB HIS A 11 -8.557 -11.365 -4.939 1.00 0.00 C ATOM 174 CG HIS A 11 -8.305 -12.470 -5.922 1.00 0.00 C ATOM 175 ND1 HIS A 11 -8.436 -13.811 -5.639 1.00 0.00 N ATOM 176 CD2 HIS A 11 -7.958 -12.398 -7.229 1.00 0.00 C ATOM 177 CE1 HIS A 11 -8.169 -14.499 -6.756 1.00 0.00 C ATOM 178 NE2 HIS A 11 -7.871 -13.684 -7.756 1.00 0.00 N ATOM 0 H HIS A 11 -6.897 -11.502 -2.722 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.713 -10.426 -5.447 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -9.002 -11.790 -4.039 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -9.289 -10.678 -5.363 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.777 -11.485 -7.777 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -8.193 -15.576 -6.831 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.629 -13.944 -8.712 1.00 0.00 H new ATOM 186 N LEU A 12 -7.798 -9.097 -2.683 1.00 0.00 N ATOM 187 CA LEU A 12 -8.168 -7.822 -2.082 1.00 0.00 C ATOM 188 C LEU A 12 -6.992 -6.860 -2.047 1.00 0.00 C ATOM 189 O LEU A 12 -6.162 -6.875 -1.128 1.00 0.00 O ATOM 190 CB LEU A 12 -8.831 -7.950 -0.685 1.00 0.00 C ATOM 191 CG LEU A 12 -10.250 -8.552 -0.605 1.00 0.00 C ATOM 192 CD1 LEU A 12 -10.274 -10.029 -0.961 1.00 0.00 C ATOM 193 CD2 LEU A 12 -10.839 -8.328 0.776 1.00 0.00 C ATOM 0 H LEU A 12 -7.637 -9.855 -2.020 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.936 -7.407 -2.735 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.176 -8.557 -0.060 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.865 -6.956 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.862 -8.036 -1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.295 -10.404 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.909 -10.164 -1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.636 -10.580 -0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.840 -8.757 0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.206 -8.807 1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.894 -7.258 0.979 1.00 0.00 H new ATOM 205 N ASP A 13 -6.903 -6.073 -3.069 1.00 0.00 N ATOM 206 CA ASP A 13 -5.872 -5.082 -3.203 1.00 0.00 C ATOM 207 C ASP A 13 -6.480 -3.742 -3.486 1.00 0.00 C ATOM 208 O ASP A 13 -7.196 -3.568 -4.481 1.00 0.00 O ATOM 209 CB ASP A 13 -4.878 -5.452 -4.305 1.00 0.00 C ATOM 210 CG ASP A 13 -3.971 -4.293 -4.672 1.00 0.00 C ATOM 211 OD1 ASP A 13 -3.276 -3.757 -3.790 1.00 0.00 O ATOM 212 OD2 ASP A 13 -3.979 -3.878 -5.858 1.00 0.00 O ATOM 0 H ASP A 13 -7.555 -6.097 -3.853 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.325 -5.039 -2.261 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.271 -6.296 -3.976 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.424 -5.778 -5.190 1.00 0.00 H new ATOM 217 N ASP A 14 -6.258 -2.822 -2.601 1.00 0.00 N ATOM 218 CA ASP A 14 -6.734 -1.462 -2.775 1.00 0.00 C ATOM 219 C ASP A 14 -5.533 -0.529 -2.681 1.00 0.00 C ATOM 220 O ASP A 14 -5.643 0.696 -2.580 1.00 0.00 O ATOM 221 CB ASP A 14 -7.796 -1.126 -1.710 1.00 0.00 C ATOM 222 CG ASP A 14 -8.503 0.194 -1.959 1.00 0.00 C ATOM 223 OD1 ASP A 14 -9.446 0.237 -2.765 1.00 0.00 O ATOM 224 OD2 ASP A 14 -8.142 1.211 -1.342 1.00 0.00 O ATOM 0 H ASP A 14 -5.744 -2.979 -1.734 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.210 -1.343 -3.748 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.536 -1.926 -1.680 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.320 -1.095 -0.730 1.00 0.00 H new ATOM 229 N CYS A 15 -4.368 -1.119 -2.741 1.00 0.00 N ATOM 230 CA CYS A 15 -3.153 -0.372 -2.668 1.00 0.00 C ATOM 231 C CYS A 15 -2.838 0.142 -4.044 1.00 0.00 C ATOM 232 O CYS A 15 -2.549 -0.627 -4.942 1.00 0.00 O ATOM 233 CB CYS A 15 -2.029 -1.252 -2.144 1.00 0.00 C ATOM 234 SG CYS A 15 -2.413 -2.043 -0.547 1.00 0.00 S ATOM 0 H CYS A 15 -4.241 -2.126 -2.841 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.261 0.467 -1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.809 -2.025 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.127 -0.650 -2.035 1.00 0.00 H new ATOM 239 N CYS A 16 -2.940 1.437 -4.215 1.00 0.00 N ATOM 240 CA CYS A 16 -2.725 2.103 -5.506 1.00 0.00 C ATOM 241 C CYS A 16 -1.333 1.808 -6.073 1.00 0.00 C ATOM 242 O CYS A 16 -1.127 1.806 -7.294 1.00 0.00 O ATOM 243 CB CYS A 16 -2.894 3.591 -5.301 1.00 0.00 C ATOM 244 SG CYS A 16 -4.335 3.987 -4.259 1.00 0.00 S ATOM 0 H CYS A 16 -3.177 2.080 -3.460 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.451 1.725 -6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.993 3.997 -4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.004 4.079 -6.270 1.00 0.00 H new ATOM 249 N SER A 17 -0.405 1.515 -5.185 1.00 0.00 N ATOM 250 CA SER A 17 0.945 1.212 -5.539 1.00 0.00 C ATOM 251 C SER A 17 1.052 -0.155 -6.212 1.00 0.00 C ATOM 252 O SER A 17 1.946 -0.379 -7.028 1.00 0.00 O ATOM 253 CB SER A 17 1.773 1.263 -4.275 1.00 0.00 C ATOM 254 OG SER A 17 1.170 0.485 -3.242 1.00 0.00 O ATOM 0 H SER A 17 -0.583 1.483 -4.181 1.00 0.00 H new ATOM 0 HA SER A 17 1.313 1.941 -6.261 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.777 0.891 -4.478 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.877 2.296 -3.944 1.00 0.00 H new ATOM 0 HG SER A 17 1.868 0.035 -2.722 1.00 0.00 H new ATOM 260 N ARG A 18 0.111 -1.057 -5.864 1.00 0.00 N ATOM 261 CA ARG A 18 0.033 -2.432 -6.370 1.00 0.00 C ATOM 262 C ARG A 18 1.314 -3.223 -6.165 1.00 0.00 C ATOM 263 O ARG A 18 1.550 -4.238 -6.811 1.00 0.00 O ATOM 264 CB ARG A 18 -0.409 -2.432 -7.813 1.00 0.00 C ATOM 265 CG ARG A 18 -1.778 -1.831 -7.961 1.00 0.00 C ATOM 266 CD ARG A 18 -2.255 -1.857 -9.367 1.00 0.00 C ATOM 267 NE ARG A 18 -1.428 -1.058 -10.268 1.00 0.00 N ATOM 268 CZ ARG A 18 -1.588 -0.994 -11.587 1.00 0.00 C ATOM 269 NH1 ARG A 18 -2.527 -1.722 -12.182 1.00 0.00 N ATOM 270 NH2 ARG A 18 -0.804 -0.195 -12.304 1.00 0.00 N ATOM 0 H ARG A 18 -0.635 -0.837 -5.204 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.719 -2.951 -5.776 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.305 -1.870 -8.415 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.414 -3.453 -8.195 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.481 -2.375 -7.331 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.761 -0.801 -7.604 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.273 -2.888 -9.719 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.281 -1.490 -9.403 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.673 -0.509 -9.856 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.127 -2.332 -11.627 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.647 -1.671 -13.194 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.086 0.363 -11.842 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.920 -0.140 -13.316 1.00 0.00 H new ATOM 284 N LYS A 19 2.100 -2.789 -5.234 1.00 0.00 N ATOM 285 CA LYS A 19 3.320 -3.437 -4.928 1.00 0.00 C ATOM 286 C LYS A 19 3.235 -3.866 -3.497 1.00 0.00 C ATOM 287 O LYS A 19 2.938 -3.052 -2.622 1.00 0.00 O ATOM 288 CB LYS A 19 4.498 -2.484 -5.139 1.00 0.00 C ATOM 289 CG LYS A 19 5.869 -3.146 -5.025 1.00 0.00 C ATOM 290 CD LYS A 19 7.007 -2.146 -5.227 1.00 0.00 C ATOM 291 CE LYS A 19 7.024 -1.556 -6.634 1.00 0.00 C ATOM 292 NZ LYS A 19 7.281 -2.577 -7.679 1.00 0.00 N ATOM 0 H LYS A 19 1.906 -1.967 -4.663 1.00 0.00 H new ATOM 0 HA LYS A 19 3.481 -4.296 -5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.409 -2.027 -6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.434 -1.679 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.966 -3.612 -4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.950 -3.942 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.911 -1.340 -4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.959 -2.640 -5.032 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.068 -1.072 -6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.791 -0.783 -6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.417 -2.108 -8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.137 -3.115 -7.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.470 -3.225 -7.738 1.00 0.00 H new ATOM 306 N CYS A 20 3.441 -5.106 -3.257 1.00 0.00 N ATOM 307 CA CYS A 20 3.359 -5.632 -1.939 1.00 0.00 C ATOM 308 C CYS A 20 4.593 -6.457 -1.662 1.00 0.00 C ATOM 309 O CYS A 20 5.122 -7.112 -2.564 1.00 0.00 O ATOM 310 CB CYS A 20 2.084 -6.468 -1.783 1.00 0.00 C ATOM 311 SG CYS A 20 1.826 -7.081 -0.102 1.00 0.00 S ATOM 0 H CYS A 20 3.674 -5.794 -3.973 1.00 0.00 H new ATOM 0 HA CYS A 20 3.311 -4.818 -1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.225 -5.865 -2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.128 -7.315 -2.468 1.00 0.00 H new ATOM 316 N ASN A 21 5.082 -6.397 -0.455 1.00 0.00 N ATOM 317 CA ASN A 21 6.266 -7.144 -0.093 1.00 0.00 C ATOM 318 C ASN A 21 5.899 -8.526 0.427 1.00 0.00 C ATOM 319 O ASN A 21 4.720 -8.863 0.556 1.00 0.00 O ATOM 320 CB ASN A 21 7.160 -6.370 0.913 1.00 0.00 C ATOM 321 CG ASN A 21 6.510 -6.040 2.257 1.00 0.00 C ATOM 322 OD1 ASN A 21 5.667 -6.774 2.777 1.00 0.00 O ATOM 323 ND2 ASN A 21 6.909 -4.930 2.822 1.00 0.00 N ATOM 0 H ASN A 21 4.682 -5.839 0.300 1.00 0.00 H new ATOM 0 HA ASN A 21 6.859 -7.275 -0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.059 -6.958 1.099 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.479 -5.438 0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.521 -4.648 3.722 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.609 -4.347 2.363 1.00 0.00 H new ATOM 330 N ARG A 22 6.906 -9.304 0.751 1.00 0.00 N ATOM 331 CA ARG A 22 6.734 -10.685 1.221 1.00 0.00 C ATOM 332 C ARG A 22 5.993 -10.773 2.557 1.00 0.00 C ATOM 333 O ARG A 22 5.432 -11.812 2.900 1.00 0.00 O ATOM 334 CB ARG A 22 8.082 -11.391 1.306 1.00 0.00 C ATOM 335 CG ARG A 22 9.094 -10.725 2.230 1.00 0.00 C ATOM 336 CD ARG A 22 10.424 -11.437 2.156 1.00 0.00 C ATOM 337 NE ARG A 22 10.970 -11.404 0.792 1.00 0.00 N ATOM 338 CZ ARG A 22 11.619 -12.413 0.198 1.00 0.00 C ATOM 339 NH1 ARG A 22 11.877 -13.536 0.869 1.00 0.00 N ATOM 340 NH2 ARG A 22 12.029 -12.288 -1.058 1.00 0.00 N ATOM 0 H ARG A 22 7.880 -9.006 0.700 1.00 0.00 H new ATOM 0 HA ARG A 22 6.109 -11.192 0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.920 -12.414 1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.509 -11.451 0.305 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.218 -9.679 1.950 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.724 -10.738 3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.128 -10.969 2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.304 -12.472 2.477 1.00 0.00 H new ATOM 0 HE ARG A 22 10.845 -10.545 0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.579 -13.630 1.840 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.372 -14.301 0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.850 -11.424 -1.569 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.524 -13.056 -1.512 1.00 0.00 H new ATOM 354 N PHE A 23 5.948 -9.677 3.280 1.00 0.00 N ATOM 355 CA PHE A 23 5.284 -9.640 4.566 1.00 0.00 C ATOM 356 C PHE A 23 3.821 -9.290 4.402 1.00 0.00 C ATOM 357 O PHE A 23 3.086 -9.183 5.389 1.00 0.00 O ATOM 358 CB PHE A 23 5.971 -8.653 5.509 1.00 0.00 C ATOM 359 CG PHE A 23 7.373 -9.044 5.839 1.00 0.00 C ATOM 360 CD1 PHE A 23 7.614 -10.110 6.677 1.00 0.00 C ATOM 361 CD2 PHE A 23 8.451 -8.364 5.300 1.00 0.00 C ATOM 362 CE1 PHE A 23 8.894 -10.497 6.980 1.00 0.00 C ATOM 363 CE2 PHE A 23 9.740 -8.751 5.600 1.00 0.00 C ATOM 364 CZ PHE A 23 9.959 -9.818 6.442 1.00 0.00 C ATOM 0 H PHE A 23 6.367 -8.791 2.997 1.00 0.00 H new ATOM 0 HA PHE A 23 5.352 -10.634 5.009 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.973 -7.663 5.052 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.394 -8.577 6.431 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.781 -10.650 7.102 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.282 -7.526 4.641 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.064 -11.334 7.641 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.577 -8.217 5.175 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.968 -10.121 6.679 1.00 0.00 H new ATOM 374 N ASN A 24 3.411 -9.104 3.138 1.00 0.00 N ATOM 375 CA ASN A 24 2.022 -8.797 2.756 1.00 0.00 C ATOM 376 C ASN A 24 1.657 -7.376 3.100 1.00 0.00 C ATOM 377 O ASN A 24 0.474 -7.046 3.310 1.00 0.00 O ATOM 378 CB ASN A 24 0.990 -9.791 3.336 1.00 0.00 C ATOM 379 CG ASN A 24 0.995 -11.176 2.693 1.00 0.00 C ATOM 380 OD1 ASN A 24 2.131 -11.633 2.229 1.00 0.00 O flip ATOM 381 ND2 ASN A 24 -0.036 -11.837 2.637 1.00 0.00 N flip ATOM 0 H ASN A 24 4.044 -9.163 2.340 1.00 0.00 H new ATOM 0 HA ASN A 24 1.980 -8.912 1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.176 -9.902 4.404 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.006 -9.361 3.229 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.907 -11.456 3.006 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.023 -12.768 2.221 1.00 0.00 H new ATOM 388 N LYS A 25 2.667 -6.525 3.118 1.00 0.00 N ATOM 389 CA LYS A 25 2.477 -5.116 3.330 1.00 0.00 C ATOM 390 C LYS A 25 2.691 -4.414 1.994 1.00 0.00 C ATOM 391 O LYS A 25 3.689 -4.672 1.301 1.00 0.00 O ATOM 392 CB LYS A 25 3.491 -4.557 4.344 1.00 0.00 C ATOM 393 CG LYS A 25 3.548 -5.264 5.697 1.00 0.00 C ATOM 394 CD LYS A 25 2.211 -5.254 6.421 1.00 0.00 C ATOM 395 CE LYS A 25 2.345 -5.898 7.791 1.00 0.00 C ATOM 396 NZ LYS A 25 1.038 -6.077 8.462 1.00 0.00 N ATOM 0 H LYS A 25 3.640 -6.800 2.985 1.00 0.00 H new ATOM 0 HA LYS A 25 1.474 -4.948 3.723 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.483 -4.596 3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.260 -3.506 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.869 -6.295 5.550 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.299 -4.782 6.323 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.856 -4.229 6.527 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.467 -5.790 5.832 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.833 -6.867 7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.990 -5.282 8.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.183 -6.520 9.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.582 -5.151 8.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.429 -6.687 7.880 1.00 0.00 H new ATOM 410 N CYS A 26 1.768 -3.581 1.620 1.00 0.00 N ATOM 411 CA CYS A 26 1.864 -2.817 0.408 1.00 0.00 C ATOM 412 C CYS A 26 2.932 -1.770 0.554 1.00 0.00 C ATOM 413 O CYS A 26 3.016 -1.094 1.576 1.00 0.00 O ATOM 414 CB CYS A 26 0.540 -2.141 0.082 1.00 0.00 C ATOM 415 SG CYS A 26 -0.839 -3.281 -0.223 1.00 0.00 S ATOM 0 H CYS A 26 0.915 -3.409 2.153 1.00 0.00 H new ATOM 0 HA CYS A 26 2.117 -3.498 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.272 -1.481 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.676 -1.513 -0.798 1.00 0.00 H new ATOM 420 N VAL A 27 3.734 -1.637 -0.437 1.00 0.00 N ATOM 421 CA VAL A 27 4.792 -0.691 -0.431 1.00 0.00 C ATOM 422 C VAL A 27 4.645 0.228 -1.620 1.00 0.00 C ATOM 423 O VAL A 27 4.056 -0.152 -2.635 1.00 0.00 O ATOM 424 CB VAL A 27 6.193 -1.370 -0.370 1.00 0.00 C ATOM 425 CG1 VAL A 27 6.399 -1.995 1.000 1.00 0.00 C ATOM 426 CG2 VAL A 27 6.336 -2.452 -1.437 1.00 0.00 C ATOM 0 H VAL A 27 3.674 -2.191 -1.291 1.00 0.00 H new ATOM 0 HA VAL A 27 4.724 -0.094 0.479 1.00 0.00 H new ATOM 0 HB VAL A 27 6.945 -0.602 -0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.380 -2.469 1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.339 -1.222 1.766 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.627 -2.743 1.178 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.325 -2.905 -1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.575 -3.217 -1.284 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.210 -2.008 -2.425 1.00 0.00 H new ATOM 436 N LEU A 28 5.111 1.427 -1.477 1.00 0.00 N ATOM 437 CA LEU A 28 4.981 2.437 -2.498 1.00 0.00 C ATOM 438 C LEU A 28 6.215 2.326 -3.399 1.00 0.00 C ATOM 439 O LEU A 28 7.305 2.037 -2.897 1.00 0.00 O ATOM 440 CB LEU A 28 4.917 3.814 -1.804 1.00 0.00 C ATOM 441 CG LEU A 28 4.454 5.014 -2.628 1.00 0.00 C ATOM 442 CD1 LEU A 28 2.990 4.865 -3.024 1.00 0.00 C ATOM 443 CD2 LEU A 28 4.653 6.291 -1.839 1.00 0.00 C ATOM 0 H LEU A 28 5.600 1.744 -0.640 1.00 0.00 H new ATOM 0 HA LEU A 28 4.080 2.311 -3.099 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.253 3.724 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.911 4.039 -1.417 1.00 0.00 H new ATOM 0 HG LEU A 28 5.052 5.059 -3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.682 5.731 -3.610 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.864 3.961 -3.619 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.375 4.797 -2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.320 7.142 -2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.073 6.243 -0.917 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.709 6.408 -1.597 1.00 0.00 H new ATOM 455 N PRO A 29 6.080 2.491 -4.725 1.00 0.00 N ATOM 456 CA PRO A 29 7.214 2.370 -5.633 1.00 0.00 C ATOM 457 C PRO A 29 8.204 3.532 -5.498 1.00 0.00 C ATOM 458 O PRO A 29 7.953 4.513 -4.775 1.00 0.00 O ATOM 459 CB PRO A 29 6.568 2.369 -7.022 1.00 0.00 C ATOM 460 CG PRO A 29 5.297 3.115 -6.841 1.00 0.00 C ATOM 461 CD PRO A 29 4.831 2.803 -5.449 1.00 0.00 C ATOM 0 HA PRO A 29 7.803 1.476 -5.425 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.210 2.852 -7.759 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.386 1.354 -7.374 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.451 4.186 -6.970 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.556 2.808 -7.579 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.309 3.649 -5.002 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.140 1.960 -5.437 1.00 0.00 H new ATOM 469 N GLU A 30 9.297 3.432 -6.231 1.00 0.00 N ATOM 470 CA GLU A 30 10.367 4.422 -6.219 1.00 0.00 C ATOM 471 C GLU A 30 9.857 5.762 -6.722 1.00 0.00 C ATOM 472 O GLU A 30 10.337 6.818 -6.323 1.00 0.00 O ATOM 473 CB GLU A 30 11.579 3.955 -7.076 1.00 0.00 C ATOM 474 CG GLU A 30 11.360 3.911 -8.610 1.00 0.00 C ATOM 475 CD GLU A 30 10.281 2.950 -9.054 1.00 0.00 C ATOM 476 OE1 GLU A 30 10.574 1.751 -9.217 1.00 0.00 O ATOM 477 OE2 GLU A 30 9.108 3.373 -9.223 1.00 0.00 O ATOM 0 H GLU A 30 9.473 2.650 -6.862 1.00 0.00 H new ATOM 0 HA GLU A 30 10.704 4.535 -5.188 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.419 4.618 -6.869 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.869 2.958 -6.743 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.105 4.912 -8.958 1.00 0.00 H new ATOM 0 HG3 GLU A 30 12.298 3.635 -9.092 1.00 0.00 H new ATOM 484 N THR A 31 8.871 5.697 -7.578 1.00 0.00 N ATOM 485 CA THR A 31 8.256 6.848 -8.168 1.00 0.00 C ATOM 486 C THR A 31 7.266 7.549 -7.220 1.00 0.00 C ATOM 487 O THR A 31 6.711 8.595 -7.555 1.00 0.00 O ATOM 488 CB THR A 31 7.578 6.441 -9.486 1.00 0.00 C ATOM 489 OG1 THR A 31 7.034 5.103 -9.340 1.00 0.00 O ATOM 490 CG2 THR A 31 8.572 6.469 -10.641 1.00 0.00 C ATOM 0 H THR A 31 8.465 4.815 -7.890 1.00 0.00 H new ATOM 0 HA THR A 31 9.038 7.580 -8.371 1.00 0.00 H new ATOM 0 HB THR A 31 6.780 7.150 -9.708 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.753 4.445 -9.440 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.068 6.177 -11.562 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.974 7.476 -10.751 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.386 5.774 -10.437 1.00 0.00 H new ATOM 498 N GLY A 32 7.065 6.982 -6.041 1.00 0.00 N ATOM 499 CA GLY A 32 6.182 7.578 -5.078 1.00 0.00 C ATOM 500 C GLY A 32 4.736 7.310 -5.404 1.00 0.00 C ATOM 501 O GLY A 32 4.402 6.247 -5.936 1.00 0.00 O ATOM 0 H GLY A 32 7.504 6.113 -5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.409 7.188 -4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.354 8.654 -5.044 1.00 0.00 H new ATOM 505 N GLY A 33 3.892 8.258 -5.109 1.00 0.00 N ATOM 506 CA GLY A 33 2.487 8.110 -5.356 1.00 0.00 C ATOM 507 C GLY A 33 1.674 8.824 -4.309 1.00 0.00 C ATOM 508 O GLY A 33 2.033 8.823 -3.114 1.00 0.00 O ATOM 0 H GLY A 33 4.157 9.151 -4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.244 8.506 -6.342 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.226 7.052 -5.365 1.00 0.00 H new ATOM 512 N GLY A 34 0.614 9.453 -4.736 1.00 0.00 N ATOM 513 CA GLY A 34 -0.258 10.168 -3.844 1.00 0.00 C ATOM 514 C GLY A 34 -1.600 9.504 -3.787 1.00 0.00 C ATOM 515 O GLY A 34 -2.581 10.003 -4.336 1.00 0.00 O ATOM 0 H GLY A 34 0.329 9.485 -5.715 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.180 10.204 -2.847 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.368 11.199 -4.181 1.00 0.00 H new TER 519 GLY A 34