USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 Set 1.1: A 23 CYS SG : rot -37:sc= -22.5! USER MOD Set 1.2: A 35 CYS SG : rot -75:sc= -18.5! USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0.37) USER MOD Single : A 8 THR OG1 : rot 156:sc= 1.4 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 150:sc= -0.745 USER MOD Single : A 32 ASN : amide:sc= -4.89 K(o=-4.9,f=-12!) USER MOD Single : A 34 TYR OH : rot 99:sc= -1.4! USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -0.170 -0.941 -2.990 1.00 75.31 N ATOM 9 CA CYS A 2 -0.388 -0.371 -4.314 1.00 62.11 C ATOM 10 C CYS A 2 -1.728 0.355 -4.380 1.00 75.34 C ATOM 11 O CYS A 2 -2.476 0.212 -5.348 1.00 60.34 O ATOM 12 CB CYS A 2 -0.336 -1.468 -5.379 1.00 40.15 C ATOM 13 SG CYS A 2 -1.135 -3.027 -4.881 1.00 32.11 S ATOM 0 HA CYS A 2 0.406 0.351 -4.507 1.00 62.11 H new ATOM 0 HB2 CYS A 2 -0.815 -1.101 -6.287 1.00 40.15 H new ATOM 0 HB3 CYS A 2 0.706 -1.669 -5.627 1.00 40.15 H new ATOM 18 N ILE A 3 -2.025 1.133 -3.345 1.00 52.33 N ATOM 19 CA ILE A 3 -3.274 1.882 -3.287 1.00 13.23 C ATOM 20 C ILE A 3 -4.449 0.968 -2.955 1.00 25.31 C ATOM 21 O ILE A 3 -5.531 1.434 -2.598 1.00 74.11 O ATOM 22 CB ILE A 3 -3.560 2.605 -4.616 1.00 75.44 C ATOM 23 CG1 ILE A 3 -2.306 3.329 -5.109 1.00 22.21 C ATOM 24 CG2 ILE A 3 -4.713 3.584 -4.450 1.00 21.21 C ATOM 25 CD1 ILE A 3 -2.515 4.090 -6.399 1.00 63.45 C ATOM 0 H ILE A 3 -1.418 1.261 -2.535 1.00 52.33 H new ATOM 0 HA ILE A 3 -3.160 2.624 -2.497 1.00 13.23 H new ATOM 0 HB ILE A 3 -3.844 1.863 -5.362 1.00 75.44 H new ATOM 0 HG12 ILE A 3 -1.970 4.022 -4.338 1.00 22.21 H new ATOM 0 HG13 ILE A 3 -1.508 2.600 -5.252 1.00 22.21 H new ATOM 0 HG21 ILE A 3 -4.903 4.087 -5.398 1.00 21.21 H new ATOM 0 HG22 ILE A 3 -5.608 3.043 -4.141 1.00 21.21 H new ATOM 0 HG23 ILE A 3 -4.456 4.324 -3.692 1.00 21.21 H new ATOM 0 HD11 ILE A 3 -1.584 4.578 -6.688 1.00 63.45 H new ATOM 0 HD12 ILE A 3 -2.821 3.398 -7.184 1.00 63.45 H new ATOM 0 HD13 ILE A 3 -3.290 4.843 -6.256 1.00 63.45 H new ATOM 37 N LEU A 4 -4.227 -0.337 -3.073 1.00 1.20 N ATOM 38 CA LEU A 4 -5.266 -1.319 -2.784 1.00 13.34 C ATOM 39 C LEU A 4 -6.457 -1.143 -3.720 1.00 72.14 C ATOM 40 O LEU A 4 -6.768 -0.031 -4.144 1.00 4.42 O ATOM 41 CB LEU A 4 -5.724 -1.193 -1.329 1.00 41.34 C ATOM 42 CG LEU A 4 -6.600 -2.329 -0.801 1.00 12.23 C ATOM 43 CD1 LEU A 4 -6.423 -2.485 0.702 1.00 51.53 C ATOM 44 CD2 LEU A 4 -8.061 -2.079 -1.144 1.00 75.44 C ATOM 0 H LEU A 4 -3.337 -0.739 -3.367 1.00 1.20 H new ATOM 0 HA LEU A 4 -4.846 -2.312 -2.942 1.00 13.34 H new ATOM 0 HB2 LEU A 4 -4.840 -1.118 -0.696 1.00 41.34 H new ATOM 0 HB3 LEU A 4 -6.273 -0.258 -1.221 1.00 41.34 H new ATOM 0 HG LEU A 4 -6.288 -3.256 -1.281 1.00 12.23 H new ATOM 0 HD11 LEU A 4 -7.054 -3.298 1.060 1.00 51.53 H new ATOM 0 HD12 LEU A 4 -5.380 -2.710 0.924 1.00 51.53 H new ATOM 0 HD13 LEU A 4 -6.708 -1.558 1.200 1.00 51.53 H new ATOM 0 HD21 LEU A 4 -8.670 -2.898 -0.760 1.00 75.44 H new ATOM 0 HD22 LEU A 4 -8.386 -1.142 -0.691 1.00 75.44 H new ATOM 0 HD23 LEU A 4 -8.175 -2.018 -2.226 1.00 75.44 H new ATOM 56 N ASN A 5 -7.122 -2.249 -4.038 1.00 63.52 N ATOM 57 CA ASN A 5 -8.280 -2.218 -4.924 1.00 11.44 C ATOM 58 C ASN A 5 -8.806 -3.626 -5.182 1.00 72.21 C ATOM 59 O ASN A 5 -9.313 -3.922 -6.263 1.00 71.22 O ATOM 60 CB ASN A 5 -7.917 -1.546 -6.249 1.00 45.42 C ATOM 61 CG ASN A 5 -8.894 -0.451 -6.630 1.00 14.22 C ATOM 62 OD1 ASN A 5 -9.022 0.554 -5.930 1.00 31.34 O ATOM 63 ND2 ASN A 5 -9.591 -0.641 -7.744 1.00 61.03 N ATOM 0 H ASN A 5 -6.879 -3.178 -3.695 1.00 63.52 H new ATOM 0 HA ASN A 5 -9.065 -1.641 -4.435 1.00 11.44 H new ATOM 0 HB2 ASN A 5 -6.914 -1.125 -6.177 1.00 45.42 H new ATOM 0 HB3 ASN A 5 -7.891 -2.297 -7.039 1.00 45.42 H new ATOM 0 HD21 ASN A 5 -10.265 0.061 -8.050 1.00 61.03 H new ATOM 0 HD22 ASN A 5 -9.453 -1.489 -8.294 1.00 61.03 H new ATOM 70 N GLY A 6 -8.682 -4.492 -4.180 1.00 40.33 N ATOM 71 CA GLY A 6 -9.150 -5.859 -4.319 1.00 4.54 C ATOM 72 C GLY A 6 -8.347 -6.833 -3.480 1.00 33.50 C ATOM 73 O GLY A 6 -7.898 -7.867 -3.977 1.00 13.44 O ATOM 0 H GLY A 6 -8.266 -4.271 -3.275 1.00 40.33 H new ATOM 0 HA2 GLY A 6 -10.199 -5.912 -4.028 1.00 4.54 H new ATOM 0 HA3 GLY A 6 -9.094 -6.154 -5.367 1.00 4.54 H new ATOM 77 N ARG A 7 -8.165 -6.504 -2.205 1.00 62.53 N ATOM 78 CA ARG A 7 -7.408 -7.358 -1.297 1.00 14.42 C ATOM 79 C ARG A 7 -5.925 -7.354 -1.656 1.00 34.11 C ATOM 80 O ARG A 7 -5.422 -8.293 -2.275 1.00 15.32 O ATOM 81 CB ARG A 7 -7.950 -8.788 -1.336 1.00 52.31 C ATOM 82 CG ARG A 7 -7.699 -9.569 -0.057 1.00 71.50 C ATOM 83 CD ARG A 7 -8.769 -10.626 0.169 1.00 22.30 C ATOM 84 NE ARG A 7 -8.400 -11.912 -0.417 1.00 33.32 N ATOM 85 CZ ARG A 7 -9.264 -12.900 -0.625 1.00 10.15 C ATOM 86 NH1 ARG A 7 -10.540 -12.749 -0.296 1.00 63.31 N ATOM 87 NH2 ARG A 7 -8.852 -14.041 -1.162 1.00 54.13 N ATOM 0 H ARG A 7 -8.531 -5.653 -1.778 1.00 62.53 H new ATOM 0 HA ARG A 7 -7.521 -6.962 -0.288 1.00 14.42 H new ATOM 0 HB2 ARG A 7 -9.023 -8.756 -1.528 1.00 52.31 H new ATOM 0 HB3 ARG A 7 -7.493 -9.318 -2.171 1.00 52.31 H new ATOM 0 HG2 ARG A 7 -6.720 -10.046 -0.106 1.00 71.50 H new ATOM 0 HG3 ARG A 7 -7.678 -8.884 0.791 1.00 71.50 H new ATOM 0 HD2 ARG A 7 -8.936 -10.750 1.239 1.00 22.30 H new ATOM 0 HD3 ARG A 7 -9.710 -10.287 -0.264 1.00 22.30 H new ATOM 0 HE ARG A 7 -7.426 -12.060 -0.681 1.00 33.32 H new ATOM 0 HH11 ARG A 7 -10.860 -11.873 0.118 1.00 63.31 H new ATOM 0 HH12 ARG A 7 -11.201 -13.509 -0.457 1.00 63.31 H new ATOM 0 HH21 ARG A 7 -7.871 -14.160 -1.416 1.00 54.13 H new ATOM 0 HH22 ARG A 7 -9.516 -14.799 -1.321 1.00 54.13 H new ATOM 101 N THR A 8 -5.229 -6.292 -1.264 1.00 11.51 N ATOM 102 CA THR A 8 -3.805 -6.165 -1.545 1.00 41.55 C ATOM 103 C THR A 8 -2.969 -6.522 -0.322 1.00 45.31 C ATOM 104 O THR A 8 -3.285 -6.118 0.797 1.00 22.22 O ATOM 105 CB THR A 8 -3.447 -4.737 -1.999 1.00 0.52 C ATOM 106 OG1 THR A 8 -2.095 -4.696 -2.470 1.00 33.34 O ATOM 107 CG2 THR A 8 -3.621 -3.747 -0.857 1.00 13.41 C ATOM 0 H THR A 8 -5.629 -5.507 -0.750 1.00 11.51 H new ATOM 0 HA THR A 8 -3.579 -6.862 -2.352 1.00 41.55 H new ATOM 0 HB THR A 8 -4.122 -4.457 -2.808 1.00 0.52 H new ATOM 0 HG1 THR A 8 -1.987 -3.945 -3.090 1.00 33.34 H new ATOM 0 HG21 THR A 8 -3.362 -2.746 -1.201 1.00 13.41 H new ATOM 0 HG22 THR A 8 -4.658 -3.759 -0.520 1.00 13.41 H new ATOM 0 HG23 THR A 8 -2.968 -4.027 -0.030 1.00 13.41 H new ATOM 115 N ASP A 9 -1.900 -7.280 -0.543 1.00 12.35 N ATOM 116 CA ASP A 9 -1.017 -7.690 0.543 1.00 44.13 C ATOM 117 C ASP A 9 -1.821 -8.153 1.753 1.00 13.53 C ATOM 118 O ASP A 9 -1.915 -7.445 2.757 1.00 22.03 O ATOM 119 CB ASP A 9 -0.092 -6.538 0.939 1.00 10.23 C ATOM 120 CG ASP A 9 1.184 -7.021 1.600 1.00 42.31 C ATOM 121 OD1 ASP A 9 1.148 -8.086 2.251 1.00 45.41 O ATOM 122 OD2 ASP A 9 2.219 -6.333 1.467 1.00 75.32 O ATOM 0 H ASP A 9 -1.624 -7.623 -1.463 1.00 12.35 H new ATOM 0 HA ASP A 9 -0.413 -8.526 0.191 1.00 44.13 H new ATOM 0 HB2 ASP A 9 0.159 -5.956 0.052 1.00 10.23 H new ATOM 0 HB3 ASP A 9 -0.620 -5.870 1.619 1.00 10.23 H new ATOM 127 N LEU A 10 -2.402 -9.343 1.651 1.00 25.24 N ATOM 128 CA LEU A 10 -3.200 -9.901 2.738 1.00 41.43 C ATOM 129 C LEU A 10 -2.839 -11.362 2.985 1.00 43.14 C ATOM 130 O LEU A 10 -2.789 -12.165 2.054 1.00 32.43 O ATOM 131 CB LEU A 10 -4.690 -9.779 2.416 1.00 74.11 C ATOM 132 CG LEU A 10 -5.651 -10.020 3.581 1.00 5.14 C ATOM 133 CD1 LEU A 10 -5.836 -8.747 4.392 1.00 3.41 C ATOM 134 CD2 LEU A 10 -6.991 -10.530 3.072 1.00 43.42 C ATOM 0 H LEU A 10 -2.336 -9.940 0.827 1.00 25.24 H new ATOM 0 HA LEU A 10 -2.982 -9.335 3.644 1.00 41.43 H new ATOM 0 HB2 LEU A 10 -4.875 -8.781 2.019 1.00 74.11 H new ATOM 0 HB3 LEU A 10 -4.929 -10.487 1.622 1.00 74.11 H new ATOM 0 HG LEU A 10 -5.219 -10.781 4.231 1.00 5.14 H new ATOM 0 HD11 LEU A 10 -6.523 -8.938 5.217 1.00 3.41 H new ATOM 0 HD12 LEU A 10 -4.873 -8.425 4.789 1.00 3.41 H new ATOM 0 HD13 LEU A 10 -6.245 -7.964 3.753 1.00 3.41 H new ATOM 0 HD21 LEU A 10 -7.661 -10.696 3.915 1.00 43.42 H new ATOM 0 HD22 LEU A 10 -7.429 -9.793 2.399 1.00 43.42 H new ATOM 0 HD23 LEU A 10 -6.844 -11.468 2.536 1.00 43.42 H new ATOM 146 N GLY A 11 -2.589 -11.700 4.246 1.00 1.42 N ATOM 147 CA GLY A 11 -2.238 -13.064 4.593 1.00 22.31 C ATOM 148 C GLY A 11 -2.048 -13.942 3.372 1.00 32.42 C ATOM 149 O GLY A 11 -0.923 -14.155 2.919 1.00 50.12 O ATOM 0 H GLY A 11 -2.623 -11.053 5.034 1.00 1.42 H new ATOM 0 HA2 GLY A 11 -1.320 -13.061 5.181 1.00 22.31 H new ATOM 0 HA3 GLY A 11 -3.020 -13.488 5.224 1.00 22.31 H new ATOM 153 N THR A 12 -3.152 -14.457 2.838 1.00 45.22 N ATOM 154 CA THR A 12 -3.102 -15.319 1.664 1.00 21.20 C ATOM 155 C THR A 12 -2.170 -14.749 0.601 1.00 2.45 C ATOM 156 O THR A 12 -1.174 -15.374 0.234 1.00 1.51 O ATOM 157 CB THR A 12 -4.502 -15.515 1.051 1.00 25.13 C ATOM 158 OG1 THR A 12 -4.389 -15.782 -0.351 1.00 54.11 O ATOM 159 CG2 THR A 12 -5.366 -14.282 1.271 1.00 64.44 C ATOM 0 H THR A 12 -4.091 -14.292 3.200 1.00 45.22 H new ATOM 0 HA THR A 12 -2.720 -16.284 1.997 1.00 21.20 H new ATOM 0 HB THR A 12 -4.976 -16.363 1.544 1.00 25.13 H new ATOM 0 HG1 THR A 12 -5.283 -15.907 -0.733 1.00 54.11 H new ATOM 0 HG21 THR A 12 -6.350 -14.443 0.830 1.00 64.44 H new ATOM 0 HG22 THR A 12 -5.473 -14.099 2.340 1.00 64.44 H new ATOM 0 HG23 THR A 12 -4.895 -13.419 0.801 1.00 64.44 H new ATOM 167 N LEU A 13 -2.498 -13.558 0.111 1.00 23.31 N ATOM 168 CA LEU A 13 -1.688 -12.902 -0.910 1.00 74.20 C ATOM 169 C LEU A 13 -0.431 -12.291 -0.299 1.00 75.11 C ATOM 170 O LEU A 13 0.484 -11.883 -1.015 1.00 24.23 O ATOM 171 CB LEU A 13 -2.504 -11.818 -1.617 1.00 34.41 C ATOM 172 CG LEU A 13 -1.789 -11.064 -2.738 1.00 72.03 C ATOM 173 CD1 LEU A 13 -1.010 -9.885 -2.176 1.00 53.02 C ATOM 174 CD2 LEU A 13 -0.865 -11.999 -3.505 1.00 55.13 C ATOM 0 H LEU A 13 -3.318 -13.027 0.404 1.00 23.31 H new ATOM 0 HA LEU A 13 -1.386 -13.655 -1.638 1.00 74.20 H new ATOM 0 HB2 LEU A 13 -3.401 -12.279 -2.031 1.00 34.41 H new ATOM 0 HB3 LEU A 13 -2.832 -11.094 -0.871 1.00 34.41 H new ATOM 0 HG LEU A 13 -2.540 -10.681 -3.429 1.00 72.03 H new ATOM 0 HD11 LEU A 13 -0.508 -9.360 -2.989 1.00 53.02 H new ATOM 0 HD12 LEU A 13 -1.695 -9.203 -1.672 1.00 53.02 H new ATOM 0 HD13 LEU A 13 -0.268 -10.246 -1.464 1.00 53.02 H new ATOM 0 HD21 LEU A 13 -0.364 -11.445 -4.299 1.00 55.13 H new ATOM 0 HD22 LEU A 13 -0.120 -12.412 -2.825 1.00 55.13 H new ATOM 0 HD23 LEU A 13 -1.448 -12.810 -3.941 1.00 55.13 H new ATOM 186 N LEU A 14 -0.393 -12.233 1.027 1.00 11.34 N ATOM 187 CA LEU A 14 0.753 -11.674 1.736 1.00 41.52 C ATOM 188 C LEU A 14 2.062 -12.159 1.122 1.00 43.11 C ATOM 189 O LEU A 14 3.073 -11.456 1.152 1.00 13.14 O ATOM 190 CB LEU A 14 0.698 -12.055 3.216 1.00 3.01 C ATOM 191 CG LEU A 14 1.584 -11.234 4.154 1.00 21.00 C ATOM 192 CD1 LEU A 14 0.745 -10.252 4.957 1.00 21.44 C ATOM 193 CD2 LEU A 14 2.371 -12.149 5.081 1.00 43.22 C ATOM 0 H LEU A 14 -1.142 -12.566 1.633 1.00 11.34 H new ATOM 0 HA LEU A 14 0.711 -10.589 1.646 1.00 41.52 H new ATOM 0 HB2 LEU A 14 -0.334 -11.968 3.555 1.00 3.01 H new ATOM 0 HB3 LEU A 14 0.977 -13.104 3.311 1.00 3.01 H new ATOM 0 HG LEU A 14 2.292 -10.666 3.550 1.00 21.00 H new ATOM 0 HD11 LEU A 14 1.392 -9.677 5.619 1.00 21.44 H new ATOM 0 HD12 LEU A 14 0.227 -9.575 4.277 1.00 21.44 H new ATOM 0 HD13 LEU A 14 0.013 -10.799 5.551 1.00 21.44 H new ATOM 0 HD21 LEU A 14 2.996 -11.548 5.741 1.00 43.22 H new ATOM 0 HD22 LEU A 14 1.680 -12.744 5.678 1.00 43.22 H new ATOM 0 HD23 LEU A 14 3.002 -12.812 4.489 1.00 43.22 H new ATOM 205 N PHE A 15 2.037 -13.364 0.563 1.00 32.31 N ATOM 206 CA PHE A 15 3.221 -13.944 -0.060 1.00 4.44 C ATOM 207 C PHE A 15 2.837 -15.061 -1.025 1.00 51.45 C ATOM 208 O PHE A 15 1.663 -15.406 -1.156 1.00 55.10 O ATOM 209 CB PHE A 15 4.173 -14.484 1.010 1.00 42.33 C ATOM 210 CG PHE A 15 4.971 -13.413 1.698 1.00 33.33 C ATOM 211 CD1 PHE A 15 5.720 -12.508 0.964 1.00 72.34 C ATOM 212 CD2 PHE A 15 4.971 -13.312 3.080 1.00 0.21 C ATOM 213 CE1 PHE A 15 6.455 -11.523 1.595 1.00 61.02 C ATOM 214 CE2 PHE A 15 5.704 -12.328 3.717 1.00 62.21 C ATOM 215 CZ PHE A 15 6.446 -11.432 2.973 1.00 4.00 C ATOM 0 H PHE A 15 1.209 -13.959 0.529 1.00 32.31 H new ATOM 0 HA PHE A 15 3.725 -13.159 -0.624 1.00 4.44 H new ATOM 0 HB2 PHE A 15 3.596 -15.031 1.755 1.00 42.33 H new ATOM 0 HB3 PHE A 15 4.857 -15.197 0.550 1.00 42.33 H new ATOM 0 HD1 PHE A 15 5.730 -12.573 -0.114 1.00 72.34 H new ATOM 0 HD2 PHE A 15 4.392 -14.010 3.666 1.00 0.21 H new ATOM 0 HE1 PHE A 15 7.036 -10.825 1.011 1.00 61.02 H new ATOM 0 HE2 PHE A 15 5.696 -12.260 4.795 1.00 62.21 H new ATOM 0 HZ PHE A 15 7.018 -10.661 3.468 1.00 4.00 H new ATOM 225 N ARG A 16 3.835 -15.621 -1.700 1.00 44.34 N ATOM 226 CA ARG A 16 3.603 -16.697 -2.656 1.00 33.13 C ATOM 227 C ARG A 16 2.447 -16.354 -3.591 1.00 11.42 C ATOM 228 O ARG A 16 1.781 -17.241 -4.124 1.00 74.40 O ATOM 229 CB ARG A 16 3.306 -18.005 -1.920 1.00 62.32 C ATOM 230 CG ARG A 16 3.249 -19.218 -2.834 1.00 74.33 C ATOM 231 CD ARG A 16 1.937 -19.972 -2.678 1.00 51.31 C ATOM 232 NE ARG A 16 2.050 -21.363 -3.108 1.00 41.21 N ATOM 233 CZ ARG A 16 2.721 -22.289 -2.432 1.00 43.43 C ATOM 234 NH1 ARG A 16 3.336 -21.973 -1.301 1.00 14.05 N ATOM 235 NH2 ARG A 16 2.779 -23.533 -2.888 1.00 75.51 N ATOM 0 H ARG A 16 4.813 -15.347 -1.603 1.00 44.34 H new ATOM 0 HA ARG A 16 4.506 -16.820 -3.253 1.00 33.13 H new ATOM 0 HB2 ARG A 16 4.072 -18.168 -1.162 1.00 62.32 H new ATOM 0 HB3 ARG A 16 2.355 -17.910 -1.397 1.00 62.32 H new ATOM 0 HG2 ARG A 16 3.366 -18.900 -3.870 1.00 74.33 H new ATOM 0 HG3 ARG A 16 4.082 -19.884 -2.609 1.00 74.33 H new ATOM 0 HD2 ARG A 16 1.622 -19.940 -1.635 1.00 51.31 H new ATOM 0 HD3 ARG A 16 1.162 -19.474 -3.261 1.00 51.31 H new ATOM 0 HE ARG A 16 1.588 -21.639 -3.975 1.00 41.21 H new ATOM 0 HH11 ARG A 16 3.295 -21.017 -0.948 1.00 14.05 H new ATOM 0 HH12 ARG A 16 3.851 -22.686 -0.784 1.00 14.05 H new ATOM 0 HH21 ARG A 16 2.308 -23.780 -3.759 1.00 75.51 H new ATOM 0 HH22 ARG A 16 3.295 -24.243 -2.368 1.00 75.51 H new ATOM 249 N CYS A 17 2.214 -15.060 -3.785 1.00 1.20 N ATOM 250 CA CYS A 17 1.139 -14.598 -4.654 1.00 51.22 C ATOM 251 C CYS A 17 0.594 -15.744 -5.502 1.00 43.20 C ATOM 252 O CYS A 17 1.289 -16.271 -6.371 1.00 53.13 O ATOM 253 CB CYS A 17 1.636 -13.470 -5.561 1.00 24.14 C ATOM 254 SG CYS A 17 3.146 -13.878 -6.495 1.00 70.40 S ATOM 0 H CYS A 17 2.756 -14.313 -3.351 1.00 1.20 H new ATOM 0 HA CYS A 17 0.334 -14.220 -4.024 1.00 51.22 H new ATOM 0 HB2 CYS A 17 0.846 -13.209 -6.265 1.00 24.14 H new ATOM 0 HB3 CYS A 17 1.826 -12.586 -4.953 1.00 24.14 H new ATOM 259 N ARG A 18 -0.653 -16.124 -5.243 1.00 5.34 N ATOM 260 CA ARG A 18 -1.290 -17.207 -5.981 1.00 32.34 C ATOM 261 C ARG A 18 -1.468 -16.834 -7.449 1.00 52.23 C ATOM 262 O ARG A 18 -1.701 -17.697 -8.296 1.00 12.13 O ATOM 263 CB ARG A 18 -2.648 -17.545 -5.361 1.00 64.11 C ATOM 264 CG ARG A 18 -2.910 -16.833 -4.044 1.00 72.12 C ATOM 265 CD ARG A 18 -1.946 -17.291 -2.961 1.00 71.32 C ATOM 266 NE ARG A 18 -1.257 -18.526 -3.328 1.00 55.10 N ATOM 267 CZ ARG A 18 -1.749 -19.738 -3.097 1.00 72.12 C ATOM 268 NH1 ARG A 18 -2.927 -19.878 -2.504 1.00 3.52 N ATOM 269 NH2 ARG A 18 -1.063 -20.814 -3.461 1.00 20.05 N ATOM 0 H ARG A 18 -1.242 -15.698 -4.528 1.00 5.34 H new ATOM 0 HA ARG A 18 -0.643 -18.082 -5.923 1.00 32.34 H new ATOM 0 HB2 ARG A 18 -3.436 -17.285 -6.068 1.00 64.11 H new ATOM 0 HB3 ARG A 18 -2.707 -18.621 -5.200 1.00 64.11 H new ATOM 0 HG2 ARG A 18 -2.814 -15.757 -4.186 1.00 72.12 H new ATOM 0 HG3 ARG A 18 -3.935 -17.023 -3.724 1.00 72.12 H new ATOM 0 HD2 ARG A 18 -1.211 -16.508 -2.775 1.00 71.32 H new ATOM 0 HD3 ARG A 18 -2.492 -17.444 -2.030 1.00 71.32 H new ATOM 0 HE ARG A 18 -0.349 -18.454 -3.787 1.00 55.10 H new ATOM 0 HH11 ARG A 18 -3.458 -19.053 -2.224 1.00 3.52 H new ATOM 0 HH12 ARG A 18 -3.302 -20.810 -2.328 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -0.157 -20.711 -3.918 1.00 20.05 H new ATOM 0 HH22 ARG A 18 -1.441 -21.744 -3.283 1.00 20.05 H new ATOM 283 N ARG A 19 -1.357 -15.543 -7.744 1.00 14.53 N ATOM 284 CA ARG A 19 -1.508 -15.055 -9.109 1.00 41.33 C ATOM 285 C ARG A 19 -1.686 -13.539 -9.129 1.00 30.33 C ATOM 286 O ARG A 19 -2.142 -12.945 -8.152 1.00 34.43 O ATOM 287 CB ARG A 19 -2.704 -15.728 -9.785 1.00 65.24 C ATOM 288 CG ARG A 19 -3.925 -15.844 -8.888 1.00 23.40 C ATOM 289 CD ARG A 19 -5.201 -15.999 -9.701 1.00 24.43 C ATOM 290 NE ARG A 19 -5.522 -17.402 -9.953 1.00 0.42 N ATOM 291 CZ ARG A 19 -6.689 -17.813 -10.436 1.00 51.40 C ATOM 292 NH1 ARG A 19 -7.640 -16.933 -10.718 1.00 73.22 N ATOM 293 NH2 ARG A 19 -6.906 -19.106 -10.638 1.00 53.14 N ATOM 0 H ARG A 19 -1.163 -14.816 -7.055 1.00 14.53 H new ATOM 0 HA ARG A 19 -0.600 -15.304 -9.659 1.00 41.33 H new ATOM 0 HB2 ARG A 19 -2.972 -15.162 -10.677 1.00 65.24 H new ATOM 0 HB3 ARG A 19 -2.410 -16.724 -10.115 1.00 65.24 H new ATOM 0 HG2 ARG A 19 -3.810 -16.700 -8.223 1.00 23.40 H new ATOM 0 HG3 ARG A 19 -4.000 -14.958 -8.257 1.00 23.40 H new ATOM 0 HD2 ARG A 19 -6.028 -15.527 -9.171 1.00 24.43 H new ATOM 0 HD3 ARG A 19 -5.092 -15.476 -10.651 1.00 24.43 H new ATOM 0 HE ARG A 19 -4.811 -18.104 -9.747 1.00 0.42 H new ATOM 0 HH11 ARG A 19 -7.476 -15.938 -10.564 1.00 73.22 H new ATOM 0 HH12 ARG A 19 -8.535 -17.251 -11.089 1.00 73.22 H new ATOM 0 HH21 ARG A 19 -6.176 -19.785 -10.422 1.00 53.14 H new ATOM 0 HH22 ARG A 19 -7.802 -19.421 -11.009 1.00 53.14 H new ATOM 307 N ASP A 20 -1.322 -12.921 -10.247 1.00 15.54 N ATOM 308 CA ASP A 20 -1.443 -11.475 -10.394 1.00 5.42 C ATOM 309 C ASP A 20 -2.841 -11.003 -10.007 1.00 60.34 C ATOM 310 O ASP A 20 -3.035 -9.848 -9.629 1.00 50.04 O ATOM 311 CB ASP A 20 -1.130 -11.059 -11.832 1.00 72.33 C ATOM 312 CG ASP A 20 -1.799 -11.959 -12.853 1.00 23.32 C ATOM 313 OD1 ASP A 20 -1.194 -12.987 -13.223 1.00 34.42 O ATOM 314 OD2 ASP A 20 -2.926 -11.635 -13.282 1.00 61.22 O ATOM 0 H ASP A 20 -0.941 -13.398 -11.064 1.00 15.54 H new ATOM 0 HA ASP A 20 -0.723 -11.006 -9.723 1.00 5.42 H new ATOM 0 HB2 ASP A 20 -1.456 -10.031 -11.989 1.00 72.33 H new ATOM 0 HB3 ASP A 20 -0.051 -11.078 -11.986 1.00 72.33 H new ATOM 319 N SER A 21 -3.812 -11.905 -10.106 1.00 73.31 N ATOM 320 CA SER A 21 -5.194 -11.580 -9.772 1.00 20.43 C ATOM 321 C SER A 21 -5.304 -11.096 -8.329 1.00 33.50 C ATOM 322 O SER A 21 -6.208 -10.334 -7.986 1.00 30.12 O ATOM 323 CB SER A 21 -6.092 -12.801 -9.982 1.00 53.34 C ATOM 324 OG SER A 21 -6.517 -13.342 -8.743 1.00 44.32 O ATOM 0 H SER A 21 -3.668 -12.866 -10.415 1.00 73.31 H new ATOM 0 HA SER A 21 -5.523 -10.778 -10.433 1.00 20.43 H new ATOM 0 HB2 SER A 21 -6.961 -12.519 -10.576 1.00 53.34 H new ATOM 0 HB3 SER A 21 -5.552 -13.560 -10.548 1.00 53.34 H new ATOM 0 HG SER A 21 -7.398 -13.757 -8.852 1.00 44.32 H new ATOM 330 N ASP A 22 -4.378 -11.545 -7.489 1.00 34.32 N ATOM 331 CA ASP A 22 -4.370 -11.158 -6.083 1.00 24.21 C ATOM 332 C ASP A 22 -3.778 -9.763 -5.907 1.00 23.30 C ATOM 333 O ASP A 22 -3.670 -9.259 -4.789 1.00 31.34 O ATOM 334 CB ASP A 22 -3.574 -12.171 -5.258 1.00 20.10 C ATOM 335 CG ASP A 22 -3.927 -13.604 -5.604 1.00 33.34 C ATOM 336 OD1 ASP A 22 -5.117 -13.967 -5.488 1.00 41.12 O ATOM 337 OD2 ASP A 22 -3.014 -14.363 -5.990 1.00 73.14 O ATOM 0 H ASP A 22 -3.624 -12.177 -7.757 1.00 34.32 H new ATOM 0 HA ASP A 22 -5.401 -11.143 -5.730 1.00 24.21 H new ATOM 0 HB2 ASP A 22 -2.508 -12.012 -5.423 1.00 20.10 H new ATOM 0 HB3 ASP A 22 -3.761 -11.999 -4.198 1.00 20.10 H new ATOM 342 N CYS A 23 -3.394 -9.144 -7.019 1.00 30.45 N ATOM 343 CA CYS A 23 -2.811 -7.808 -6.988 1.00 73.44 C ATOM 344 C CYS A 23 -3.730 -6.799 -7.671 1.00 1.23 C ATOM 345 O CYS A 23 -3.742 -6.661 -8.894 1.00 42.50 O ATOM 346 CB CYS A 23 -1.442 -7.811 -7.671 1.00 21.03 C ATOM 347 SG CYS A 23 -0.443 -9.296 -7.328 1.00 54.33 S ATOM 0 H CYS A 23 -3.476 -9.547 -7.953 1.00 30.45 H new ATOM 0 HA CYS A 23 -2.689 -7.515 -5.945 1.00 73.44 H new ATOM 0 HB2 CYS A 23 -1.585 -7.723 -8.748 1.00 21.03 H new ATOM 0 HB3 CYS A 23 -0.886 -6.930 -7.350 1.00 21.03 H new ATOM 0 HG CYS A 23 -0.637 -9.676 -6.100 1.00 54.33 H new ATOM 352 N PRO A 24 -4.518 -6.076 -6.862 1.00 14.51 N ATOM 353 CA PRO A 24 -5.454 -5.065 -7.365 1.00 32.42 C ATOM 354 C PRO A 24 -4.739 -3.841 -7.925 1.00 13.41 C ATOM 355 O PRO A 24 -4.992 -3.425 -9.055 1.00 64.42 O ATOM 356 CB PRO A 24 -6.269 -4.688 -6.125 1.00 71.50 C ATOM 357 CG PRO A 24 -5.374 -4.997 -4.975 1.00 2.00 C ATOM 358 CD PRO A 24 -4.557 -6.188 -5.394 1.00 43.41 C ATOM 0 HA PRO A 24 -6.058 -5.443 -8.190 1.00 32.42 H new ATOM 0 HB2 PRO A 24 -6.546 -3.634 -6.139 1.00 71.50 H new ATOM 0 HB3 PRO A 24 -7.195 -5.260 -6.071 1.00 71.50 H new ATOM 0 HG2 PRO A 24 -4.733 -4.147 -4.740 1.00 2.00 H new ATOM 0 HG3 PRO A 24 -5.953 -5.217 -4.078 1.00 2.00 H new ATOM 0 HD2 PRO A 24 -3.557 -6.161 -4.962 1.00 43.41 H new ATOM 0 HD3 PRO A 24 -5.017 -7.123 -5.074 1.00 43.41 H new ATOM 366 N GLY A 25 -3.845 -3.266 -7.126 1.00 62.12 N ATOM 367 CA GLY A 25 -3.107 -2.094 -7.561 1.00 21.45 C ATOM 368 C GLY A 25 -1.989 -2.438 -8.525 1.00 3.15 C ATOM 369 O GLY A 25 -1.935 -3.548 -9.054 1.00 14.43 O ATOM 0 H GLY A 25 -3.619 -3.591 -6.186 1.00 62.12 H new ATOM 0 HA2 GLY A 25 -3.792 -1.394 -8.039 1.00 21.45 H new ATOM 0 HA3 GLY A 25 -2.689 -1.588 -6.691 1.00 21.45 H new ATOM 373 N ALA A 26 -1.094 -1.483 -8.755 1.00 4.34 N ATOM 374 CA ALA A 26 0.029 -1.690 -9.661 1.00 53.03 C ATOM 375 C ALA A 26 0.759 -2.990 -9.343 1.00 31.32 C ATOM 376 O ALA A 26 1.298 -3.646 -10.235 1.00 3.03 O ATOM 377 CB ALA A 26 0.989 -0.512 -9.590 1.00 61.01 C ATOM 0 H ALA A 26 -1.125 -0.558 -8.326 1.00 4.34 H new ATOM 0 HA ALA A 26 -0.364 -1.764 -10.675 1.00 53.03 H new ATOM 0 HB1 ALA A 26 1.823 -0.680 -10.272 1.00 61.01 H new ATOM 0 HB2 ALA A 26 0.466 0.401 -9.875 1.00 61.01 H new ATOM 0 HB3 ALA A 26 1.367 -0.411 -8.573 1.00 61.01 H new ATOM 383 N CYS A 27 0.773 -3.358 -8.066 1.00 1.00 N ATOM 384 CA CYS A 27 1.438 -4.579 -7.629 1.00 20.52 C ATOM 385 C CYS A 27 1.084 -5.749 -8.543 1.00 41.33 C ATOM 386 O CYS A 27 0.009 -5.777 -9.144 1.00 4.22 O ATOM 387 CB CYS A 27 1.048 -4.909 -6.187 1.00 32.43 C ATOM 388 SG CYS A 27 -0.714 -4.638 -5.813 1.00 34.23 S ATOM 0 H CYS A 27 0.331 -2.827 -7.316 1.00 1.00 H new ATOM 0 HA CYS A 27 2.514 -4.414 -7.679 1.00 20.52 H new ATOM 0 HB2 CYS A 27 1.295 -5.951 -5.984 1.00 32.43 H new ATOM 0 HB3 CYS A 27 1.650 -4.301 -5.511 1.00 32.43 H new ATOM 393 N ILE A 28 1.995 -6.711 -8.643 1.00 72.03 N ATOM 394 CA ILE A 28 1.778 -7.883 -9.483 1.00 2.32 C ATOM 395 C ILE A 28 2.532 -9.093 -8.942 1.00 71.23 C ATOM 396 O ILE A 28 3.603 -8.958 -8.350 1.00 11.20 O ATOM 397 CB ILE A 28 2.220 -7.624 -10.935 1.00 52.14 C ATOM 398 CG1 ILE A 28 3.674 -7.149 -10.973 1.00 30.54 C ATOM 399 CG2 ILE A 28 1.306 -6.600 -11.592 1.00 70.13 C ATOM 400 CD1 ILE A 28 4.230 -7.013 -12.373 1.00 35.21 C ATOM 0 H ILE A 28 2.890 -6.702 -8.153 1.00 72.03 H new ATOM 0 HA ILE A 28 0.708 -8.088 -9.469 1.00 2.32 H new ATOM 0 HB ILE A 28 2.148 -8.558 -11.492 1.00 52.14 H new ATOM 0 HG12 ILE A 28 3.746 -6.186 -10.467 1.00 30.54 H new ATOM 0 HG13 ILE A 28 4.292 -7.851 -10.412 1.00 30.54 H new ATOM 0 HG21 ILE A 28 1.631 -6.427 -12.618 1.00 70.13 H new ATOM 0 HG22 ILE A 28 0.282 -6.974 -11.594 1.00 70.13 H new ATOM 0 HG23 ILE A 28 1.349 -5.664 -11.035 1.00 70.13 H new ATOM 0 HD11 ILE A 28 5.264 -6.673 -12.322 1.00 35.21 H new ATOM 0 HD12 ILE A 28 4.190 -7.979 -12.876 1.00 35.21 H new ATOM 0 HD13 ILE A 28 3.637 -6.289 -12.931 1.00 35.21 H new ATOM 412 N CYS A 29 1.966 -10.277 -9.152 1.00 23.23 N ATOM 413 CA CYS A 29 2.584 -11.513 -8.687 1.00 62.32 C ATOM 414 C CYS A 29 3.777 -11.888 -9.563 1.00 12.53 C ATOM 415 O CYS A 29 3.613 -12.278 -10.719 1.00 30.14 O ATOM 416 CB CYS A 29 1.561 -12.651 -8.687 1.00 0.33 C ATOM 417 SG CYS A 29 2.294 -14.310 -8.519 1.00 31.02 S ATOM 0 H CYS A 29 1.080 -10.406 -9.641 1.00 23.23 H new ATOM 0 HA CYS A 29 2.939 -11.352 -7.669 1.00 62.32 H new ATOM 0 HB2 CYS A 29 0.857 -12.492 -7.870 1.00 0.33 H new ATOM 0 HB3 CYS A 29 0.989 -12.611 -9.614 1.00 0.33 H new ATOM 422 N ARG A 30 4.976 -11.765 -9.003 1.00 70.40 N ATOM 423 CA ARG A 30 6.196 -12.090 -9.732 1.00 40.33 C ATOM 424 C ARG A 30 6.950 -13.228 -9.051 1.00 62.02 C ATOM 425 O ARG A 30 6.539 -13.717 -8.000 1.00 3.03 O ATOM 426 CB ARG A 30 7.096 -10.857 -9.836 1.00 24.30 C ATOM 427 CG ARG A 30 7.612 -10.365 -8.494 1.00 11.04 C ATOM 428 CD ARG A 30 6.722 -9.272 -7.922 1.00 20.31 C ATOM 429 NE ARG A 30 6.637 -8.116 -8.810 1.00 15.24 N ATOM 430 CZ ARG A 30 7.644 -7.277 -9.023 1.00 64.33 C ATOM 431 NH1 ARG A 30 8.808 -7.466 -8.417 1.00 63.31 N ATOM 432 NH2 ARG A 30 7.489 -6.247 -9.846 1.00 23.54 N ATOM 0 H ARG A 30 5.129 -11.443 -8.047 1.00 70.40 H new ATOM 0 HA ARG A 30 5.916 -12.413 -10.735 1.00 40.33 H new ATOM 0 HB2 ARG A 30 7.945 -11.090 -10.479 1.00 24.30 H new ATOM 0 HB3 ARG A 30 6.542 -10.053 -10.320 1.00 24.30 H new ATOM 0 HG2 ARG A 30 7.662 -11.199 -7.794 1.00 11.04 H new ATOM 0 HG3 ARG A 30 8.627 -9.986 -8.610 1.00 11.04 H new ATOM 0 HD2 ARG A 30 5.722 -9.671 -7.750 1.00 20.31 H new ATOM 0 HD3 ARG A 30 7.111 -8.958 -6.953 1.00 20.31 H new ATOM 0 HE ARG A 30 5.756 -7.943 -9.293 1.00 15.24 H new ATOM 0 HH11 ARG A 30 8.932 -8.257 -7.785 1.00 63.31 H new ATOM 0 HH12 ARG A 30 9.580 -6.820 -8.582 1.00 63.31 H new ATOM 0 HH21 ARG A 30 6.596 -6.099 -10.316 1.00 23.54 H new ATOM 0 HH22 ARG A 30 8.263 -5.603 -10.009 1.00 23.54 H new ATOM 446 N GLY A 31 8.057 -13.646 -9.659 1.00 55.43 N ATOM 447 CA GLY A 31 8.850 -14.723 -9.098 1.00 31.41 C ATOM 448 C GLY A 31 9.319 -14.425 -7.688 1.00 15.53 C ATOM 449 O GLY A 31 9.669 -15.334 -6.937 1.00 74.12 O ATOM 0 H GLY A 31 8.418 -13.257 -10.530 1.00 55.43 H new ATOM 0 HA2 GLY A 31 8.261 -15.640 -9.095 1.00 31.41 H new ATOM 0 HA3 GLY A 31 9.716 -14.902 -9.735 1.00 31.41 H new ATOM 453 N ASN A 32 9.327 -13.145 -7.327 1.00 72.32 N ATOM 454 CA ASN A 32 9.759 -12.729 -5.998 1.00 15.31 C ATOM 455 C ASN A 32 9.004 -13.495 -4.916 1.00 22.32 C ATOM 456 O ASN A 32 9.426 -13.537 -3.761 1.00 43.00 O ATOM 457 CB ASN A 32 9.543 -11.225 -5.817 1.00 44.31 C ATOM 458 CG ASN A 32 8.319 -10.912 -4.978 1.00 61.43 C ATOM 459 OD1 ASN A 32 7.252 -10.605 -5.509 1.00 14.23 O ATOM 460 ND2 ASN A 32 8.469 -10.990 -3.661 1.00 61.12 N ATOM 0 H ASN A 32 9.039 -12.379 -7.936 1.00 72.32 H new ATOM 0 HA ASN A 32 10.822 -12.952 -5.902 1.00 15.31 H new ATOM 0 HB2 ASN A 32 10.424 -10.789 -5.346 1.00 44.31 H new ATOM 0 HB3 ASN A 32 9.439 -10.756 -6.795 1.00 44.31 H new ATOM 0 HD21 ASN A 32 7.680 -10.791 -3.045 1.00 61.12 H new ATOM 0 HD22 ASN A 32 9.373 -11.249 -3.265 1.00 61.12 H new ATOM 467 N GLY A 33 7.885 -14.102 -5.299 1.00 14.10 N ATOM 468 CA GLY A 33 7.089 -14.859 -4.350 1.00 64.44 C ATOM 469 C GLY A 33 6.023 -14.014 -3.682 1.00 61.13 C ATOM 470 O GLY A 33 5.699 -14.222 -2.513 1.00 12.11 O ATOM 0 H GLY A 33 7.515 -14.083 -6.249 1.00 14.10 H new ATOM 0 HA2 GLY A 33 6.616 -15.696 -4.864 1.00 64.44 H new ATOM 0 HA3 GLY A 33 7.743 -15.282 -3.588 1.00 64.44 H new ATOM 474 N TYR A 34 5.478 -13.057 -4.425 1.00 33.31 N ATOM 475 CA TYR A 34 4.445 -12.175 -3.896 1.00 52.40 C ATOM 476 C TYR A 34 4.068 -11.104 -4.916 1.00 24.11 C ATOM 477 O TYR A 34 4.789 -10.874 -5.888 1.00 22.45 O ATOM 478 CB TYR A 34 4.922 -11.516 -2.601 1.00 12.43 C ATOM 479 CG TYR A 34 4.108 -10.305 -2.202 1.00 63.00 C ATOM 480 CD1 TYR A 34 2.931 -10.442 -1.477 1.00 61.41 C ATOM 481 CD2 TYR A 34 4.518 -9.023 -2.550 1.00 32.54 C ATOM 482 CE1 TYR A 34 2.184 -9.339 -1.111 1.00 65.25 C ATOM 483 CE2 TYR A 34 3.778 -7.914 -2.187 1.00 22.31 C ATOM 484 CZ TYR A 34 2.612 -8.077 -1.468 1.00 62.45 C ATOM 485 OH TYR A 34 1.872 -6.976 -1.105 1.00 0.21 O ATOM 0 H TYR A 34 5.734 -12.873 -5.395 1.00 33.31 H new ATOM 0 HA TYR A 34 3.561 -12.778 -3.685 1.00 52.40 H new ATOM 0 HB2 TYR A 34 4.886 -12.249 -1.795 1.00 12.43 H new ATOM 0 HB3 TYR A 34 5.965 -11.220 -2.716 1.00 12.43 H new ATOM 0 HD1 TYR A 34 2.594 -11.428 -1.194 1.00 61.41 H new ATOM 0 HD2 TYR A 34 5.430 -8.892 -3.113 1.00 32.54 H new ATOM 0 HE1 TYR A 34 1.270 -9.464 -0.549 1.00 65.25 H new ATOM 0 HE2 TYR A 34 4.111 -6.925 -2.465 1.00 22.31 H new ATOM 0 HH TYR A 34 2.267 -6.565 -0.308 1.00 0.21 H new ATOM 495 N CYS A 35 2.934 -10.451 -4.687 1.00 21.01 N ATOM 496 CA CYS A 35 2.459 -9.404 -5.584 1.00 25.14 C ATOM 497 C CYS A 35 3.339 -8.161 -5.482 1.00 71.12 C ATOM 498 O CYS A 35 2.902 -7.116 -5.003 1.00 54.34 O ATOM 499 CB CYS A 35 1.009 -9.044 -5.258 1.00 53.30 C ATOM 500 SG CYS A 35 -0.215 -9.814 -6.366 1.00 34.25 S ATOM 0 H CYS A 35 2.326 -10.628 -3.887 1.00 21.01 H new ATOM 0 HA CYS A 35 2.511 -9.782 -6.605 1.00 25.14 H new ATOM 0 HB2 CYS A 35 0.793 -9.343 -4.232 1.00 53.30 H new ATOM 0 HB3 CYS A 35 0.895 -7.961 -5.305 1.00 53.30 H new ATOM 0 HG CYS A 35 -0.204 -9.205 -7.514 1.00 34.25 H new ATOM 505 N GLY A 36 4.582 -8.284 -5.937 1.00 43.22 N ATOM 506 CA GLY A 36 5.504 -7.164 -5.889 1.00 53.41 C ATOM 507 C GLY A 36 5.316 -6.209 -7.051 1.00 45.42 C ATOM 508 O GLY A 36 4.612 -6.520 -8.011 1.00 50.45 O ATOM 0 H GLY A 36 4.967 -9.139 -6.338 1.00 43.22 H new ATOM 0 HA2 GLY A 36 5.366 -6.624 -4.952 1.00 53.41 H new ATOM 0 HA3 GLY A 36 6.527 -7.539 -5.893 1.00 53.41 H new