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 -96:sc= -24.3! USER MOD Set 1.2: A 35 CYS SG : rot -90:sc= -22.4! USER MOD Set 2.1: A 5 ASN : amide:sc= -1.51 X(o=-1.8,f=-1.4) USER MOD Set 2.2: A 8 THR OG1 : rot -150:sc= -0.301 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -5.07! C(o=-5.1!,f=-11!) USER MOD Single : A 34 TYR OH : rot 70:sc= 0.421 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.266 -0.977 -2.665 1.00 32.41 N ATOM 9 CA CYS A 2 -1.535 -0.459 -3.815 1.00 24.24 C ATOM 10 C CYS A 2 -2.469 0.285 -4.764 1.00 35.31 C ATOM 11 O CYS A 2 -2.340 0.184 -5.984 1.00 44.33 O ATOM 12 CB CYS A 2 -0.837 -1.600 -4.558 1.00 41.10 C ATOM 13 SG CYS A 2 0.259 -2.610 -3.510 1.00 41.43 S ATOM 0 HA CYS A 2 -0.784 0.242 -3.451 1.00 24.24 H new ATOM 0 HB2 CYS A 2 -1.594 -2.246 -5.002 1.00 41.10 H new ATOM 0 HB3 CYS A 2 -0.253 -1.182 -5.378 1.00 41.10 H new ATOM 18 N ILE A 3 -3.411 1.030 -4.195 1.00 5.41 N ATOM 19 CA ILE A 3 -4.366 1.792 -4.990 1.00 62.10 C ATOM 20 C ILE A 3 -5.266 0.867 -5.802 1.00 34.03 C ATOM 21 O ILE A 3 -4.805 0.171 -6.708 1.00 13.24 O ATOM 22 CB ILE A 3 -3.652 2.765 -5.947 1.00 73.02 C ATOM 23 CG1 ILE A 3 -2.580 3.558 -5.197 1.00 51.12 C ATOM 24 CG2 ILE A 3 -4.659 3.705 -6.594 1.00 63.10 C ATOM 25 CD1 ILE A 3 -1.806 4.511 -6.080 1.00 44.50 C ATOM 0 H ILE A 3 -3.533 1.122 -3.187 1.00 5.41 H new ATOM 0 HA ILE A 3 -4.974 2.365 -4.290 1.00 62.10 H new ATOM 0 HB ILE A 3 -3.166 2.187 -6.733 1.00 73.02 H new ATOM 0 HG12 ILE A 3 -3.053 4.123 -4.393 1.00 51.12 H new ATOM 0 HG13 ILE A 3 -1.884 2.861 -4.730 1.00 51.12 H new ATOM 0 HG21 ILE A 3 -4.140 4.387 -7.268 1.00 63.10 H new ATOM 0 HG22 ILE A 3 -5.389 3.124 -7.158 1.00 63.10 H new ATOM 0 HG23 ILE A 3 -5.170 4.278 -5.821 1.00 63.10 H new ATOM 0 HD11 ILE A 3 -1.063 5.039 -5.482 1.00 44.50 H new ATOM 0 HD12 ILE A 3 -1.304 3.950 -6.869 1.00 44.50 H new ATOM 0 HD13 ILE A 3 -2.491 5.231 -6.527 1.00 44.50 H new ATOM 37 N LEU A 4 -6.553 0.865 -5.472 1.00 53.25 N ATOM 38 CA LEU A 4 -7.521 0.027 -6.172 1.00 61.02 C ATOM 39 C LEU A 4 -7.247 -1.451 -5.915 1.00 61.44 C ATOM 40 O LEU A 4 -6.509 -2.095 -6.661 1.00 13.52 O ATOM 41 CB LEU A 4 -7.480 0.312 -7.675 1.00 25.44 C ATOM 42 CG LEU A 4 -8.763 0.013 -8.450 1.00 31.31 C ATOM 43 CD1 LEU A 4 -9.219 1.241 -9.222 1.00 1.33 C ATOM 44 CD2 LEU A 4 -8.556 -1.164 -9.392 1.00 25.43 C ATOM 0 H LEU A 4 -6.950 1.434 -4.724 1.00 53.25 H new ATOM 0 HA LEU A 4 -8.514 0.265 -5.791 1.00 61.02 H new ATOM 0 HB2 LEU A 4 -7.229 1.363 -7.818 1.00 25.44 H new ATOM 0 HB3 LEU A 4 -6.670 -0.272 -8.113 1.00 25.44 H new ATOM 0 HG LEU A 4 -9.542 -0.252 -7.735 1.00 31.31 H new ATOM 0 HD11 LEU A 4 -10.134 1.009 -9.768 1.00 1.33 H new ATOM 0 HD12 LEU A 4 -9.409 2.058 -8.526 1.00 1.33 H new ATOM 0 HD13 LEU A 4 -8.442 1.537 -9.926 1.00 1.33 H new ATOM 0 HD21 LEU A 4 -9.480 -1.362 -9.935 1.00 25.43 H new ATOM 0 HD22 LEU A 4 -7.762 -0.928 -10.101 1.00 25.43 H new ATOM 0 HD23 LEU A 4 -8.277 -2.046 -8.816 1.00 25.43 H new ATOM 56 N ASN A 5 -7.848 -1.984 -4.856 1.00 70.14 N ATOM 57 CA ASN A 5 -7.670 -3.388 -4.502 1.00 50.42 C ATOM 58 C ASN A 5 -8.473 -3.740 -3.254 1.00 12.43 C ATOM 59 O ASN A 5 -9.164 -2.893 -2.688 1.00 61.20 O ATOM 60 CB ASN A 5 -6.189 -3.693 -4.272 1.00 64.22 C ATOM 61 CG ASN A 5 -5.537 -2.710 -3.319 1.00 64.21 C ATOM 62 OD1 ASN A 5 -5.514 -2.925 -2.107 1.00 74.32 O ATOM 63 ND2 ASN A 5 -5.002 -1.624 -3.864 1.00 50.33 N ATOM 0 H ASN A 5 -8.462 -1.465 -4.228 1.00 70.14 H new ATOM 0 HA ASN A 5 -8.035 -3.995 -5.330 1.00 50.42 H new ATOM 0 HB2 ASN A 5 -6.086 -4.703 -3.874 1.00 64.22 H new ATOM 0 HB3 ASN A 5 -5.664 -3.672 -5.227 1.00 64.22 H new ATOM 0 HD21 ASN A 5 -4.549 -0.927 -3.273 1.00 50.33 H new ATOM 0 HD22 ASN A 5 -5.044 -1.487 -4.874 1.00 50.33 H new ATOM 70 N GLY A 6 -8.376 -4.996 -2.829 1.00 13.22 N ATOM 71 CA GLY A 6 -9.098 -5.438 -1.650 1.00 12.00 C ATOM 72 C GLY A 6 -8.199 -6.129 -0.645 1.00 4.05 C ATOM 73 O GLY A 6 -8.416 -6.031 0.563 1.00 0.22 O ATOM 0 H GLY A 6 -7.810 -5.715 -3.280 1.00 13.22 H new ATOM 0 HA2 GLY A 6 -9.575 -4.580 -1.177 1.00 12.00 H new ATOM 0 HA3 GLY A 6 -9.894 -6.120 -1.950 1.00 12.00 H new ATOM 77 N ARG A 7 -7.186 -6.831 -1.143 1.00 75.31 N ATOM 78 CA ARG A 7 -6.253 -7.544 -0.280 1.00 24.13 C ATOM 79 C ARG A 7 -4.960 -6.752 -0.106 1.00 61.21 C ATOM 80 O ARG A 7 -4.822 -5.965 0.831 1.00 63.00 O ATOM 81 CB ARG A 7 -5.943 -8.926 -0.858 1.00 41.14 C ATOM 82 CG ARG A 7 -7.109 -9.897 -0.773 1.00 23.45 C ATOM 83 CD ARG A 7 -6.961 -11.034 -1.772 1.00 33.22 C ATOM 84 NE ARG A 7 -8.089 -11.099 -2.697 1.00 71.13 N ATOM 85 CZ ARG A 7 -8.220 -12.034 -3.632 1.00 33.35 C ATOM 86 NH1 ARG A 7 -7.299 -12.978 -3.763 1.00 62.41 N ATOM 87 NH2 ARG A 7 -9.275 -12.027 -4.436 1.00 53.53 N ATOM 0 H ARG A 7 -6.991 -6.921 -2.140 1.00 75.31 H new ATOM 0 HA ARG A 7 -6.721 -7.664 0.697 1.00 24.13 H new ATOM 0 HB2 ARG A 7 -5.648 -8.816 -1.902 1.00 41.14 H new ATOM 0 HB3 ARG A 7 -5.089 -9.349 -0.328 1.00 41.14 H new ATOM 0 HG2 ARG A 7 -7.172 -10.304 0.236 1.00 23.45 H new ATOM 0 HG3 ARG A 7 -8.042 -9.365 -0.961 1.00 23.45 H new ATOM 0 HD2 ARG A 7 -6.037 -10.904 -2.335 1.00 33.22 H new ATOM 0 HD3 ARG A 7 -6.877 -11.979 -1.236 1.00 33.22 H new ATOM 0 HE ARG A 7 -8.816 -10.388 -2.621 1.00 71.13 H new ATOM 0 HH11 ARG A 7 -6.487 -12.988 -3.145 1.00 62.41 H new ATOM 0 HH12 ARG A 7 -7.402 -13.695 -4.481 1.00 62.41 H new ATOM 0 HH21 ARG A 7 -9.987 -11.303 -4.337 1.00 53.53 H new ATOM 0 HH22 ARG A 7 -9.374 -12.745 -5.153 1.00 53.53 H new ATOM 101 N THR A 8 -4.014 -6.966 -1.016 1.00 31.15 N ATOM 102 CA THR A 8 -2.732 -6.274 -0.962 1.00 73.55 C ATOM 103 C THR A 8 -2.066 -6.454 0.397 1.00 74.31 C ATOM 104 O THR A 8 -2.417 -5.779 1.365 1.00 75.51 O ATOM 105 CB THR A 8 -2.894 -4.769 -1.247 1.00 60.32 C ATOM 106 OG1 THR A 8 -3.374 -4.572 -2.582 1.00 5.01 O ATOM 107 CG2 THR A 8 -1.572 -4.039 -1.065 1.00 31.03 C ATOM 0 H THR A 8 -4.112 -7.613 -1.799 1.00 31.15 H new ATOM 0 HA THR A 8 -2.101 -6.717 -1.733 1.00 73.55 H new ATOM 0 HB THR A 8 -3.616 -4.363 -0.538 1.00 60.32 H new ATOM 0 HG1 THR A 8 -3.042 -3.717 -2.926 1.00 5.01 H new ATOM 0 HG21 THR A 8 -1.711 -2.978 -1.272 1.00 31.03 H new ATOM 0 HG22 THR A 8 -1.224 -4.167 -0.040 1.00 31.03 H new ATOM 0 HG23 THR A 8 -0.832 -4.449 -1.753 1.00 31.03 H new ATOM 115 N ASP A 9 -1.104 -7.367 0.463 1.00 64.35 N ATOM 116 CA ASP A 9 -0.387 -7.634 1.704 1.00 23.50 C ATOM 117 C ASP A 9 -1.341 -8.125 2.788 1.00 33.20 C ATOM 118 O ASP A 9 -1.738 -7.365 3.672 1.00 4.41 O ATOM 119 CB ASP A 9 0.340 -6.376 2.179 1.00 4.52 C ATOM 120 CG ASP A 9 1.427 -6.682 3.191 1.00 11.42 C ATOM 121 OD1 ASP A 9 1.105 -6.792 4.393 1.00 12.50 O ATOM 122 OD2 ASP A 9 2.599 -6.812 2.781 1.00 20.14 O ATOM 0 H ASP A 9 -0.802 -7.935 -0.329 1.00 64.35 H new ATOM 0 HA ASP A 9 0.347 -8.416 1.509 1.00 23.50 H new ATOM 0 HB2 ASP A 9 0.780 -5.868 1.321 1.00 4.52 H new ATOM 0 HB3 ASP A 9 -0.381 -5.689 2.621 1.00 4.52 H new ATOM 127 N LEU A 10 -1.708 -9.400 2.713 1.00 1.13 N ATOM 128 CA LEU A 10 -2.617 -9.993 3.688 1.00 54.23 C ATOM 129 C LEU A 10 -2.081 -11.329 4.190 1.00 31.34 C ATOM 130 O LEU A 10 -0.947 -11.705 3.896 1.00 73.22 O ATOM 131 CB LEU A 10 -4.003 -10.186 3.069 1.00 31.43 C ATOM 132 CG LEU A 10 -5.190 -9.757 3.933 1.00 25.22 C ATOM 133 CD1 LEU A 10 -5.676 -8.376 3.524 1.00 43.41 C ATOM 134 CD2 LEU A 10 -6.318 -10.773 3.832 1.00 21.23 C ATOM 0 H LEU A 10 -1.390 -10.043 1.987 1.00 1.13 H new ATOM 0 HA LEU A 10 -2.696 -9.313 4.536 1.00 54.23 H new ATOM 0 HB2 LEU A 10 -4.041 -9.630 2.132 1.00 31.43 H new ATOM 0 HB3 LEU A 10 -4.124 -11.240 2.819 1.00 31.43 H new ATOM 0 HG LEU A 10 -4.861 -9.711 4.971 1.00 25.22 H new ATOM 0 HD11 LEU A 10 -6.521 -8.088 4.150 1.00 43.41 H new ATOM 0 HD12 LEU A 10 -4.869 -7.654 3.649 1.00 43.41 H new ATOM 0 HD13 LEU A 10 -5.988 -8.394 2.480 1.00 43.41 H new ATOM 0 HD21 LEU A 10 -7.154 -10.451 4.453 1.00 21.23 H new ATOM 0 HD22 LEU A 10 -6.645 -10.851 2.795 1.00 21.23 H new ATOM 0 HD23 LEU A 10 -5.964 -11.745 4.175 1.00 21.23 H new ATOM 146 N GLY A 11 -2.906 -12.044 4.950 1.00 63.31 N ATOM 147 CA GLY A 11 -2.497 -13.332 5.479 1.00 32.25 C ATOM 148 C GLY A 11 -1.863 -14.218 4.425 1.00 33.03 C ATOM 149 O GLY A 11 -0.639 -14.280 4.309 1.00 42.52 O ATOM 0 H GLY A 11 -3.849 -11.754 5.208 1.00 63.31 H new ATOM 0 HA2 GLY A 11 -1.789 -13.178 6.293 1.00 32.25 H new ATOM 0 HA3 GLY A 11 -3.364 -13.839 5.902 1.00 32.25 H new ATOM 153 N THR A 12 -2.698 -14.909 3.655 1.00 50.43 N ATOM 154 CA THR A 12 -2.212 -15.798 2.607 1.00 55.30 C ATOM 155 C THR A 12 -1.426 -15.027 1.553 1.00 73.14 C ATOM 156 O THR A 12 -0.385 -15.486 1.081 1.00 71.10 O ATOM 157 CB THR A 12 -3.372 -16.545 1.922 1.00 54.20 C ATOM 158 OG1 THR A 12 -4.277 -17.054 2.908 1.00 32.20 O ATOM 159 CG2 THR A 12 -2.849 -17.689 1.067 1.00 31.11 C ATOM 0 H THR A 12 -3.714 -14.870 3.738 1.00 50.43 H new ATOM 0 HA THR A 12 -1.555 -16.524 3.087 1.00 55.30 H new ATOM 0 HB THR A 12 -3.897 -15.841 1.276 1.00 54.20 H new ATOM 0 HG1 THR A 12 -5.012 -17.526 2.464 1.00 32.20 H new ATOM 0 HG21 THR A 12 -3.686 -18.202 0.593 1.00 31.11 H new ATOM 0 HG22 THR A 12 -2.184 -17.295 0.299 1.00 31.11 H new ATOM 0 HG23 THR A 12 -2.302 -18.392 1.695 1.00 31.11 H new ATOM 167 N LEU A 13 -1.930 -13.853 1.187 1.00 63.54 N ATOM 168 CA LEU A 13 -1.273 -13.018 0.187 1.00 14.43 C ATOM 169 C LEU A 13 0.123 -12.613 0.648 1.00 1.43 C ATOM 170 O LEU A 13 0.947 -12.166 -0.151 1.00 2.12 O ATOM 171 CB LEU A 13 -2.112 -11.770 -0.093 1.00 13.51 C ATOM 172 CG LEU A 13 -2.033 -11.213 -1.515 1.00 10.32 C ATOM 173 CD1 LEU A 13 -3.092 -10.142 -1.728 1.00 45.15 C ATOM 174 CD2 LEU A 13 -0.644 -10.656 -1.793 1.00 14.33 C ATOM 0 H LEU A 13 -2.790 -13.458 1.567 1.00 63.54 H new ATOM 0 HA LEU A 13 -1.178 -13.599 -0.731 1.00 14.43 H new ATOM 0 HB2 LEU A 13 -3.154 -12.000 0.128 1.00 13.51 H new ATOM 0 HB3 LEU A 13 -1.805 -10.987 0.600 1.00 13.51 H new ATOM 0 HG LEU A 13 -2.223 -12.027 -2.215 1.00 10.32 H new ATOM 0 HD11 LEU A 13 -3.021 -9.757 -2.745 1.00 45.15 H new ATOM 0 HD12 LEU A 13 -4.081 -10.572 -1.571 1.00 45.15 H new ATOM 0 HD13 LEU A 13 -2.934 -9.328 -1.020 1.00 45.15 H new ATOM 0 HD21 LEU A 13 -0.606 -10.264 -2.809 1.00 14.33 H new ATOM 0 HD22 LEU A 13 -0.425 -9.855 -1.087 1.00 14.33 H new ATOM 0 HD23 LEU A 13 0.095 -11.449 -1.682 1.00 14.33 H new ATOM 186 N LEU A 14 0.383 -12.773 1.941 1.00 64.30 N ATOM 187 CA LEU A 14 1.682 -12.427 2.509 1.00 54.31 C ATOM 188 C LEU A 14 2.816 -12.951 1.634 1.00 20.14 C ATOM 189 O LEU A 14 3.902 -12.373 1.596 1.00 44.01 O ATOM 190 CB LEU A 14 1.809 -12.994 3.924 1.00 42.22 C ATOM 191 CG LEU A 14 3.172 -12.822 4.595 1.00 1.25 C ATOM 192 CD1 LEU A 14 3.459 -11.350 4.851 1.00 23.53 C ATOM 193 CD2 LEU A 14 3.230 -13.612 5.895 1.00 71.13 C ATOM 0 H LEU A 14 -0.288 -13.140 2.616 1.00 64.30 H new ATOM 0 HA LEU A 14 1.755 -11.340 2.552 1.00 54.31 H new ATOM 0 HB2 LEU A 14 1.054 -12.521 4.553 1.00 42.22 H new ATOM 0 HB3 LEU A 14 1.574 -14.058 3.890 1.00 42.22 H new ATOM 0 HG LEU A 14 3.938 -13.209 3.923 1.00 1.25 H new ATOM 0 HD11 LEU A 14 4.433 -11.247 5.329 1.00 23.53 H new ATOM 0 HD12 LEU A 14 3.460 -10.810 3.904 1.00 23.53 H new ATOM 0 HD13 LEU A 14 2.689 -10.937 5.503 1.00 23.53 H new ATOM 0 HD21 LEU A 14 4.207 -13.478 6.359 1.00 71.13 H new ATOM 0 HD22 LEU A 14 2.455 -13.255 6.573 1.00 71.13 H new ATOM 0 HD23 LEU A 14 3.070 -14.670 5.686 1.00 71.13 H new ATOM 205 N PHE A 15 2.556 -14.049 0.932 1.00 53.42 N ATOM 206 CA PHE A 15 3.554 -14.651 0.056 1.00 4.42 C ATOM 207 C PHE A 15 2.908 -15.646 -0.903 1.00 31.25 C ATOM 208 O PHE A 15 1.692 -15.837 -0.889 1.00 32.32 O ATOM 209 CB PHE A 15 4.634 -15.350 0.884 1.00 22.32 C ATOM 210 CG PHE A 15 5.773 -14.450 1.268 1.00 43.43 C ATOM 211 CD1 PHE A 15 6.584 -13.884 0.296 1.00 14.24 C ATOM 212 CD2 PHE A 15 6.034 -14.168 2.599 1.00 35.21 C ATOM 213 CE1 PHE A 15 7.633 -13.055 0.647 1.00 71.33 C ATOM 214 CE2 PHE A 15 7.081 -13.340 2.955 1.00 23.04 C ATOM 215 CZ PHE A 15 7.881 -12.782 1.978 1.00 63.13 C ATOM 0 H PHE A 15 1.662 -14.540 0.953 1.00 53.42 H new ATOM 0 HA PHE A 15 4.013 -13.855 -0.531 1.00 4.42 H new ATOM 0 HB2 PHE A 15 4.181 -15.755 1.789 1.00 22.32 H new ATOM 0 HB3 PHE A 15 5.025 -16.195 0.317 1.00 22.32 H new ATOM 0 HD1 PHE A 15 6.394 -14.093 -0.746 1.00 14.24 H new ATOM 0 HD2 PHE A 15 5.411 -14.601 3.368 1.00 35.21 H new ATOM 0 HE1 PHE A 15 8.258 -12.621 -0.119 1.00 71.33 H new ATOM 0 HE2 PHE A 15 7.273 -13.129 3.997 1.00 23.04 H new ATOM 0 HZ PHE A 15 8.699 -12.133 2.254 1.00 63.13 H new ATOM 225 N ARG A 16 3.730 -16.277 -1.734 1.00 64.22 N ATOM 226 CA ARG A 16 3.240 -17.252 -2.701 1.00 54.42 C ATOM 227 C ARG A 16 2.080 -16.678 -3.510 1.00 33.20 C ATOM 228 O ARG A 16 1.248 -17.420 -4.035 1.00 3.41 O ATOM 229 CB ARG A 16 2.795 -18.530 -1.988 1.00 63.12 C ATOM 230 CG ARG A 16 2.500 -19.683 -2.933 1.00 75.23 C ATOM 231 CD ARG A 16 1.165 -20.339 -2.612 1.00 45.41 C ATOM 232 NE ARG A 16 1.033 -21.649 -3.243 1.00 43.25 N ATOM 233 CZ ARG A 16 0.194 -22.587 -2.820 1.00 23.53 C ATOM 234 NH1 ARG A 16 -0.583 -22.362 -1.770 1.00 11.53 N ATOM 235 NH2 ARG A 16 0.131 -23.755 -3.447 1.00 64.01 N ATOM 0 H ARG A 16 4.739 -16.131 -1.757 1.00 64.22 H new ATOM 0 HA ARG A 16 4.055 -17.491 -3.384 1.00 54.42 H new ATOM 0 HB2 ARG A 16 3.573 -18.835 -1.288 1.00 63.12 H new ATOM 0 HB3 ARG A 16 1.903 -18.316 -1.400 1.00 63.12 H new ATOM 0 HG2 ARG A 16 2.490 -19.319 -3.961 1.00 75.23 H new ATOM 0 HG3 ARG A 16 3.297 -20.424 -2.865 1.00 75.23 H new ATOM 0 HD2 ARG A 16 1.064 -20.445 -1.532 1.00 45.41 H new ATOM 0 HD3 ARG A 16 0.354 -19.692 -2.946 1.00 45.41 H new ATOM 0 HE ARG A 16 1.617 -21.855 -4.053 1.00 43.25 H new ATOM 0 HH11 ARG A 16 -0.537 -21.466 -1.284 1.00 11.53 H new ATOM 0 HH12 ARG A 16 -1.227 -23.085 -1.448 1.00 11.53 H new ATOM 0 HH21 ARG A 16 0.728 -23.933 -4.255 1.00 64.01 H new ATOM 0 HH22 ARG A 16 -0.514 -24.475 -3.121 1.00 64.01 H new ATOM 249 N CYS A 17 2.030 -15.354 -3.606 1.00 13.21 N ATOM 250 CA CYS A 17 0.972 -14.680 -4.349 1.00 41.22 C ATOM 251 C CYS A 17 0.179 -15.676 -5.191 1.00 1.42 C ATOM 252 O CYS A 17 0.658 -16.156 -6.218 1.00 43.32 O ATOM 253 CB CYS A 17 1.565 -13.593 -5.249 1.00 30.43 C ATOM 254 SG CYS A 17 2.929 -14.169 -6.310 1.00 21.32 S ATOM 0 H CYS A 17 2.710 -14.726 -3.178 1.00 13.21 H new ATOM 0 HA CYS A 17 0.295 -14.218 -3.630 1.00 41.22 H new ATOM 0 HB2 CYS A 17 0.774 -13.187 -5.880 1.00 30.43 H new ATOM 0 HB3 CYS A 17 1.925 -12.775 -4.624 1.00 30.43 H new ATOM 259 N ARG A 18 -1.036 -15.981 -4.748 1.00 10.35 N ATOM 260 CA ARG A 18 -1.895 -16.920 -5.459 1.00 13.53 C ATOM 261 C ARG A 18 -2.007 -16.544 -6.934 1.00 32.25 C ATOM 262 O ARG A 18 -2.284 -17.393 -7.781 1.00 63.20 O ATOM 263 CB ARG A 18 -3.286 -16.953 -4.823 1.00 53.10 C ATOM 264 CG ARG A 18 -3.322 -16.404 -3.406 1.00 23.30 C ATOM 265 CD ARG A 18 -2.405 -17.190 -2.482 1.00 5.55 C ATOM 266 NE ARG A 18 -2.036 -18.485 -3.047 1.00 41.40 N ATOM 267 CZ ARG A 18 -2.797 -19.570 -2.956 1.00 4.31 C ATOM 268 NH1 ARG A 18 -3.962 -19.516 -2.326 1.00 3.55 N ATOM 269 NH2 ARG A 18 -2.392 -20.712 -3.497 1.00 34.15 N ATOM 0 H ARG A 18 -1.448 -15.592 -3.900 1.00 10.35 H new ATOM 0 HA ARG A 18 -1.446 -17.911 -5.387 1.00 13.53 H new ATOM 0 HB2 ARG A 18 -3.974 -16.378 -5.444 1.00 53.10 H new ATOM 0 HB3 ARG A 18 -3.648 -17.981 -4.814 1.00 53.10 H new ATOM 0 HG2 ARG A 18 -3.022 -15.356 -3.413 1.00 23.30 H new ATOM 0 HG3 ARG A 18 -4.343 -16.441 -3.026 1.00 23.30 H new ATOM 0 HD2 ARG A 18 -1.503 -16.610 -2.287 1.00 5.55 H new ATOM 0 HD3 ARG A 18 -2.900 -17.341 -1.523 1.00 5.55 H new ATOM 0 HE ARG A 18 -1.145 -18.561 -3.538 1.00 41.40 H new ATOM 0 HH11 ARG A 18 -4.276 -18.640 -1.909 1.00 3.55 H new ATOM 0 HH12 ARG A 18 -4.544 -20.351 -2.258 1.00 3.55 H new ATOM 0 HH21 ARG A 18 -1.496 -20.757 -3.983 1.00 34.15 H new ATOM 0 HH22 ARG A 18 -2.976 -21.545 -3.427 1.00 34.15 H new ATOM 283 N ARG A 19 -1.791 -15.267 -7.232 1.00 21.31 N ATOM 284 CA ARG A 19 -1.869 -14.779 -8.603 1.00 72.35 C ATOM 285 C ARG A 19 -1.908 -13.254 -8.637 1.00 25.34 C ATOM 286 O ARG A 19 -2.233 -12.610 -7.639 1.00 45.33 O ATOM 287 CB ARG A 19 -3.108 -15.346 -9.299 1.00 60.52 C ATOM 288 CG ARG A 19 -3.256 -14.895 -10.743 1.00 11.21 C ATOM 289 CD ARG A 19 -4.055 -15.897 -11.561 1.00 61.30 C ATOM 290 NE ARG A 19 -5.488 -15.802 -11.295 1.00 61.45 N ATOM 291 CZ ARG A 19 -6.417 -16.343 -12.076 1.00 12.22 C ATOM 292 NH1 ARG A 19 -6.066 -17.013 -13.164 1.00 63.32 N ATOM 293 NH2 ARG A 19 -7.701 -16.213 -11.767 1.00 73.54 N ATOM 0 H ARG A 19 -1.561 -14.552 -6.542 1.00 21.31 H new ATOM 0 HA ARG A 19 -0.977 -15.114 -9.132 1.00 72.35 H new ATOM 0 HB2 ARG A 19 -3.064 -16.435 -9.270 1.00 60.52 H new ATOM 0 HB3 ARG A 19 -3.996 -15.048 -8.741 1.00 60.52 H new ATOM 0 HG2 ARG A 19 -3.749 -13.924 -10.773 1.00 11.21 H new ATOM 0 HG3 ARG A 19 -2.269 -14.765 -11.188 1.00 11.21 H new ATOM 0 HD2 ARG A 19 -3.871 -15.727 -12.622 1.00 61.30 H new ATOM 0 HD3 ARG A 19 -3.710 -16.906 -11.335 1.00 61.30 H new ATOM 0 HE ARG A 19 -5.792 -15.293 -10.465 1.00 61.45 H new ATOM 0 HH11 ARG A 19 -5.080 -17.115 -13.404 1.00 63.32 H new ATOM 0 HH12 ARG A 19 -6.782 -17.427 -13.761 1.00 63.32 H new ATOM 0 HH21 ARG A 19 -7.975 -15.698 -10.930 1.00 73.54 H new ATOM 0 HH22 ARG A 19 -8.414 -16.628 -12.366 1.00 73.54 H new ATOM 307 N ASP A 20 -1.573 -12.684 -9.789 1.00 31.30 N ATOM 308 CA ASP A 20 -1.570 -11.235 -9.953 1.00 23.24 C ATOM 309 C ASP A 20 -2.865 -10.626 -9.426 1.00 12.21 C ATOM 310 O ASP A 20 -2.883 -9.485 -8.963 1.00 31.41 O ATOM 311 CB ASP A 20 -1.380 -10.867 -11.425 1.00 71.30 C ATOM 312 CG ASP A 20 -0.215 -11.600 -12.059 1.00 64.35 C ATOM 313 OD1 ASP A 20 0.932 -11.123 -11.923 1.00 72.52 O ATOM 314 OD2 ASP A 20 -0.449 -12.651 -12.692 1.00 24.44 O ATOM 0 H ASP A 20 -1.300 -13.203 -10.623 1.00 31.30 H new ATOM 0 HA ASP A 20 -0.738 -10.831 -9.376 1.00 23.24 H new ATOM 0 HB2 ASP A 20 -2.293 -11.097 -11.975 1.00 71.30 H new ATOM 0 HB3 ASP A 20 -1.219 -9.792 -11.510 1.00 71.30 H new ATOM 319 N SER A 21 -3.948 -11.393 -9.501 1.00 62.41 N ATOM 320 CA SER A 21 -5.249 -10.927 -9.037 1.00 31.34 C ATOM 321 C SER A 21 -5.189 -10.527 -7.566 1.00 12.33 C ATOM 322 O SER A 21 -5.925 -9.646 -7.120 1.00 51.24 O ATOM 323 CB SER A 21 -6.306 -12.015 -9.238 1.00 23.30 C ATOM 324 OG SER A 21 -6.389 -12.400 -10.599 1.00 41.44 O ATOM 0 H SER A 21 -3.950 -12.340 -9.879 1.00 62.41 H new ATOM 0 HA SER A 21 -5.524 -10.051 -9.624 1.00 31.34 H new ATOM 0 HB2 SER A 21 -6.060 -12.883 -8.626 1.00 23.30 H new ATOM 0 HB3 SER A 21 -7.276 -11.651 -8.900 1.00 23.30 H new ATOM 0 HG SER A 21 -7.070 -13.097 -10.701 1.00 41.44 H new ATOM 330 N ASP A 22 -4.308 -11.180 -6.817 1.00 21.03 N ATOM 331 CA ASP A 22 -4.150 -10.892 -5.396 1.00 22.52 C ATOM 332 C ASP A 22 -3.965 -9.396 -5.161 1.00 73.43 C ATOM 333 O ASP A 22 -4.320 -8.874 -4.104 1.00 24.42 O ATOM 334 CB ASP A 22 -2.956 -11.661 -4.828 1.00 20.43 C ATOM 335 CG ASP A 22 -3.321 -13.074 -4.414 1.00 44.34 C ATOM 336 OD1 ASP A 22 -3.835 -13.249 -3.290 1.00 34.10 O ATOM 337 OD2 ASP A 22 -3.092 -14.004 -5.216 1.00 1.43 O ATOM 0 H ASP A 22 -3.692 -11.912 -7.170 1.00 21.03 H new ATOM 0 HA ASP A 22 -5.057 -11.212 -4.883 1.00 22.52 H new ATOM 0 HB2 ASP A 22 -2.163 -11.698 -5.575 1.00 20.43 H new ATOM 0 HB3 ASP A 22 -2.558 -11.124 -3.967 1.00 20.43 H new ATOM 342 N CYS A 23 -3.407 -8.712 -6.154 1.00 55.41 N ATOM 343 CA CYS A 23 -3.174 -7.276 -6.057 1.00 2.14 C ATOM 344 C CYS A 23 -3.475 -6.584 -7.383 1.00 61.42 C ATOM 345 O CYS A 23 -2.613 -6.451 -8.252 1.00 60.21 O ATOM 346 CB CYS A 23 -1.727 -7.000 -5.642 1.00 60.53 C ATOM 347 SG CYS A 23 -0.612 -8.427 -5.842 1.00 30.33 S ATOM 0 H CYS A 23 -3.108 -9.129 -7.035 1.00 55.41 H new ATOM 0 HA CYS A 23 -3.846 -6.875 -5.298 1.00 2.14 H new ATOM 0 HB2 CYS A 23 -1.344 -6.167 -6.232 1.00 60.53 H new ATOM 0 HB3 CYS A 23 -1.713 -6.685 -4.599 1.00 60.53 H new ATOM 0 HG CYS A 23 -0.508 -9.058 -4.710 1.00 30.33 H new ATOM 352 N PRO A 24 -4.728 -6.133 -7.544 1.00 62.10 N ATOM 353 CA PRO A 24 -5.172 -5.447 -8.761 1.00 21.00 C ATOM 354 C PRO A 24 -4.550 -4.062 -8.906 1.00 30.34 C ATOM 355 O PRO A 24 -4.415 -3.544 -10.013 1.00 71.43 O ATOM 356 CB PRO A 24 -6.687 -5.336 -8.573 1.00 1.24 C ATOM 357 CG PRO A 24 -6.888 -5.367 -7.097 1.00 14.01 C ATOM 358 CD PRO A 24 -5.807 -6.257 -6.550 1.00 30.20 C ATOM 0 HA PRO A 24 -4.879 -5.985 -9.662 1.00 21.00 H new ATOM 0 HB2 PRO A 24 -7.073 -4.413 -9.006 1.00 1.24 H new ATOM 0 HB3 PRO A 24 -7.208 -6.160 -9.061 1.00 1.24 H new ATOM 0 HG2 PRO A 24 -6.820 -4.365 -6.673 1.00 14.01 H new ATOM 0 HG3 PRO A 24 -7.876 -5.753 -6.846 1.00 14.01 H new ATOM 0 HD2 PRO A 24 -5.482 -5.933 -5.561 1.00 30.20 H new ATOM 0 HD3 PRO A 24 -6.147 -7.288 -6.452 1.00 30.20 H new ATOM 366 N GLY A 25 -4.172 -3.467 -7.778 1.00 70.41 N ATOM 367 CA GLY A 25 -3.568 -2.148 -7.802 1.00 14.11 C ATOM 368 C GLY A 25 -2.212 -2.143 -8.478 1.00 25.14 C ATOM 369 O GLY A 25 -2.052 -2.692 -9.567 1.00 45.24 O ATOM 0 H GLY A 25 -4.273 -3.875 -6.849 1.00 70.41 H new ATOM 0 HA2 GLY A 25 -4.232 -1.457 -8.322 1.00 14.11 H new ATOM 0 HA3 GLY A 25 -3.463 -1.781 -6.781 1.00 14.11 H new ATOM 373 N ALA A 26 -1.232 -1.521 -7.830 1.00 40.52 N ATOM 374 CA ALA A 26 0.118 -1.447 -8.375 1.00 52.23 C ATOM 375 C ALA A 26 0.844 -2.780 -8.226 1.00 13.51 C ATOM 376 O ALA A 26 1.204 -3.416 -9.216 1.00 62.33 O ATOM 377 CB ALA A 26 0.903 -0.337 -7.692 1.00 52.45 C ATOM 0 H ALA A 26 -1.348 -1.061 -6.927 1.00 40.52 H new ATOM 0 HA ALA A 26 0.042 -1.221 -9.439 1.00 52.23 H new ATOM 0 HB1 ALA A 26 1.909 -0.293 -8.109 1.00 52.45 H new ATOM 0 HB2 ALA A 26 0.401 0.617 -7.855 1.00 52.45 H new ATOM 0 HB3 ALA A 26 0.962 -0.538 -6.622 1.00 52.45 H new ATOM 383 N CYS A 27 1.056 -3.196 -6.982 1.00 61.11 N ATOM 384 CA CYS A 27 1.740 -4.453 -6.702 1.00 43.33 C ATOM 385 C CYS A 27 1.150 -5.590 -7.531 1.00 40.35 C ATOM 386 O CYS A 27 -0.002 -5.525 -7.962 1.00 1.44 O ATOM 387 CB CYS A 27 1.644 -4.790 -5.213 1.00 52.50 C ATOM 388 SG CYS A 27 -0.008 -4.518 -4.495 1.00 32.12 S ATOM 0 H CYS A 27 0.764 -2.681 -6.151 1.00 61.11 H new ATOM 0 HA CYS A 27 2.789 -4.335 -6.974 1.00 43.33 H new ATOM 0 HB2 CYS A 27 1.924 -5.833 -5.069 1.00 52.50 H new ATOM 0 HB3 CYS A 27 2.370 -4.187 -4.667 1.00 52.50 H new ATOM 393 N ILE A 28 1.947 -6.630 -7.751 1.00 42.21 N ATOM 394 CA ILE A 28 1.503 -7.781 -8.527 1.00 25.30 C ATOM 395 C ILE A 28 2.293 -9.032 -8.156 1.00 3.33 C ATOM 396 O ILE A 28 3.343 -8.950 -7.517 1.00 41.43 O ATOM 397 CB ILE A 28 1.644 -7.529 -10.040 1.00 5.03 C ATOM 398 CG1 ILE A 28 2.999 -6.888 -10.348 1.00 0.32 C ATOM 399 CG2 ILE A 28 0.509 -6.647 -10.538 1.00 2.04 C ATOM 400 CD1 ILE A 28 3.207 -6.591 -11.817 1.00 22.45 C ATOM 0 H ILE A 28 2.903 -6.699 -7.403 1.00 42.21 H new ATOM 0 HA ILE A 28 0.450 -7.934 -8.289 1.00 25.30 H new ATOM 0 HB ILE A 28 1.589 -8.486 -10.560 1.00 5.03 H new ATOM 0 HG12 ILE A 28 3.091 -5.961 -9.782 1.00 0.32 H new ATOM 0 HG13 ILE A 28 3.792 -7.551 -10.004 1.00 0.32 H new ATOM 0 HG21 ILE A 28 0.623 -6.478 -11.609 1.00 2.04 H new ATOM 0 HG22 ILE A 28 -0.445 -7.139 -10.347 1.00 2.04 H new ATOM 0 HG23 ILE A 28 0.535 -5.691 -10.015 1.00 2.04 H new ATOM 0 HD11 ILE A 28 4.188 -6.138 -11.961 1.00 22.45 H new ATOM 0 HD12 ILE A 28 3.148 -7.518 -12.388 1.00 22.45 H new ATOM 0 HD13 ILE A 28 2.435 -5.903 -12.162 1.00 22.45 H new ATOM 412 N CYS A 29 1.783 -10.189 -8.561 1.00 73.53 N ATOM 413 CA CYS A 29 2.440 -11.458 -8.273 1.00 70.53 C ATOM 414 C CYS A 29 3.562 -11.729 -9.272 1.00 11.13 C ATOM 415 O CYS A 29 3.313 -11.938 -10.459 1.00 70.20 O ATOM 416 CB CYS A 29 1.425 -12.602 -8.308 1.00 75.34 C ATOM 417 SG CYS A 29 2.175 -14.262 -8.334 1.00 33.12 S ATOM 0 H CYS A 29 0.915 -10.275 -9.090 1.00 73.53 H new ATOM 0 HA CYS A 29 2.873 -11.395 -7.275 1.00 70.53 H new ATOM 0 HB2 CYS A 29 0.774 -12.523 -7.437 1.00 75.34 H new ATOM 0 HB3 CYS A 29 0.794 -12.486 -9.189 1.00 75.34 H new ATOM 422 N ARG A 30 4.797 -11.723 -8.781 1.00 41.12 N ATOM 423 CA ARG A 30 5.957 -11.966 -9.630 1.00 23.42 C ATOM 424 C ARG A 30 6.710 -13.214 -9.177 1.00 31.12 C ATOM 425 O ARG A 30 6.271 -13.922 -8.271 1.00 50.23 O ATOM 426 CB ARG A 30 6.894 -10.757 -9.609 1.00 31.11 C ATOM 427 CG ARG A 30 6.166 -9.423 -9.601 1.00 52.14 C ATOM 428 CD ARG A 30 5.967 -8.905 -8.186 1.00 2.43 C ATOM 429 NE ARG A 30 5.533 -7.510 -8.169 1.00 62.21 N ATOM 430 CZ ARG A 30 6.311 -6.494 -8.527 1.00 75.44 C ATOM 431 NH1 ARG A 30 7.555 -6.717 -8.928 1.00 54.55 N ATOM 432 NH2 ARG A 30 5.843 -5.253 -8.485 1.00 65.13 N ATOM 0 H ARG A 30 5.020 -11.553 -7.800 1.00 41.12 H new ATOM 0 HA ARG A 30 5.603 -12.125 -10.649 1.00 23.42 H new ATOM 0 HB2 ARG A 30 7.533 -10.818 -8.728 1.00 31.11 H new ATOM 0 HB3 ARG A 30 7.548 -10.799 -10.480 1.00 31.11 H new ATOM 0 HG2 ARG A 30 6.733 -8.694 -10.180 1.00 52.14 H new ATOM 0 HG3 ARG A 30 5.197 -9.533 -10.089 1.00 52.14 H new ATOM 0 HD2 ARG A 30 5.227 -9.521 -7.675 1.00 2.43 H new ATOM 0 HD3 ARG A 30 6.900 -9.001 -7.630 1.00 2.43 H new ATOM 0 HE ARG A 30 4.581 -7.305 -7.866 1.00 62.21 H new ATOM 0 HH11 ARG A 30 7.917 -7.670 -8.962 1.00 54.55 H new ATOM 0 HH12 ARG A 30 8.150 -5.935 -9.202 1.00 54.55 H new ATOM 0 HH21 ARG A 30 4.886 -5.079 -8.178 1.00 65.13 H new ATOM 0 HH22 ARG A 30 6.440 -4.473 -8.760 1.00 65.13 H new ATOM 446 N GLY A 31 7.847 -13.478 -9.814 1.00 53.43 N ATOM 447 CA GLY A 31 8.642 -14.640 -9.464 1.00 14.14 C ATOM 448 C GLY A 31 9.111 -14.608 -8.023 1.00 3.12 C ATOM 449 O GLY A 31 9.418 -15.647 -7.440 1.00 12.12 O ATOM 0 H GLY A 31 8.232 -12.907 -10.567 1.00 53.43 H new ATOM 0 HA2 GLY A 31 8.054 -15.543 -9.632 1.00 14.14 H new ATOM 0 HA3 GLY A 31 9.508 -14.696 -10.124 1.00 14.14 H new ATOM 453 N ASN A 32 9.169 -13.411 -7.447 1.00 64.24 N ATOM 454 CA ASN A 32 9.608 -13.248 -6.066 1.00 53.20 C ATOM 455 C ASN A 32 8.759 -14.094 -5.122 1.00 72.33 C ATOM 456 O ASN A 32 9.068 -14.222 -3.939 1.00 22.45 O ATOM 457 CB ASN A 32 9.532 -11.776 -5.656 1.00 3.30 C ATOM 458 CG ASN A 32 8.701 -10.949 -6.618 1.00 62.23 C ATOM 459 OD1 ASN A 32 7.482 -10.850 -6.476 1.00 63.45 O ATOM 460 ND2 ASN A 32 9.359 -10.351 -7.605 1.00 0.14 N ATOM 0 H ASN A 32 8.918 -12.540 -7.915 1.00 64.24 H new ATOM 0 HA ASN A 32 10.642 -13.585 -5.997 1.00 53.20 H new ATOM 0 HB2 ASN A 32 9.105 -11.702 -4.656 1.00 3.30 H new ATOM 0 HB3 ASN A 32 10.540 -11.364 -5.604 1.00 3.30 H new ATOM 0 HD21 ASN A 32 8.853 -9.782 -8.284 1.00 0.14 H new ATOM 0 HD22 ASN A 32 10.370 -10.461 -7.684 1.00 0.14 H new ATOM 467 N GLY A 33 7.686 -14.671 -5.656 1.00 63.12 N ATOM 468 CA GLY A 33 6.809 -15.498 -4.848 1.00 65.53 C ATOM 469 C GLY A 33 5.889 -14.679 -3.966 1.00 2.40 C ATOM 470 O GLY A 33 5.569 -15.081 -2.847 1.00 61.23 O ATOM 0 H GLY A 33 7.409 -14.580 -6.633 1.00 63.12 H new ATOM 0 HA2 GLY A 33 6.210 -16.133 -5.501 1.00 65.53 H new ATOM 0 HA3 GLY A 33 7.411 -16.159 -4.225 1.00 65.53 H new ATOM 474 N TYR A 34 5.464 -13.525 -4.468 1.00 52.14 N ATOM 475 CA TYR A 34 4.578 -12.644 -3.716 1.00 41.04 C ATOM 476 C TYR A 34 4.238 -11.395 -4.524 1.00 33.11 C ATOM 477 O TYR A 34 4.900 -11.081 -5.513 1.00 61.34 O ATOM 478 CB TYR A 34 5.227 -12.246 -2.390 1.00 13.25 C ATOM 479 CG TYR A 34 4.590 -11.036 -1.743 1.00 71.41 C ATOM 480 CD1 TYR A 34 3.464 -11.165 -0.940 1.00 34.30 C ATOM 481 CD2 TYR A 34 5.115 -9.764 -1.935 1.00 25.41 C ATOM 482 CE1 TYR A 34 2.878 -10.063 -0.348 1.00 42.12 C ATOM 483 CE2 TYR A 34 4.538 -8.656 -1.346 1.00 34.51 C ATOM 484 CZ TYR A 34 3.419 -8.811 -0.554 1.00 11.21 C ATOM 485 OH TYR A 34 2.840 -7.710 0.035 1.00 34.20 O ATOM 0 H TYR A 34 5.719 -13.178 -5.393 1.00 52.14 H new ATOM 0 HA TYR A 34 3.654 -13.186 -3.513 1.00 41.04 H new ATOM 0 HB2 TYR A 34 5.171 -13.088 -1.700 1.00 13.25 H new ATOM 0 HB3 TYR A 34 6.284 -12.043 -2.559 1.00 13.25 H new ATOM 0 HD1 TYR A 34 3.039 -12.144 -0.776 1.00 34.30 H new ATOM 0 HD2 TYR A 34 5.990 -9.639 -2.556 1.00 25.41 H new ATOM 0 HE1 TYR A 34 2.002 -10.181 0.272 1.00 42.12 H new ATOM 0 HE2 TYR A 34 4.960 -7.675 -1.504 1.00 34.51 H new ATOM 0 HH TYR A 34 2.992 -7.739 1.003 1.00 34.20 H new ATOM 495 N CYS A 35 3.200 -10.685 -4.094 1.00 20.21 N ATOM 496 CA CYS A 35 2.769 -9.470 -4.775 1.00 24.05 C ATOM 497 C CYS A 35 3.827 -8.377 -4.657 1.00 3.44 C ATOM 498 O CYS A 35 3.646 -7.398 -3.933 1.00 61.22 O ATOM 499 CB CYS A 35 1.443 -8.977 -4.192 1.00 43.12 C ATOM 500 SG CYS A 35 -0.027 -9.541 -5.108 1.00 44.05 S ATOM 0 H CYS A 35 2.642 -10.931 -3.277 1.00 20.21 H new ATOM 0 HA CYS A 35 2.629 -9.704 -5.830 1.00 24.05 H new ATOM 0 HB2 CYS A 35 1.365 -9.314 -3.158 1.00 43.12 H new ATOM 0 HB3 CYS A 35 1.450 -7.887 -4.172 1.00 43.12 H new ATOM 0 HG CYS A 35 -0.317 -8.678 -6.036 1.00 44.05 H new ATOM 505 N GLY A 36 4.933 -8.551 -5.374 1.00 42.31 N ATOM 506 CA GLY A 36 6.004 -7.572 -5.336 1.00 52.33 C ATOM 507 C GLY A 36 5.511 -6.163 -5.600 1.00 54.22 C ATOM 508 O GLY A 36 4.440 -5.971 -6.177 1.00 3.41 O ATOM 0 H GLY A 36 5.107 -9.352 -5.981 1.00 42.31 H new ATOM 0 HA2 GLY A 36 6.490 -7.607 -4.361 1.00 52.33 H new ATOM 0 HA3 GLY A 36 6.759 -7.835 -6.077 1.00 52.33 H new