USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=7 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 -180:sc= -20.5! USER MOD Set 1.2: A 35 CYS SG : rot 112:sc= -22.6! USER MOD Set 2.1: A 5 ASN :FLIP amide:sc= -0.332 F(o=-4.1,f=0.031) USER MOD Set 2.2: A 8 THR OG1 : rot 95:sc= 0.363 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -5.44 K(o=-5.4,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.529 0.207 -3.001 1.00 10.32 N ATOM 9 CA CYS A 2 -1.613 -0.114 -4.420 1.00 73.43 C ATOM 10 C CYS A 2 -2.858 0.508 -5.046 1.00 40.41 C ATOM 11 O CYS A 2 -3.908 -0.129 -5.131 1.00 22.50 O ATOM 12 CB CYS A 2 -1.633 -1.631 -4.621 1.00 22.04 C ATOM 13 SG CYS A 2 -0.137 -2.480 -4.020 1.00 41.30 S ATOM 0 HA CYS A 2 -0.734 0.300 -4.913 1.00 73.43 H new ATOM 0 HB2 CYS A 2 -2.502 -2.043 -4.109 1.00 22.04 H new ATOM 0 HB3 CYS A 2 -1.757 -1.845 -5.683 1.00 22.04 H new ATOM 18 N ILE A 3 -2.732 1.757 -5.483 1.00 11.03 N ATOM 19 CA ILE A 3 -3.846 2.465 -6.102 1.00 4.22 C ATOM 20 C ILE A 3 -4.975 1.506 -6.462 1.00 11.04 C ATOM 21 O ILE A 3 -4.852 0.704 -7.389 1.00 10.25 O ATOM 22 CB ILE A 3 -3.400 3.215 -7.371 1.00 60.12 C ATOM 23 CG1 ILE A 3 -2.279 4.202 -7.040 1.00 0.13 C ATOM 24 CG2 ILE A 3 -4.581 3.938 -8.001 1.00 41.12 C ATOM 25 CD1 ILE A 3 -2.673 5.242 -6.014 1.00 71.21 C ATOM 0 H ILE A 3 -1.870 2.299 -5.420 1.00 11.03 H new ATOM 0 HA ILE A 3 -4.207 3.188 -5.370 1.00 4.22 H new ATOM 0 HB ILE A 3 -3.018 2.489 -8.089 1.00 60.12 H new ATOM 0 HG12 ILE A 3 -1.416 3.648 -6.671 1.00 0.13 H new ATOM 0 HG13 ILE A 3 -1.967 4.706 -7.955 1.00 0.13 H new ATOM 0 HG21 ILE A 3 -4.250 4.463 -8.897 1.00 41.12 H new ATOM 0 HG22 ILE A 3 -5.350 3.214 -8.268 1.00 41.12 H new ATOM 0 HG23 ILE A 3 -4.990 4.656 -7.290 1.00 41.12 H new ATOM 0 HD11 ILE A 3 -1.830 5.908 -5.828 1.00 71.21 H new ATOM 0 HD12 ILE A 3 -3.517 5.821 -6.389 1.00 71.21 H new ATOM 0 HD13 ILE A 3 -2.956 4.747 -5.085 1.00 71.21 H new ATOM 37 N LEU A 4 -6.076 1.595 -5.724 1.00 74.40 N ATOM 38 CA LEU A 4 -7.231 0.736 -5.966 1.00 65.21 C ATOM 39 C LEU A 4 -6.898 -0.721 -5.661 1.00 73.43 C ATOM 40 O LEU A 4 -6.352 -1.433 -6.503 1.00 55.13 O ATOM 41 CB LEU A 4 -7.697 0.872 -7.417 1.00 30.25 C ATOM 42 CG LEU A 4 -9.201 0.731 -7.654 1.00 20.21 C ATOM 43 CD1 LEU A 4 -9.708 -0.590 -7.095 1.00 50.33 C ATOM 44 CD2 LEU A 4 -9.951 1.899 -7.031 1.00 31.15 C ATOM 0 H LEU A 4 -6.194 2.253 -4.953 1.00 74.40 H new ATOM 0 HA LEU A 4 -8.035 1.053 -5.302 1.00 65.21 H new ATOM 0 HB2 LEU A 4 -7.380 1.846 -7.790 1.00 30.25 H new ATOM 0 HB3 LEU A 4 -7.183 0.119 -8.015 1.00 30.25 H new ATOM 0 HG LEU A 4 -9.383 0.741 -8.729 1.00 20.21 H new ATOM 0 HD11 LEU A 4 -10.780 -0.673 -7.273 1.00 50.33 H new ATOM 0 HD12 LEU A 4 -9.194 -1.415 -7.588 1.00 50.33 H new ATOM 0 HD13 LEU A 4 -9.514 -0.630 -6.023 1.00 50.33 H new ATOM 0 HD21 LEU A 4 -11.020 1.782 -7.210 1.00 31.15 H new ATOM 0 HD22 LEU A 4 -9.763 1.921 -5.958 1.00 31.15 H new ATOM 0 HD23 LEU A 4 -9.608 2.832 -7.479 1.00 31.15 H new ATOM 56 N ASN A 5 -7.234 -1.159 -4.452 1.00 2.11 N ATOM 57 CA ASN A 5 -6.973 -2.532 -4.036 1.00 65.34 C ATOM 58 C ASN A 5 -7.497 -2.783 -2.626 1.00 12.01 C ATOM 59 O ASN A 5 -8.062 -1.891 -1.995 1.00 14.12 O ATOM 60 CB ASN A 5 -5.473 -2.828 -4.095 1.00 25.22 C ATOM 61 CG ASN A 5 -4.736 -2.325 -2.868 1.00 62.14 C ATOM 62 OD1 ASN A 5 -4.545 -3.204 -1.891 1.00 32.21 O flip ATOM 63 ND2 ASN A 5 -4.343 -1.160 -2.801 1.00 44.14 N flip ATOM 0 H ASN A 5 -7.688 -0.583 -3.743 1.00 2.11 H new ATOM 0 HA ASN A 5 -7.496 -3.198 -4.722 1.00 65.34 H new ATOM 0 HB2 ASN A 5 -5.321 -3.903 -4.192 1.00 25.22 H new ATOM 0 HB3 ASN A 5 -5.049 -2.365 -4.986 1.00 25.22 H new ATOM 0 HD21 ASN A 5 -4.512 -0.519 -3.576 1.00 44.14 H new ATOM 0 HD22 ASN A 5 -3.848 -0.836 -1.970 1.00 44.14 H new ATOM 70 N GLY A 6 -7.305 -4.005 -2.137 1.00 40.50 N ATOM 71 CA GLY A 6 -7.764 -4.351 -0.805 1.00 1.04 C ATOM 72 C GLY A 6 -7.249 -5.701 -0.347 1.00 22.12 C ATOM 73 O GLY A 6 -6.983 -5.902 0.838 1.00 31.23 O ATOM 0 H GLY A 6 -6.840 -4.761 -2.640 1.00 40.50 H new ATOM 0 HA2 GLY A 6 -7.440 -3.584 -0.102 1.00 1.04 H new ATOM 0 HA3 GLY A 6 -8.854 -4.357 -0.790 1.00 1.04 H new ATOM 77 N ARG A 7 -7.109 -6.629 -1.288 1.00 22.34 N ATOM 78 CA ARG A 7 -6.625 -7.968 -0.974 1.00 31.32 C ATOM 79 C ARG A 7 -5.112 -7.968 -0.779 1.00 44.04 C ATOM 80 O ARG A 7 -4.559 -8.848 -0.119 1.00 62.31 O ATOM 81 CB ARG A 7 -7.007 -8.946 -2.087 1.00 42.42 C ATOM 82 CG ARG A 7 -6.836 -10.406 -1.701 1.00 10.30 C ATOM 83 CD ARG A 7 -8.178 -11.110 -1.579 1.00 31.21 C ATOM 84 NE ARG A 7 -8.025 -12.532 -1.282 1.00 40.11 N ATOM 85 CZ ARG A 7 -9.035 -13.395 -1.277 1.00 11.40 C ATOM 86 NH1 ARG A 7 -10.265 -12.982 -1.552 1.00 21.15 N ATOM 87 NH2 ARG A 7 -8.816 -14.673 -0.997 1.00 61.02 N ATOM 0 H ARG A 7 -7.324 -6.478 -2.274 1.00 22.34 H new ATOM 0 HA ARG A 7 -7.094 -8.287 -0.043 1.00 31.32 H new ATOM 0 HB2 ARG A 7 -8.045 -8.773 -2.370 1.00 42.42 H new ATOM 0 HB3 ARG A 7 -6.398 -8.738 -2.967 1.00 42.42 H new ATOM 0 HG2 ARG A 7 -6.225 -10.912 -2.448 1.00 10.30 H new ATOM 0 HG3 ARG A 7 -6.301 -10.473 -0.754 1.00 10.30 H new ATOM 0 HD2 ARG A 7 -8.766 -10.637 -0.792 1.00 31.21 H new ATOM 0 HD3 ARG A 7 -8.735 -10.992 -2.508 1.00 31.21 H new ATOM 0 HE ARG A 7 -7.091 -12.882 -1.067 1.00 40.11 H new ATOM 0 HH11 ARG A 7 -10.437 -12.000 -1.768 1.00 21.15 H new ATOM 0 HH12 ARG A 7 -11.039 -13.646 -1.548 1.00 21.15 H new ATOM 0 HH21 ARG A 7 -7.871 -14.994 -0.785 1.00 61.02 H new ATOM 0 HH22 ARG A 7 -9.592 -15.335 -0.993 1.00 61.02 H new ATOM 101 N THR A 8 -4.446 -6.974 -1.360 1.00 22.24 N ATOM 102 CA THR A 8 -2.997 -6.860 -1.252 1.00 41.30 C ATOM 103 C THR A 8 -2.532 -7.087 0.182 1.00 72.52 C ATOM 104 O THR A 8 -3.255 -6.790 1.133 1.00 4.42 O ATOM 105 CB THR A 8 -2.506 -5.479 -1.726 1.00 3.34 C ATOM 106 OG1 THR A 8 -3.033 -5.191 -3.025 1.00 42.44 O ATOM 107 CG2 THR A 8 -0.986 -5.430 -1.767 1.00 2.32 C ATOM 0 H THR A 8 -4.887 -6.237 -1.910 1.00 22.24 H new ATOM 0 HA THR A 8 -2.571 -7.630 -1.895 1.00 41.30 H new ATOM 0 HB THR A 8 -2.859 -4.730 -1.017 1.00 3.34 H new ATOM 0 HG1 THR A 8 -3.850 -4.658 -2.936 1.00 42.44 H new ATOM 0 HG21 THR A 8 -0.663 -4.445 -2.105 1.00 2.32 H new ATOM 0 HG22 THR A 8 -0.589 -5.620 -0.770 1.00 2.32 H new ATOM 0 HG23 THR A 8 -0.616 -6.189 -2.456 1.00 2.32 H new ATOM 115 N ASP A 9 -1.323 -7.616 0.330 1.00 64.22 N ATOM 116 CA ASP A 9 -0.761 -7.882 1.649 1.00 65.21 C ATOM 117 C ASP A 9 -1.818 -8.461 2.583 1.00 30.54 C ATOM 118 O ASP A 9 -2.384 -7.750 3.414 1.00 34.03 O ATOM 119 CB ASP A 9 -0.180 -6.600 2.248 1.00 72.05 C ATOM 120 CG ASP A 9 -1.185 -5.465 2.270 1.00 32.22 C ATOM 121 OD1 ASP A 9 -1.350 -4.799 1.227 1.00 15.33 O ATOM 122 OD2 ASP A 9 -1.806 -5.243 3.331 1.00 1.11 O ATOM 0 H ASP A 9 -0.713 -7.869 -0.447 1.00 64.22 H new ATOM 0 HA ASP A 9 0.038 -8.615 1.535 1.00 65.21 H new ATOM 0 HB2 ASP A 9 0.161 -6.799 3.264 1.00 72.05 H new ATOM 0 HB3 ASP A 9 0.694 -6.297 1.672 1.00 72.05 H new ATOM 127 N LEU A 10 -2.080 -9.756 2.441 1.00 14.14 N ATOM 128 CA LEU A 10 -3.071 -10.431 3.272 1.00 32.43 C ATOM 129 C LEU A 10 -2.507 -11.727 3.847 1.00 15.13 C ATOM 130 O LEU A 10 -1.330 -12.036 3.670 1.00 70.10 O ATOM 131 CB LEU A 10 -4.332 -10.727 2.458 1.00 21.52 C ATOM 132 CG LEU A 10 -5.600 -9.994 2.895 1.00 55.23 C ATOM 133 CD1 LEU A 10 -5.427 -8.491 2.741 1.00 14.33 C ATOM 134 CD2 LEU A 10 -6.800 -10.479 2.093 1.00 3.14 C ATOM 0 H LEU A 10 -1.620 -10.359 1.759 1.00 14.14 H new ATOM 0 HA LEU A 10 -3.327 -9.769 4.099 1.00 32.43 H new ATOM 0 HB2 LEU A 10 -4.134 -10.479 1.415 1.00 21.52 H new ATOM 0 HB3 LEU A 10 -4.524 -11.799 2.499 1.00 21.52 H new ATOM 0 HG LEU A 10 -5.779 -10.213 3.948 1.00 55.23 H new ATOM 0 HD11 LEU A 10 -6.340 -7.985 3.057 1.00 14.33 H new ATOM 0 HD12 LEU A 10 -4.594 -8.155 3.359 1.00 14.33 H new ATOM 0 HD13 LEU A 10 -5.223 -8.253 1.697 1.00 14.33 H new ATOM 0 HD21 LEU A 10 -7.694 -9.946 2.418 1.00 3.14 H new ATOM 0 HD22 LEU A 10 -6.630 -10.290 1.033 1.00 3.14 H new ATOM 0 HD23 LEU A 10 -6.937 -11.548 2.253 1.00 3.14 H new ATOM 146 N GLY A 11 -3.358 -12.482 4.536 1.00 60.32 N ATOM 147 CA GLY A 11 -2.927 -13.737 5.124 1.00 1.25 C ATOM 148 C GLY A 11 -2.135 -14.591 4.154 1.00 11.21 C ATOM 149 O GLY A 11 -0.906 -14.520 4.112 1.00 74.21 O ATOM 0 H GLY A 11 -4.337 -12.247 4.697 1.00 60.32 H new ATOM 0 HA2 GLY A 11 -2.317 -13.532 6.004 1.00 1.25 H new ATOM 0 HA3 GLY A 11 -3.800 -14.294 5.464 1.00 1.25 H new ATOM 153 N THR A 12 -2.840 -15.403 3.372 1.00 45.22 N ATOM 154 CA THR A 12 -2.195 -16.276 2.399 1.00 30.34 C ATOM 155 C THR A 12 -1.469 -15.468 1.330 1.00 54.10 C ATOM 156 O THR A 12 -0.426 -15.883 0.825 1.00 64.24 O ATOM 157 CB THR A 12 -3.215 -17.208 1.718 1.00 32.14 C ATOM 158 OG1 THR A 12 -4.546 -16.839 2.098 1.00 44.55 O ATOM 159 CG2 THR A 12 -2.959 -18.659 2.096 1.00 32.25 C ATOM 0 H THR A 12 -3.857 -15.474 3.394 1.00 45.22 H new ATOM 0 HA THR A 12 -1.471 -16.879 2.947 1.00 30.34 H new ATOM 0 HB THR A 12 -3.104 -17.105 0.639 1.00 32.14 H new ATOM 0 HG1 THR A 12 -5.189 -17.435 1.660 1.00 44.55 H new ATOM 0 HG21 THR A 12 -3.692 -19.298 1.603 1.00 32.25 H new ATOM 0 HG22 THR A 12 -1.956 -18.946 1.780 1.00 32.25 H new ATOM 0 HG23 THR A 12 -3.046 -18.774 3.176 1.00 32.25 H new ATOM 167 N LEU A 13 -2.027 -14.311 0.989 1.00 31.33 N ATOM 168 CA LEU A 13 -1.432 -13.443 -0.021 1.00 30.03 C ATOM 169 C LEU A 13 -0.081 -12.910 0.447 1.00 73.44 C ATOM 170 O LEU A 13 0.700 -12.385 -0.348 1.00 71.51 O ATOM 171 CB LEU A 13 -2.371 -12.278 -0.337 1.00 0.41 C ATOM 172 CG LEU A 13 -2.268 -11.696 -1.747 1.00 63.24 C ATOM 173 CD1 LEU A 13 -3.502 -10.870 -2.076 1.00 23.20 C ATOM 174 CD2 LEU A 13 -1.008 -10.854 -1.886 1.00 63.33 C ATOM 0 H LEU A 13 -2.890 -13.953 1.397 1.00 31.33 H new ATOM 0 HA LEU A 13 -1.276 -14.032 -0.925 1.00 30.03 H new ATOM 0 HB2 LEU A 13 -3.397 -12.611 -0.177 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -2.180 -11.479 0.379 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.209 -12.522 -2.456 1.00 63.24 H new ATOM 0 HD11 LEU A 13 -3.410 -10.464 -3.083 1.00 23.20 H new ATOM 0 HD12 LEU A 13 -4.389 -11.502 -2.019 1.00 23.20 H new ATOM 0 HD13 LEU A 13 -3.593 -10.051 -1.362 1.00 23.20 H new ATOM 0 HD21 LEU A 13 -0.951 -10.448 -2.896 1.00 63.33 H new ATOM 0 HD22 LEU A 13 -1.036 -10.035 -1.167 1.00 63.33 H new ATOM 0 HD23 LEU A 13 -0.133 -11.475 -1.695 1.00 63.33 H new ATOM 186 N LEU A 14 0.189 -13.051 1.740 1.00 52.53 N ATOM 187 CA LEU A 14 1.447 -12.586 2.313 1.00 11.54 C ATOM 188 C LEU A 14 2.630 -13.010 1.449 1.00 75.42 C ATOM 189 O LEU A 14 3.661 -12.339 1.416 1.00 53.55 O ATOM 190 CB LEU A 14 1.616 -13.131 3.732 1.00 33.34 C ATOM 191 CG LEU A 14 2.856 -12.657 4.491 1.00 15.40 C ATOM 192 CD1 LEU A 14 2.576 -11.340 5.200 1.00 62.51 C ATOM 193 CD2 LEU A 14 3.309 -13.715 5.486 1.00 5.41 C ATOM 0 H LEU A 14 -0.446 -13.483 2.411 1.00 52.53 H new ATOM 0 HA LEU A 14 1.420 -11.497 2.349 1.00 11.54 H new ATOM 0 HB2 LEU A 14 0.734 -12.859 4.312 1.00 33.34 H new ATOM 0 HB3 LEU A 14 1.640 -14.220 3.681 1.00 33.34 H new ATOM 0 HG LEU A 14 3.659 -12.496 3.772 1.00 15.40 H new ATOM 0 HD11 LEU A 14 3.469 -11.018 5.735 1.00 62.51 H new ATOM 0 HD12 LEU A 14 2.300 -10.583 4.466 1.00 62.51 H new ATOM 0 HD13 LEU A 14 1.758 -11.475 5.908 1.00 62.51 H new ATOM 0 HD21 LEU A 14 4.192 -13.361 6.017 1.00 5.41 H new ATOM 0 HD22 LEU A 14 2.509 -13.908 6.201 1.00 5.41 H new ATOM 0 HD23 LEU A 14 3.550 -14.635 4.954 1.00 5.41 H new ATOM 205 N PHE A 15 2.472 -14.129 0.749 1.00 44.13 N ATOM 206 CA PHE A 15 3.527 -14.643 -0.118 1.00 33.14 C ATOM 207 C PHE A 15 2.968 -15.659 -1.110 1.00 42.41 C ATOM 208 O PHE A 15 1.763 -15.909 -1.146 1.00 63.05 O ATOM 209 CB PHE A 15 4.635 -15.287 0.719 1.00 53.33 C ATOM 210 CG PHE A 15 5.589 -14.293 1.316 1.00 42.52 C ATOM 211 CD1 PHE A 15 6.387 -13.504 0.503 1.00 50.43 C ATOM 212 CD2 PHE A 15 5.688 -14.147 2.690 1.00 5.50 C ATOM 213 CE1 PHE A 15 7.267 -12.589 1.050 1.00 53.23 C ATOM 214 CE2 PHE A 15 6.566 -13.233 3.243 1.00 41.12 C ATOM 215 CZ PHE A 15 7.356 -12.452 2.421 1.00 35.33 C ATOM 0 H PHE A 15 1.625 -14.697 0.765 1.00 44.13 H new ATOM 0 HA PHE A 15 3.944 -13.806 -0.678 1.00 33.14 H new ATOM 0 HB2 PHE A 15 4.182 -15.870 1.521 1.00 53.33 H new ATOM 0 HB3 PHE A 15 5.193 -15.984 0.094 1.00 53.33 H new ATOM 0 HD1 PHE A 15 6.321 -13.605 -0.570 1.00 50.43 H new ATOM 0 HD2 PHE A 15 5.072 -14.754 3.337 1.00 5.50 H new ATOM 0 HE1 PHE A 15 7.885 -11.981 0.405 1.00 53.23 H new ATOM 0 HE2 PHE A 15 6.634 -13.130 4.316 1.00 41.12 H new ATOM 0 HZ PHE A 15 8.041 -11.736 2.850 1.00 35.33 H new ATOM 225 N ARG A 16 3.853 -16.240 -1.914 1.00 52.50 N ATOM 226 CA ARG A 16 3.449 -17.226 -2.908 1.00 71.24 C ATOM 227 C ARG A 16 2.284 -16.708 -3.746 1.00 74.23 C ATOM 228 O ARG A 16 1.500 -17.488 -4.289 1.00 12.15 O ATOM 229 CB ARG A 16 3.057 -18.538 -2.226 1.00 71.23 C ATOM 230 CG ARG A 16 2.804 -19.678 -3.199 1.00 31.52 C ATOM 231 CD ARG A 16 1.422 -20.282 -3.002 1.00 61.03 C ATOM 232 NE ARG A 16 1.388 -21.699 -3.355 1.00 43.35 N ATOM 233 CZ ARG A 16 1.406 -22.145 -4.607 1.00 11.14 C ATOM 234 NH1 ARG A 16 1.457 -21.289 -5.618 1.00 62.53 N ATOM 235 NH2 ARG A 16 1.373 -23.449 -4.848 1.00 32.34 N ATOM 0 H ARG A 16 4.854 -16.045 -1.896 1.00 52.50 H new ATOM 0 HA ARG A 16 4.297 -17.407 -3.569 1.00 71.24 H new ATOM 0 HB2 ARG A 16 3.849 -18.830 -1.536 1.00 71.23 H new ATOM 0 HB3 ARG A 16 2.159 -18.374 -1.630 1.00 71.23 H new ATOM 0 HG2 ARG A 16 2.900 -19.313 -4.222 1.00 31.52 H new ATOM 0 HG3 ARG A 16 3.562 -20.449 -3.063 1.00 31.52 H new ATOM 0 HD2 ARG A 16 1.118 -20.160 -1.962 1.00 61.03 H new ATOM 0 HD3 ARG A 16 0.699 -19.739 -3.611 1.00 61.03 H new ATOM 0 HE ARG A 16 1.348 -22.383 -2.600 1.00 43.35 H new ATOM 0 HH11 ARG A 16 1.483 -20.286 -5.436 1.00 62.53 H new ATOM 0 HH12 ARG A 16 1.471 -21.634 -6.578 1.00 62.53 H new ATOM 0 HH21 ARG A 16 1.334 -24.110 -4.072 1.00 32.34 H new ATOM 0 HH22 ARG A 16 1.387 -23.791 -5.809 1.00 32.34 H new ATOM 249 N CYS A 17 2.175 -15.388 -3.848 1.00 5.35 N ATOM 250 CA CYS A 17 1.106 -14.764 -4.618 1.00 22.31 C ATOM 251 C CYS A 17 0.409 -15.789 -5.509 1.00 3.42 C ATOM 252 O CYS A 17 1.021 -16.360 -6.412 1.00 2.44 O ATOM 253 CB CYS A 17 1.663 -13.624 -5.472 1.00 51.23 C ATOM 254 SG CYS A 17 3.085 -14.097 -6.508 1.00 53.44 S ATOM 0 H CYS A 17 2.815 -14.728 -3.406 1.00 5.35 H new ATOM 0 HA CYS A 17 0.375 -14.360 -3.918 1.00 22.31 H new ATOM 0 HB2 CYS A 17 0.869 -13.245 -6.115 1.00 51.23 H new ATOM 0 HB3 CYS A 17 1.961 -12.805 -4.817 1.00 51.23 H new ATOM 259 N ARG A 18 -0.874 -16.015 -5.248 1.00 70.41 N ATOM 260 CA ARG A 18 -1.654 -16.971 -6.025 1.00 52.01 C ATOM 261 C ARG A 18 -1.758 -16.531 -7.482 1.00 42.25 C ATOM 262 O ARG A 18 -1.973 -17.351 -8.375 1.00 53.10 O ATOM 263 CB ARG A 18 -3.054 -17.125 -5.427 1.00 23.10 C ATOM 264 CG ARG A 18 -3.197 -16.508 -4.045 1.00 50.14 C ATOM 265 CD ARG A 18 -2.279 -17.180 -3.037 1.00 22.31 C ATOM 266 NE ARG A 18 -1.760 -18.453 -3.532 1.00 53.30 N ATOM 267 CZ ARG A 18 -2.411 -19.605 -3.418 1.00 64.43 C ATOM 268 NH1 ARG A 18 -3.598 -19.645 -2.830 1.00 31.20 N ATOM 269 NH2 ARG A 18 -1.873 -20.721 -3.894 1.00 72.41 N ATOM 0 H ARG A 18 -1.395 -15.550 -4.505 1.00 70.41 H new ATOM 0 HA ARG A 18 -1.143 -17.933 -5.989 1.00 52.01 H new ATOM 0 HB2 ARG A 18 -3.779 -16.665 -6.098 1.00 23.10 H new ATOM 0 HB3 ARG A 18 -3.301 -18.185 -5.370 1.00 23.10 H new ATOM 0 HG2 ARG A 18 -2.967 -15.444 -4.095 1.00 50.14 H new ATOM 0 HG3 ARG A 18 -4.231 -16.595 -3.712 1.00 50.14 H new ATOM 0 HD2 ARG A 18 -1.447 -16.515 -2.805 1.00 22.31 H new ATOM 0 HD3 ARG A 18 -2.822 -17.347 -2.107 1.00 22.31 H new ATOM 0 HE ARG A 18 -0.849 -18.457 -3.990 1.00 53.30 H new ATOM 0 HH11 ARG A 18 -4.015 -18.789 -2.463 1.00 31.20 H new ATOM 0 HH12 ARG A 18 -4.095 -20.532 -2.744 1.00 31.20 H new ATOM 0 HH21 ARG A 18 -0.960 -20.694 -4.347 1.00 72.41 H new ATOM 0 HH22 ARG A 18 -2.373 -21.606 -3.806 1.00 72.41 H new ATOM 283 N ARG A 19 -1.604 -15.231 -7.715 1.00 64.52 N ATOM 284 CA ARG A 19 -1.682 -14.682 -9.063 1.00 64.24 C ATOM 285 C ARG A 19 -1.758 -13.159 -9.026 1.00 42.32 C ATOM 286 O ARG A 19 -1.945 -12.562 -7.966 1.00 22.24 O ATOM 287 CB ARG A 19 -2.899 -15.247 -9.797 1.00 54.33 C ATOM 288 CG ARG A 19 -4.165 -15.262 -8.955 1.00 42.35 C ATOM 289 CD ARG A 19 -4.726 -16.668 -8.818 1.00 60.33 C ATOM 290 NE ARG A 19 -6.178 -16.665 -8.659 1.00 23.34 N ATOM 291 CZ ARG A 19 -6.915 -17.769 -8.623 1.00 74.43 C ATOM 292 NH1 ARG A 19 -6.340 -18.959 -8.735 1.00 53.24 N ATOM 293 NH2 ARG A 19 -8.231 -17.685 -8.475 1.00 73.10 N ATOM 0 H ARG A 19 -1.425 -14.539 -6.987 1.00 64.52 H new ATOM 0 HA ARG A 19 -0.778 -14.970 -9.599 1.00 64.24 H new ATOM 0 HB2 ARG A 19 -3.077 -14.656 -10.696 1.00 54.33 H new ATOM 0 HB3 ARG A 19 -2.677 -16.263 -10.122 1.00 54.33 H new ATOM 0 HG2 ARG A 19 -3.950 -14.857 -7.966 1.00 42.35 H new ATOM 0 HG3 ARG A 19 -4.913 -14.613 -9.410 1.00 42.35 H new ATOM 0 HD2 ARG A 19 -4.459 -17.252 -9.699 1.00 60.33 H new ATOM 0 HD3 ARG A 19 -4.268 -17.159 -7.959 1.00 60.33 H new ATOM 0 HE ARG A 19 -6.652 -15.766 -8.571 1.00 23.34 H new ATOM 0 HH11 ARG A 19 -5.329 -19.028 -8.849 1.00 53.24 H new ATOM 0 HH12 ARG A 19 -6.909 -19.805 -8.707 1.00 53.24 H new ATOM 0 HH21 ARG A 19 -8.677 -16.772 -8.389 1.00 73.10 H new ATOM 0 HH22 ARG A 19 -8.796 -18.534 -8.447 1.00 73.10 H new ATOM 307 N ASP A 20 -1.611 -12.536 -10.190 1.00 51.33 N ATOM 308 CA ASP A 20 -1.664 -11.082 -10.291 1.00 43.15 C ATOM 309 C ASP A 20 -2.902 -10.533 -9.590 1.00 53.13 C ATOM 310 O ASP A 20 -2.876 -9.438 -9.029 1.00 3.22 O ATOM 311 CB ASP A 20 -1.660 -10.651 -11.759 1.00 11.00 C ATOM 312 CG ASP A 20 -0.348 -10.963 -12.451 1.00 5.54 C ATOM 313 OD1 ASP A 20 0.673 -11.109 -11.747 1.00 4.42 O ATOM 314 OD2 ASP A 20 -0.341 -11.059 -13.696 1.00 20.31 O ATOM 0 H ASP A 20 -1.454 -13.015 -11.077 1.00 51.33 H new ATOM 0 HA ASP A 20 -0.780 -10.676 -9.799 1.00 43.15 H new ATOM 0 HB2 ASP A 20 -2.473 -11.153 -12.284 1.00 11.00 H new ATOM 0 HB3 ASP A 20 -1.854 -9.580 -11.821 1.00 11.00 H new ATOM 319 N SER A 21 -3.987 -11.301 -9.628 1.00 3.30 N ATOM 320 CA SER A 21 -5.237 -10.889 -9.000 1.00 61.15 C ATOM 321 C SER A 21 -5.018 -10.537 -7.532 1.00 43.13 C ATOM 322 O SER A 21 -5.763 -9.746 -6.954 1.00 40.54 O ATOM 323 CB SER A 21 -6.282 -12.000 -9.120 1.00 21.24 C ATOM 324 OG SER A 21 -7.503 -11.499 -9.636 1.00 2.24 O ATOM 0 H SER A 21 -4.025 -12.211 -10.087 1.00 3.30 H new ATOM 0 HA SER A 21 -5.600 -10.001 -9.517 1.00 61.15 H new ATOM 0 HB2 SER A 21 -5.905 -12.789 -9.771 1.00 21.24 H new ATOM 0 HB3 SER A 21 -6.454 -12.449 -8.142 1.00 21.24 H new ATOM 0 HG SER A 21 -8.153 -12.229 -9.704 1.00 2.24 H new ATOM 330 N ASP A 22 -3.990 -11.130 -6.935 1.00 70.33 N ATOM 331 CA ASP A 22 -3.670 -10.880 -5.535 1.00 15.43 C ATOM 332 C ASP A 22 -3.660 -9.383 -5.239 1.00 71.12 C ATOM 333 O ASP A 22 -4.028 -8.953 -4.146 1.00 0.33 O ATOM 334 CB ASP A 22 -2.314 -11.491 -5.182 1.00 22.23 C ATOM 335 CG ASP A 22 -2.353 -13.006 -5.146 1.00 72.35 C ATOM 336 OD1 ASP A 22 -3.082 -13.600 -5.968 1.00 55.41 O ATOM 337 OD2 ASP A 22 -1.655 -13.599 -4.297 1.00 15.24 O ATOM 0 H ASP A 22 -3.364 -11.788 -7.399 1.00 70.33 H new ATOM 0 HA ASP A 22 -4.441 -11.348 -4.923 1.00 15.43 H new ATOM 0 HB2 ASP A 22 -1.572 -11.167 -5.912 1.00 22.23 H new ATOM 0 HB3 ASP A 22 -1.991 -11.116 -4.211 1.00 22.23 H new ATOM 342 N CYS A 23 -3.235 -8.594 -6.221 1.00 34.34 N ATOM 343 CA CYS A 23 -3.175 -7.146 -6.066 1.00 51.14 C ATOM 344 C CYS A 23 -3.647 -6.444 -7.336 1.00 54.52 C ATOM 345 O CYS A 23 -2.944 -6.393 -8.346 1.00 14.14 O ATOM 346 CB CYS A 23 -1.749 -6.707 -5.728 1.00 50.01 C ATOM 347 SG CYS A 23 -0.502 -8.022 -5.915 1.00 33.02 S ATOM 0 H CYS A 23 -2.927 -8.934 -7.132 1.00 34.34 H new ATOM 0 HA CYS A 23 -3.838 -6.865 -5.248 1.00 51.14 H new ATOM 0 HB2 CYS A 23 -1.477 -5.869 -6.369 1.00 50.01 H new ATOM 0 HB3 CYS A 23 -1.726 -6.343 -4.701 1.00 50.01 H new ATOM 0 HG CYS A 23 0.670 -7.557 -5.599 1.00 33.02 H new ATOM 352 N PRO A 24 -4.867 -5.888 -7.286 1.00 52.01 N ATOM 353 CA PRO A 24 -5.461 -5.178 -8.423 1.00 1.22 C ATOM 354 C PRO A 24 -4.762 -3.853 -8.708 1.00 1.13 C ATOM 355 O PRO A 24 -4.688 -3.413 -9.854 1.00 50.22 O ATOM 356 CB PRO A 24 -6.904 -4.935 -7.975 1.00 34.32 C ATOM 357 CG PRO A 24 -6.844 -4.935 -6.486 1.00 71.33 C ATOM 358 CD PRO A 24 -5.761 -5.910 -6.116 1.00 4.13 C ATOM 0 HA PRO A 24 -5.378 -5.748 -9.348 1.00 1.22 H new ATOM 0 HB2 PRO A 24 -7.282 -3.986 -8.356 1.00 34.32 H new ATOM 0 HB3 PRO A 24 -7.570 -5.715 -8.344 1.00 34.32 H new ATOM 0 HG2 PRO A 24 -6.620 -3.939 -6.104 1.00 71.33 H new ATOM 0 HG3 PRO A 24 -7.801 -5.233 -6.057 1.00 71.33 H new ATOM 0 HD2 PRO A 24 -5.241 -5.607 -5.207 1.00 4.13 H new ATOM 0 HD3 PRO A 24 -6.163 -6.907 -5.936 1.00 4.13 H new ATOM 366 N GLY A 25 -4.249 -3.221 -7.656 1.00 33.10 N ATOM 367 CA GLY A 25 -3.562 -1.953 -7.815 1.00 14.41 C ATOM 368 C GLY A 25 -2.269 -2.087 -8.594 1.00 31.20 C ATOM 369 O GLY A 25 -2.212 -2.799 -9.596 1.00 64.01 O ATOM 0 H GLY A 25 -4.297 -3.565 -6.697 1.00 33.10 H new ATOM 0 HA2 GLY A 25 -4.219 -1.249 -8.326 1.00 14.41 H new ATOM 0 HA3 GLY A 25 -3.348 -1.533 -6.832 1.00 14.41 H new ATOM 373 N ALA A 26 -1.229 -1.400 -8.134 1.00 24.44 N ATOM 374 CA ALA A 26 0.070 -1.447 -8.794 1.00 50.10 C ATOM 375 C ALA A 26 0.749 -2.795 -8.576 1.00 53.12 C ATOM 376 O ALA A 26 1.008 -3.532 -9.528 1.00 1.00 O ATOM 377 CB ALA A 26 0.959 -0.319 -8.291 1.00 14.02 C ATOM 0 H ALA A 26 -1.261 -0.804 -7.307 1.00 24.44 H new ATOM 0 HA ALA A 26 -0.090 -1.319 -9.865 1.00 50.10 H new ATOM 0 HB1 ALA A 26 1.926 -0.366 -8.792 1.00 14.02 H new ATOM 0 HB2 ALA A 26 0.486 0.640 -8.504 1.00 14.02 H new ATOM 0 HB3 ALA A 26 1.103 -0.421 -7.215 1.00 14.02 H new ATOM 383 N CYS A 27 1.035 -3.112 -7.318 1.00 12.42 N ATOM 384 CA CYS A 27 1.685 -4.371 -6.974 1.00 53.44 C ATOM 385 C CYS A 27 1.098 -5.524 -7.784 1.00 5.23 C ATOM 386 O CYS A 27 -0.063 -5.482 -8.192 1.00 3.04 O ATOM 387 CB CYS A 27 1.535 -4.655 -5.479 1.00 13.34 C ATOM 388 SG CYS A 27 -0.075 -4.159 -4.785 1.00 52.53 S ATOM 0 H CYS A 27 0.827 -2.514 -6.519 1.00 12.42 H new ATOM 0 HA CYS A 27 2.744 -4.282 -7.215 1.00 53.44 H new ATOM 0 HB2 CYS A 27 1.680 -5.721 -5.306 1.00 13.34 H new ATOM 0 HB3 CYS A 27 2.327 -4.135 -4.940 1.00 13.34 H new ATOM 393 N ILE A 28 1.909 -6.552 -8.012 1.00 3.54 N ATOM 394 CA ILE A 28 1.471 -7.716 -8.770 1.00 72.24 C ATOM 395 C ILE A 28 2.256 -8.961 -8.370 1.00 14.33 C ATOM 396 O ILE A 28 3.329 -8.866 -7.773 1.00 72.23 O ATOM 397 CB ILE A 28 1.625 -7.491 -10.286 1.00 65.52 C ATOM 398 CG1 ILE A 28 3.011 -6.924 -10.601 1.00 22.31 C ATOM 399 CG2 ILE A 28 0.537 -6.559 -10.797 1.00 61.42 C ATOM 400 CD1 ILE A 28 3.238 -6.666 -12.074 1.00 0.20 C ATOM 0 H ILE A 28 2.873 -6.602 -7.682 1.00 3.54 H new ATOM 0 HA ILE A 28 0.416 -7.865 -8.538 1.00 72.24 H new ATOM 0 HB ILE A 28 1.521 -8.450 -10.793 1.00 65.52 H new ATOM 0 HG12 ILE A 28 3.147 -5.992 -10.052 1.00 22.31 H new ATOM 0 HG13 ILE A 28 3.769 -7.619 -10.241 1.00 22.31 H new ATOM 0 HG21 ILE A 28 0.660 -6.410 -11.870 1.00 61.42 H new ATOM 0 HG22 ILE A 28 -0.441 -6.999 -10.601 1.00 61.42 H new ATOM 0 HG23 ILE A 28 0.611 -5.599 -10.287 1.00 61.42 H new ATOM 0 HD11 ILE A 28 4.241 -6.265 -12.223 1.00 0.20 H new ATOM 0 HD12 ILE A 28 3.135 -7.600 -12.627 1.00 0.20 H new ATOM 0 HD13 ILE A 28 2.502 -5.947 -12.435 1.00 0.20 H new ATOM 412 N CYS A 29 1.714 -10.128 -8.703 1.00 2.43 N ATOM 413 CA CYS A 29 2.363 -11.392 -8.379 1.00 62.45 C ATOM 414 C CYS A 29 3.537 -11.657 -9.318 1.00 1.20 C ATOM 415 O CYS A 29 3.350 -11.898 -10.510 1.00 75.55 O ATOM 416 CB CYS A 29 1.358 -12.542 -8.466 1.00 72.41 C ATOM 417 SG CYS A 29 2.121 -14.196 -8.504 1.00 21.01 S ATOM 0 H CYS A 29 0.827 -10.224 -9.197 1.00 2.43 H new ATOM 0 HA CYS A 29 2.743 -11.326 -7.359 1.00 62.45 H new ATOM 0 HB2 CYS A 29 0.682 -12.485 -7.613 1.00 72.41 H new ATOM 0 HB3 CYS A 29 0.751 -12.413 -9.362 1.00 72.41 H new ATOM 422 N ARG A 30 4.747 -11.609 -8.771 1.00 23.23 N ATOM 423 CA ARG A 30 5.952 -11.843 -9.558 1.00 53.54 C ATOM 424 C ARG A 30 6.745 -13.022 -9.003 1.00 74.10 C ATOM 425 O ARG A 30 6.390 -13.591 -7.972 1.00 11.05 O ATOM 426 CB ARG A 30 6.827 -10.588 -9.575 1.00 21.14 C ATOM 427 CG ARG A 30 6.228 -9.417 -8.813 1.00 32.30 C ATOM 428 CD ARG A 30 6.916 -9.214 -7.472 1.00 72.11 C ATOM 429 NE ARG A 30 7.607 -7.929 -7.401 1.00 31.53 N ATOM 430 CZ ARG A 30 8.858 -7.745 -7.806 1.00 42.41 C ATOM 431 NH1 ARG A 30 9.552 -8.756 -8.310 1.00 33.23 N ATOM 432 NH2 ARG A 30 9.418 -6.546 -7.709 1.00 2.42 N ATOM 0 H ARG A 30 4.919 -11.410 -7.786 1.00 23.23 H new ATOM 0 HA ARG A 30 5.649 -12.080 -10.578 1.00 53.54 H new ATOM 0 HB2 ARG A 30 7.801 -10.828 -9.148 1.00 21.14 H new ATOM 0 HB3 ARG A 30 6.998 -10.288 -10.609 1.00 21.14 H new ATOM 0 HG2 ARG A 30 6.317 -8.509 -9.410 1.00 32.30 H new ATOM 0 HG3 ARG A 30 5.164 -9.591 -8.654 1.00 32.30 H new ATOM 0 HD2 ARG A 30 6.177 -9.273 -6.673 1.00 72.11 H new ATOM 0 HD3 ARG A 30 7.631 -10.020 -7.305 1.00 72.11 H new ATOM 0 HE ARG A 30 7.101 -7.130 -7.020 1.00 31.53 H new ATOM 0 HH11 ARG A 30 9.125 -9.679 -8.388 1.00 33.23 H new ATOM 0 HH12 ARG A 30 10.513 -8.611 -8.620 1.00 33.23 H new ATOM 0 HH21 ARG A 30 8.887 -5.765 -7.323 1.00 2.42 H new ATOM 0 HH22 ARG A 30 10.379 -6.405 -8.020 1.00 2.42 H new ATOM 446 N GLY A 31 7.820 -13.384 -9.696 1.00 23.33 N ATOM 447 CA GLY A 31 8.646 -14.494 -9.257 1.00 31.20 C ATOM 448 C GLY A 31 9.185 -14.297 -7.854 1.00 13.11 C ATOM 449 O GLY A 31 9.640 -15.246 -7.218 1.00 34.35 O ATOM 0 H GLY A 31 8.134 -12.929 -10.553 1.00 23.33 H new ATOM 0 HA2 GLY A 31 8.062 -15.414 -9.293 1.00 31.20 H new ATOM 0 HA3 GLY A 31 9.479 -14.619 -9.949 1.00 31.20 H new ATOM 453 N ASN A 32 9.135 -13.060 -7.371 1.00 51.42 N ATOM 454 CA ASN A 32 9.624 -12.740 -6.035 1.00 22.31 C ATOM 455 C ASN A 32 8.927 -13.595 -4.981 1.00 75.34 C ATOM 456 O ASN A 32 9.346 -13.640 -3.826 1.00 20.12 O ATOM 457 CB ASN A 32 9.406 -11.257 -5.730 1.00 50.12 C ATOM 458 CG ASN A 32 8.231 -11.025 -4.799 1.00 45.54 C ATOM 459 OD1 ASN A 32 7.118 -10.747 -5.245 1.00 33.15 O ATOM 460 ND2 ASN A 32 8.476 -11.137 -3.499 1.00 2.00 N ATOM 0 H ASN A 32 8.761 -12.263 -7.885 1.00 51.42 H new ATOM 0 HA ASN A 32 10.692 -12.957 -6.005 1.00 22.31 H new ATOM 0 HB2 ASN A 32 10.309 -10.845 -5.280 1.00 50.12 H new ATOM 0 HB3 ASN A 32 9.239 -10.718 -6.662 1.00 50.12 H new ATOM 0 HD21 ASN A 32 7.725 -10.991 -2.824 1.00 2.00 H new ATOM 0 HD22 ASN A 32 9.415 -11.369 -3.175 1.00 2.00 H new ATOM 467 N GLY A 33 7.858 -14.274 -5.390 1.00 3.30 N ATOM 468 CA GLY A 33 7.120 -15.119 -4.470 1.00 14.40 C ATOM 469 C GLY A 33 6.077 -14.348 -3.685 1.00 32.01 C ATOM 470 O GLY A 33 5.799 -14.667 -2.529 1.00 3.25 O ATOM 0 H GLY A 33 7.491 -14.253 -6.341 1.00 3.30 H new ATOM 0 HA2 GLY A 33 6.633 -15.919 -5.027 1.00 14.40 H new ATOM 0 HA3 GLY A 33 7.816 -15.591 -3.777 1.00 14.40 H new ATOM 474 N TYR A 34 5.499 -13.330 -4.313 1.00 73.30 N ATOM 475 CA TYR A 34 4.483 -12.509 -3.664 1.00 65.13 C ATOM 476 C TYR A 34 4.008 -11.396 -4.593 1.00 0.10 C ATOM 477 O TYR A 34 4.658 -11.083 -5.591 1.00 22.41 O ATOM 478 CB TYR A 34 5.034 -11.908 -2.370 1.00 22.21 C ATOM 479 CG TYR A 34 4.189 -10.783 -1.817 1.00 34.32 C ATOM 480 CD1 TYR A 34 3.060 -11.048 -1.051 1.00 2.13 C ATOM 481 CD2 TYR A 34 4.519 -9.456 -2.060 1.00 0.34 C ATOM 482 CE1 TYR A 34 2.284 -10.023 -0.544 1.00 65.21 C ATOM 483 CE2 TYR A 34 3.750 -8.425 -1.556 1.00 11.52 C ATOM 484 CZ TYR A 34 2.633 -8.713 -0.799 1.00 65.41 C ATOM 485 OH TYR A 34 1.864 -7.690 -0.295 1.00 41.10 O ATOM 0 H TYR A 34 5.716 -13.053 -5.270 1.00 73.30 H new ATOM 0 HA TYR A 34 3.632 -13.148 -3.427 1.00 65.13 H new ATOM 0 HB2 TYR A 34 5.114 -12.694 -1.619 1.00 22.21 H new ATOM 0 HB3 TYR A 34 6.043 -11.538 -2.552 1.00 22.21 H new ATOM 0 HD1 TYR A 34 2.784 -12.072 -0.849 1.00 2.13 H new ATOM 0 HD2 TYR A 34 5.392 -9.226 -2.653 1.00 0.34 H new ATOM 0 HE1 TYR A 34 1.409 -10.246 0.049 1.00 65.21 H new ATOM 0 HE2 TYR A 34 4.022 -7.399 -1.754 1.00 11.52 H new ATOM 0 HH TYR A 34 2.247 -6.829 -0.565 1.00 41.10 H new ATOM 495 N CYS A 35 2.869 -10.800 -4.257 1.00 31.13 N ATOM 496 CA CYS A 35 2.304 -9.721 -5.058 1.00 71.32 C ATOM 497 C CYS A 35 3.130 -8.446 -4.914 1.00 61.50 C ATOM 498 O CYS A 35 2.683 -7.468 -4.317 1.00 74.31 O ATOM 499 CB CYS A 35 0.856 -9.454 -4.643 1.00 0.53 C ATOM 500 SG CYS A 35 -0.024 -8.284 -5.727 1.00 14.22 S ATOM 0 H CYS A 35 2.319 -11.047 -3.434 1.00 31.13 H new ATOM 0 HA CYS A 35 2.324 -10.029 -6.103 1.00 71.32 H new ATOM 0 HB2 CYS A 35 0.313 -10.399 -4.629 1.00 0.53 H new ATOM 0 HB3 CYS A 35 0.847 -9.066 -3.624 1.00 0.53 H new ATOM 0 HG CYS A 35 -0.955 -8.914 -6.380 1.00 14.22 H new ATOM 505 N GLY A 36 4.340 -8.466 -5.466 1.00 54.11 N ATOM 506 CA GLY A 36 5.209 -7.307 -5.388 1.00 43.35 C ATOM 507 C GLY A 36 4.960 -6.319 -6.511 1.00 11.44 C ATOM 508 O GLY A 36 4.796 -6.710 -7.666 1.00 45.12 O ATOM 0 H GLY A 36 4.733 -9.264 -5.965 1.00 54.11 H new ATOM 0 HA2 GLY A 36 5.060 -6.809 -4.430 1.00 43.35 H new ATOM 0 HA3 GLY A 36 6.249 -7.633 -5.419 1.00 43.35 H new