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 -58:sc= -23.5! USER MOD Set 1.2: A 35 CYS SG : rot -60:sc= -20.2! USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 31:sc= 0.735 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0305 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -4.72 K(o=-4.7,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.709 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 0.031 -0.591 -2.404 1.00 32.45 N ATOM 9 CA CYS A 2 -0.923 -0.584 -3.506 1.00 32.31 C ATOM 10 C CYS A 2 -2.352 -0.451 -2.988 1.00 33.34 C ATOM 11 O CYS A 2 -2.590 -0.473 -1.780 1.00 23.04 O ATOM 12 CB CYS A 2 -0.786 -1.863 -4.334 1.00 74.15 C ATOM 13 SG CYS A 2 -0.214 -3.308 -3.384 1.00 1.45 S ATOM 0 HA CYS A 2 -0.703 0.276 -4.139 1.00 32.31 H new ATOM 0 HB2 CYS A 2 -1.751 -2.097 -4.784 1.00 74.15 H new ATOM 0 HB3 CYS A 2 -0.089 -1.680 -5.152 1.00 74.15 H new ATOM 18 N ILE A 3 -3.300 -0.314 -3.909 1.00 65.13 N ATOM 19 CA ILE A 3 -4.705 -0.179 -3.546 1.00 24.22 C ATOM 20 C ILE A 3 -5.563 0.117 -4.771 1.00 13.14 C ATOM 21 O ILE A 3 -5.451 1.182 -5.379 1.00 4.44 O ATOM 22 CB ILE A 3 -4.912 0.937 -2.505 1.00 52.01 C ATOM 23 CG1 ILE A 3 -6.402 1.248 -2.349 1.00 51.22 C ATOM 24 CG2 ILE A 3 -4.144 2.187 -2.908 1.00 61.34 C ATOM 25 CD1 ILE A 3 -7.242 0.033 -2.024 1.00 54.10 C ATOM 0 H ILE A 3 -3.120 -0.294 -4.913 1.00 65.13 H new ATOM 0 HA ILE A 3 -5.012 -1.131 -3.112 1.00 24.22 H new ATOM 0 HB ILE A 3 -4.529 0.593 -1.544 1.00 52.01 H new ATOM 0 HG12 ILE A 3 -6.529 1.989 -1.560 1.00 51.22 H new ATOM 0 HG13 ILE A 3 -6.770 1.698 -3.271 1.00 51.22 H new ATOM 0 HG21 ILE A 3 -4.301 2.966 -2.162 1.00 61.34 H new ATOM 0 HG22 ILE A 3 -3.081 1.956 -2.973 1.00 61.34 H new ATOM 0 HG23 ILE A 3 -4.500 2.536 -3.878 1.00 61.34 H new ATOM 0 HD11 ILE A 3 -8.287 0.328 -1.928 1.00 54.10 H new ATOM 0 HD12 ILE A 3 -7.145 -0.701 -2.824 1.00 54.10 H new ATOM 0 HD13 ILE A 3 -6.901 -0.405 -1.086 1.00 54.10 H new ATOM 37 N LEU A 4 -6.423 -0.831 -5.127 1.00 22.11 N ATOM 38 CA LEU A 4 -7.304 -0.672 -6.279 1.00 4.22 C ATOM 39 C LEU A 4 -8.235 -1.871 -6.422 1.00 15.23 C ATOM 40 O LEU A 4 -8.352 -2.454 -7.499 1.00 12.33 O ATOM 41 CB LEU A 4 -6.479 -0.497 -7.556 1.00 14.04 C ATOM 42 CG LEU A 4 -7.085 0.410 -8.627 1.00 14.53 C ATOM 43 CD1 LEU A 4 -6.142 1.559 -8.950 1.00 30.32 C ATOM 44 CD2 LEU A 4 -7.407 -0.387 -9.882 1.00 70.40 C ATOM 0 H LEU A 4 -6.529 -1.718 -4.635 1.00 22.11 H new ATOM 0 HA LEU A 4 -7.911 0.219 -6.121 1.00 4.22 H new ATOM 0 HB2 LEU A 4 -5.502 -0.099 -7.282 1.00 14.04 H new ATOM 0 HB3 LEU A 4 -6.311 -1.481 -7.994 1.00 14.04 H new ATOM 0 HG LEU A 4 -8.014 0.828 -8.238 1.00 14.53 H new ATOM 0 HD11 LEU A 4 -6.590 2.194 -9.714 1.00 30.32 H new ATOM 0 HD12 LEU A 4 -5.963 2.147 -8.050 1.00 30.32 H new ATOM 0 HD13 LEU A 4 -5.196 1.161 -9.318 1.00 30.32 H new ATOM 0 HD21 LEU A 4 -7.837 0.275 -10.633 1.00 70.40 H new ATOM 0 HD22 LEU A 4 -6.493 -0.834 -10.273 1.00 70.40 H new ATOM 0 HD23 LEU A 4 -8.121 -1.174 -9.640 1.00 70.40 H new ATOM 56 N ASN A 5 -8.899 -2.232 -5.328 1.00 25.11 N ATOM 57 CA ASN A 5 -9.822 -3.361 -5.332 1.00 10.12 C ATOM 58 C ASN A 5 -9.065 -4.683 -5.418 1.00 10.32 C ATOM 59 O ASN A 5 -8.939 -5.269 -6.492 1.00 30.31 O ATOM 60 CB ASN A 5 -10.799 -3.243 -6.503 1.00 54.10 C ATOM 61 CG ASN A 5 -12.114 -3.948 -6.232 1.00 34.01 C ATOM 62 OD1 ASN A 5 -12.361 -5.042 -6.740 1.00 12.11 O ATOM 63 ND2 ASN A 5 -12.966 -3.323 -5.428 1.00 11.53 N ATOM 0 H ASN A 5 -8.815 -1.759 -4.428 1.00 25.11 H new ATOM 0 HA ASN A 5 -10.382 -3.344 -4.397 1.00 10.12 H new ATOM 0 HB2 ASN A 5 -10.990 -2.190 -6.708 1.00 54.10 H new ATOM 0 HB3 ASN A 5 -10.342 -3.664 -7.398 1.00 54.10 H new ATOM 0 HD21 ASN A 5 -13.867 -3.749 -5.209 1.00 11.53 H new ATOM 0 HD22 ASN A 5 -12.720 -2.417 -5.029 1.00 11.53 H new ATOM 70 N GLY A 6 -8.563 -5.146 -4.277 1.00 61.42 N ATOM 71 CA GLY A 6 -7.825 -6.396 -4.245 1.00 51.31 C ATOM 72 C GLY A 6 -7.249 -6.694 -2.875 1.00 52.20 C ATOM 73 O GLY A 6 -7.560 -6.008 -1.901 1.00 34.31 O ATOM 0 H GLY A 6 -8.654 -4.678 -3.375 1.00 61.42 H new ATOM 0 HA2 GLY A 6 -8.484 -7.211 -4.544 1.00 51.31 H new ATOM 0 HA3 GLY A 6 -7.016 -6.356 -4.975 1.00 51.31 H new ATOM 77 N ARG A 7 -6.408 -7.720 -2.799 1.00 33.11 N ATOM 78 CA ARG A 7 -5.790 -8.109 -1.537 1.00 60.22 C ATOM 79 C ARG A 7 -4.345 -7.624 -1.468 1.00 21.24 C ATOM 80 O ARG A 7 -3.407 -8.420 -1.533 1.00 11.22 O ATOM 81 CB ARG A 7 -5.838 -9.629 -1.369 1.00 2.03 C ATOM 82 CG ARG A 7 -7.226 -10.219 -1.554 1.00 12.10 C ATOM 83 CD ARG A 7 -7.391 -11.511 -0.770 1.00 75.50 C ATOM 84 NE ARG A 7 -8.764 -12.008 -0.816 1.00 12.31 N ATOM 85 CZ ARG A 7 -9.193 -13.048 -0.110 1.00 75.24 C ATOM 86 NH1 ARG A 7 -8.361 -13.699 0.691 1.00 14.52 N ATOM 87 NH2 ARG A 7 -10.458 -13.440 -0.206 1.00 3.23 N ATOM 0 H ARG A 7 -6.139 -8.297 -3.596 1.00 33.11 H new ATOM 0 HA ARG A 7 -6.351 -7.643 -0.727 1.00 60.22 H new ATOM 0 HB2 ARG A 7 -5.159 -10.087 -2.088 1.00 2.03 H new ATOM 0 HB3 ARG A 7 -5.472 -9.888 -0.375 1.00 2.03 H new ATOM 0 HG2 ARG A 7 -7.976 -9.497 -1.230 1.00 12.10 H new ATOM 0 HG3 ARG A 7 -7.404 -10.409 -2.612 1.00 12.10 H new ATOM 0 HD2 ARG A 7 -6.718 -12.268 -1.173 1.00 75.50 H new ATOM 0 HD3 ARG A 7 -7.100 -11.345 0.267 1.00 75.50 H new ATOM 0 HE ARG A 7 -9.430 -11.530 -1.424 1.00 12.31 H new ATOM 0 HH11 ARG A 7 -7.388 -13.402 0.766 1.00 14.52 H new ATOM 0 HH12 ARG A 7 -8.694 -14.497 1.232 1.00 14.52 H new ATOM 0 HH21 ARG A 7 -11.101 -12.942 -0.822 1.00 3.23 H new ATOM 0 HH22 ARG A 7 -10.787 -14.239 0.336 1.00 3.23 H new ATOM 101 N THR A 8 -4.172 -6.313 -1.335 1.00 41.31 N ATOM 102 CA THR A 8 -2.842 -5.721 -1.258 1.00 72.04 C ATOM 103 C THR A 8 -2.124 -6.146 0.017 1.00 12.14 C ATOM 104 O THR A 8 -2.509 -5.751 1.118 1.00 22.23 O ATOM 105 CB THR A 8 -2.908 -4.183 -1.309 1.00 41.11 C ATOM 106 OG1 THR A 8 -3.695 -3.690 -0.219 1.00 50.02 O ATOM 107 CG2 THR A 8 -3.504 -3.710 -2.626 1.00 50.13 C ATOM 0 H THR A 8 -4.937 -5.640 -1.278 1.00 41.31 H new ATOM 0 HA THR A 8 -2.285 -6.082 -2.122 1.00 72.04 H new ATOM 0 HB THR A 8 -1.893 -3.795 -1.228 1.00 41.11 H new ATOM 0 HG1 THR A 8 -3.610 -4.296 0.546 1.00 50.02 H new ATOM 0 HG21 THR A 8 -3.540 -2.621 -2.639 1.00 50.13 H new ATOM 0 HG22 THR A 8 -2.886 -4.062 -3.452 1.00 50.13 H new ATOM 0 HG23 THR A 8 -4.513 -4.108 -2.732 1.00 50.13 H new ATOM 115 N ASP A 9 -1.079 -6.951 -0.138 1.00 34.52 N ATOM 116 CA ASP A 9 -0.306 -7.429 1.003 1.00 42.43 C ATOM 117 C ASP A 9 -1.226 -7.865 2.139 1.00 64.43 C ATOM 118 O ASP A 9 -1.428 -7.130 3.106 1.00 44.11 O ATOM 119 CB ASP A 9 0.647 -6.337 1.492 1.00 21.13 C ATOM 120 CG ASP A 9 1.755 -6.886 2.370 1.00 75.30 C ATOM 121 OD1 ASP A 9 1.906 -8.124 2.428 1.00 31.43 O ATOM 122 OD2 ASP A 9 2.469 -6.078 2.999 1.00 24.23 O ATOM 0 H ASP A 9 -0.747 -7.286 -1.042 1.00 34.52 H new ATOM 0 HA ASP A 9 0.276 -8.292 0.681 1.00 42.43 H new ATOM 0 HB2 ASP A 9 1.086 -5.830 0.633 1.00 21.13 H new ATOM 0 HB3 ASP A 9 0.083 -5.589 2.049 1.00 21.13 H new ATOM 127 N LEU A 10 -1.781 -9.066 2.015 1.00 54.53 N ATOM 128 CA LEU A 10 -2.681 -9.601 3.031 1.00 52.43 C ATOM 129 C LEU A 10 -2.094 -10.854 3.672 1.00 14.23 C ATOM 130 O LEU A 10 -0.956 -11.230 3.396 1.00 31.12 O ATOM 131 CB LEU A 10 -4.045 -9.920 2.415 1.00 1.54 C ATOM 132 CG LEU A 10 -5.263 -9.387 3.171 1.00 51.14 C ATOM 133 CD1 LEU A 10 -5.810 -8.141 2.491 1.00 60.33 C ATOM 134 CD2 LEU A 10 -6.339 -10.458 3.270 1.00 31.34 C ATOM 0 H LEU A 10 -1.624 -9.687 1.222 1.00 54.53 H new ATOM 0 HA LEU A 10 -2.807 -8.844 3.805 1.00 52.43 H new ATOM 0 HB2 LEU A 10 -4.067 -9.519 1.402 1.00 1.54 H new ATOM 0 HB3 LEU A 10 -4.139 -11.003 2.331 1.00 1.54 H new ATOM 0 HG LEU A 10 -4.951 -9.118 4.180 1.00 51.14 H new ATOM 0 HD11 LEU A 10 -6.676 -7.776 3.043 1.00 60.33 H new ATOM 0 HD12 LEU A 10 -5.040 -7.369 2.472 1.00 60.33 H new ATOM 0 HD13 LEU A 10 -6.106 -8.384 1.470 1.00 60.33 H new ATOM 0 HD21 LEU A 10 -7.198 -10.062 3.811 1.00 31.34 H new ATOM 0 HD22 LEU A 10 -6.647 -10.758 2.268 1.00 31.34 H new ATOM 0 HD23 LEU A 10 -5.943 -11.323 3.802 1.00 31.34 H new ATOM 146 N GLY A 11 -2.881 -11.498 4.529 1.00 11.34 N ATOM 147 CA GLY A 11 -2.423 -12.703 5.195 1.00 30.12 C ATOM 148 C GLY A 11 -1.932 -13.754 4.219 1.00 13.20 C ATOM 149 O GLY A 11 -0.729 -13.986 4.097 1.00 30.33 O ATOM 0 H GLY A 11 -3.827 -11.206 4.774 1.00 11.34 H new ATOM 0 HA2 GLY A 11 -1.619 -12.449 5.886 1.00 30.12 H new ATOM 0 HA3 GLY A 11 -3.237 -13.117 5.791 1.00 30.12 H new ATOM 153 N THR A 12 -2.866 -14.393 3.521 1.00 21.21 N ATOM 154 CA THR A 12 -2.523 -15.427 2.553 1.00 25.10 C ATOM 155 C THR A 12 -1.688 -14.857 1.412 1.00 3.43 C ATOM 156 O THR A 12 -0.704 -15.463 0.986 1.00 43.21 O ATOM 157 CB THR A 12 -3.784 -16.091 1.969 1.00 42.11 C ATOM 158 OG1 THR A 12 -4.832 -15.124 1.841 1.00 42.43 O ATOM 159 CG2 THR A 12 -4.250 -17.238 2.853 1.00 55.32 C ATOM 0 H THR A 12 -3.866 -14.212 3.608 1.00 21.21 H new ATOM 0 HA THR A 12 -1.940 -16.178 3.086 1.00 25.10 H new ATOM 0 HB THR A 12 -3.536 -16.489 0.985 1.00 42.11 H new ATOM 0 HG1 THR A 12 -5.630 -15.554 1.467 1.00 42.43 H new ATOM 0 HG21 THR A 12 -5.142 -17.692 2.420 1.00 55.32 H new ATOM 0 HG22 THR A 12 -3.461 -17.986 2.924 1.00 55.32 H new ATOM 0 HG23 THR A 12 -4.482 -16.859 3.848 1.00 55.32 H new ATOM 167 N LEU A 13 -2.085 -13.688 0.922 1.00 40.22 N ATOM 168 CA LEU A 13 -1.372 -13.034 -0.170 1.00 71.23 C ATOM 169 C LEU A 13 0.007 -12.565 0.283 1.00 73.10 C ATOM 170 O LEU A 13 0.826 -12.135 -0.530 1.00 24.12 O ATOM 171 CB LEU A 13 -2.181 -11.846 -0.695 1.00 24.33 C ATOM 172 CG LEU A 13 -1.548 -11.057 -1.841 1.00 65.12 C ATOM 173 CD1 LEU A 13 -0.588 -10.008 -1.301 1.00 53.21 C ATOM 174 CD2 LEU A 13 -0.830 -11.994 -2.801 1.00 70.45 C ATOM 0 H LEU A 13 -2.897 -13.173 1.263 1.00 40.22 H new ATOM 0 HA LEU A 13 -1.242 -13.760 -0.972 1.00 71.23 H new ATOM 0 HB2 LEU A 13 -3.153 -12.212 -1.026 1.00 24.33 H new ATOM 0 HB3 LEU A 13 -2.363 -11.162 0.134 1.00 24.33 H new ATOM 0 HG LEU A 13 -2.342 -10.547 -2.387 1.00 65.12 H new ATOM 0 HD11 LEU A 13 -0.147 -9.456 -2.131 1.00 53.21 H new ATOM 0 HD12 LEU A 13 -1.129 -9.318 -0.654 1.00 53.21 H new ATOM 0 HD13 LEU A 13 0.202 -10.497 -0.730 1.00 53.21 H new ATOM 0 HD21 LEU A 13 -0.385 -11.415 -3.610 1.00 70.45 H new ATOM 0 HD22 LEU A 13 -0.047 -12.532 -2.267 1.00 70.45 H new ATOM 0 HD23 LEU A 13 -1.543 -12.708 -3.214 1.00 70.45 H new ATOM 186 N LEU A 14 0.257 -12.652 1.585 1.00 61.43 N ATOM 187 CA LEU A 14 1.538 -12.239 2.147 1.00 62.02 C ATOM 188 C LEU A 14 2.697 -12.753 1.298 1.00 54.54 C ATOM 189 O LEU A 14 3.758 -12.131 1.235 1.00 33.25 O ATOM 190 CB LEU A 14 1.677 -12.751 3.582 1.00 52.33 C ATOM 191 CG LEU A 14 3.020 -12.485 4.262 1.00 21.32 C ATOM 192 CD1 LEU A 14 3.001 -11.142 4.975 1.00 43.12 C ATOM 193 CD2 LEU A 14 3.354 -13.604 5.238 1.00 31.10 C ATOM 0 H LEU A 14 -0.410 -13.005 2.271 1.00 61.43 H new ATOM 0 HA LEU A 14 1.570 -11.149 2.151 1.00 62.02 H new ATOM 0 HB2 LEU A 14 0.891 -12.298 4.186 1.00 52.33 H new ATOM 0 HB3 LEU A 14 1.499 -13.826 3.582 1.00 52.33 H new ATOM 0 HG LEU A 14 3.794 -12.455 3.495 1.00 21.32 H new ATOM 0 HD11 LEU A 14 3.965 -10.970 5.453 1.00 43.12 H new ATOM 0 HD12 LEU A 14 2.808 -10.349 4.252 1.00 43.12 H new ATOM 0 HD13 LEU A 14 2.216 -11.143 5.731 1.00 43.12 H new ATOM 0 HD21 LEU A 14 4.313 -13.398 5.713 1.00 31.10 H new ATOM 0 HD22 LEU A 14 2.577 -13.666 6.000 1.00 31.10 H new ATOM 0 HD23 LEU A 14 3.411 -14.551 4.701 1.00 31.10 H new ATOM 205 N PHE A 15 2.485 -13.890 0.643 1.00 0.51 N ATOM 206 CA PHE A 15 3.511 -14.486 -0.204 1.00 61.31 C ATOM 207 C PHE A 15 2.900 -15.503 -1.164 1.00 41.54 C ATOM 208 O PHE A 15 1.689 -15.723 -1.163 1.00 70.43 O ATOM 209 CB PHE A 15 4.583 -15.160 0.655 1.00 43.12 C ATOM 210 CG PHE A 15 5.530 -14.190 1.302 1.00 12.30 C ATOM 211 CD1 PHE A 15 6.281 -13.317 0.532 1.00 4.42 C ATOM 212 CD2 PHE A 15 5.667 -14.150 2.680 1.00 24.41 C ATOM 213 CE1 PHE A 15 7.154 -12.424 1.125 1.00 14.53 C ATOM 214 CE2 PHE A 15 6.538 -13.259 3.279 1.00 72.00 C ATOM 215 CZ PHE A 15 7.281 -12.394 2.500 1.00 1.24 C ATOM 0 H PHE A 15 1.612 -14.417 0.683 1.00 0.51 H new ATOM 0 HA PHE A 15 3.971 -13.690 -0.789 1.00 61.31 H new ATOM 0 HB2 PHE A 15 4.097 -15.752 1.430 1.00 43.12 H new ATOM 0 HB3 PHE A 15 5.152 -15.852 0.035 1.00 43.12 H new ATOM 0 HD1 PHE A 15 6.183 -13.334 -0.543 1.00 4.42 H new ATOM 0 HD2 PHE A 15 5.086 -14.823 3.294 1.00 24.41 H new ATOM 0 HE1 PHE A 15 7.736 -11.750 0.514 1.00 14.53 H new ATOM 0 HE2 PHE A 15 6.637 -13.239 4.354 1.00 72.00 H new ATOM 0 HZ PHE A 15 7.960 -11.695 2.965 1.00 1.24 H new ATOM 225 N ARG A 16 3.747 -16.118 -1.983 1.00 42.52 N ATOM 226 CA ARG A 16 3.292 -17.109 -2.950 1.00 55.12 C ATOM 227 C ARG A 16 2.094 -16.588 -3.739 1.00 74.31 C ATOM 228 O ARG A 16 1.291 -17.366 -4.256 1.00 20.44 O ATOM 229 CB ARG A 16 2.921 -18.412 -2.240 1.00 73.21 C ATOM 230 CG ARG A 16 2.610 -19.557 -3.191 1.00 4.21 C ATOM 231 CD ARG A 16 1.222 -20.126 -2.943 1.00 41.24 C ATOM 232 NE ARG A 16 1.143 -21.544 -3.284 1.00 50.33 N ATOM 233 CZ ARG A 16 1.559 -22.517 -2.481 1.00 54.14 C ATOM 234 NH1 ARG A 16 2.079 -22.227 -1.297 1.00 45.22 N ATOM 235 NH2 ARG A 16 1.453 -23.784 -2.863 1.00 1.55 N ATOM 0 H ARG A 16 4.752 -15.947 -1.996 1.00 42.52 H new ATOM 0 HA ARG A 16 4.108 -17.302 -3.647 1.00 55.12 H new ATOM 0 HB2 ARG A 16 3.742 -18.706 -1.587 1.00 73.21 H new ATOM 0 HB3 ARG A 16 2.055 -18.235 -1.603 1.00 73.21 H new ATOM 0 HG2 ARG A 16 2.682 -19.206 -4.220 1.00 4.21 H new ATOM 0 HG3 ARG A 16 3.354 -20.344 -3.070 1.00 4.21 H new ATOM 0 HD2 ARG A 16 0.956 -19.990 -1.895 1.00 41.24 H new ATOM 0 HD3 ARG A 16 0.492 -19.570 -3.532 1.00 41.24 H new ATOM 0 HE ARG A 16 0.747 -21.801 -4.188 1.00 50.33 H new ATOM 0 HH11 ARG A 16 2.161 -21.255 -1.000 1.00 45.22 H new ATOM 0 HH12 ARG A 16 2.398 -22.976 -0.683 1.00 45.22 H new ATOM 0 HH21 ARG A 16 1.052 -24.010 -3.773 1.00 1.55 H new ATOM 0 HH22 ARG A 16 1.772 -24.531 -2.246 1.00 1.55 H new ATOM 249 N CYS A 17 1.979 -15.267 -3.828 1.00 31.44 N ATOM 250 CA CYS A 17 0.879 -14.642 -4.552 1.00 43.30 C ATOM 251 C CYS A 17 0.087 -15.680 -5.341 1.00 43.05 C ATOM 252 O CYS A 17 0.527 -16.143 -6.394 1.00 44.30 O ATOM 253 CB CYS A 17 1.412 -13.563 -5.498 1.00 22.53 C ATOM 254 SG CYS A 17 2.760 -14.128 -6.585 1.00 72.55 S ATOM 0 H CYS A 17 2.635 -14.609 -3.407 1.00 31.44 H new ATOM 0 HA CYS A 17 0.213 -14.180 -3.823 1.00 43.30 H new ATOM 0 HB2 CYS A 17 0.591 -13.198 -6.115 1.00 22.53 H new ATOM 0 HB3 CYS A 17 1.766 -12.719 -4.906 1.00 22.53 H new ATOM 259 N ARG A 18 -1.083 -16.041 -4.826 1.00 10.05 N ATOM 260 CA ARG A 18 -1.936 -17.025 -5.481 1.00 51.21 C ATOM 261 C ARG A 18 -2.286 -16.582 -6.899 1.00 34.13 C ATOM 262 O ARG A 18 -2.724 -17.387 -7.721 1.00 20.42 O ATOM 263 CB ARG A 18 -3.216 -17.241 -4.672 1.00 32.20 C ATOM 264 CG ARG A 18 -3.580 -16.064 -3.781 1.00 60.53 C ATOM 265 CD ARG A 18 -3.099 -16.276 -2.354 1.00 72.43 C ATOM 266 NE ARG A 18 -3.450 -17.601 -1.849 1.00 74.04 N ATOM 267 CZ ARG A 18 -2.771 -18.228 -0.895 1.00 14.40 C ATOM 268 NH1 ARG A 18 -1.711 -17.653 -0.345 1.00 0.43 N ATOM 269 NH2 ARG A 18 -3.153 -19.432 -0.489 1.00 12.33 N ATOM 0 H ARG A 18 -1.462 -15.667 -3.956 1.00 10.05 H new ATOM 0 HA ARG A 18 -1.387 -17.965 -5.537 1.00 51.21 H new ATOM 0 HB2 ARG A 18 -4.041 -17.435 -5.358 1.00 32.20 H new ATOM 0 HB3 ARG A 18 -3.099 -18.131 -4.054 1.00 32.20 H new ATOM 0 HG2 ARG A 18 -3.139 -15.152 -4.183 1.00 60.53 H new ATOM 0 HG3 ARG A 18 -4.661 -15.924 -3.785 1.00 60.53 H new ATOM 0 HD2 ARG A 18 -2.017 -16.147 -2.313 1.00 72.43 H new ATOM 0 HD3 ARG A 18 -3.535 -15.514 -1.708 1.00 72.43 H new ATOM 0 HE ARG A 18 -4.261 -18.071 -2.251 1.00 74.04 H new ATOM 0 HH11 ARG A 18 -1.415 -16.727 -0.654 1.00 0.43 H new ATOM 0 HH12 ARG A 18 -1.191 -18.136 0.387 1.00 0.43 H new ATOM 0 HH21 ARG A 18 -3.969 -19.877 -0.910 1.00 12.33 H new ATOM 0 HH22 ARG A 18 -2.631 -19.913 0.244 1.00 12.33 H new ATOM 283 N ARG A 19 -2.091 -15.297 -7.177 1.00 74.31 N ATOM 284 CA ARG A 19 -2.388 -14.747 -8.494 1.00 72.32 C ATOM 285 C ARG A 19 -2.363 -13.222 -8.465 1.00 10.13 C ATOM 286 O ARG A 19 -2.697 -12.605 -7.453 1.00 24.12 O ATOM 287 CB ARG A 19 -3.755 -15.236 -8.978 1.00 65.24 C ATOM 288 CG ARG A 19 -4.191 -14.617 -10.296 1.00 60.22 C ATOM 289 CD ARG A 19 -4.775 -15.661 -11.235 1.00 51.35 C ATOM 290 NE ARG A 19 -4.973 -15.134 -12.583 1.00 61.43 N ATOM 291 CZ ARG A 19 -3.991 -14.982 -13.464 1.00 65.03 C ATOM 292 NH1 ARG A 19 -2.748 -15.315 -13.141 1.00 54.33 N ATOM 293 NH2 ARG A 19 -4.250 -14.496 -14.672 1.00 22.53 N ATOM 0 H ARG A 19 -1.729 -14.618 -6.508 1.00 74.31 H new ATOM 0 HA ARG A 19 -1.620 -15.093 -9.186 1.00 72.32 H new ATOM 0 HB2 ARG A 19 -3.726 -16.320 -9.087 1.00 65.24 H new ATOM 0 HB3 ARG A 19 -4.502 -15.012 -8.216 1.00 65.24 H new ATOM 0 HG2 ARG A 19 -4.932 -13.841 -10.107 1.00 60.22 H new ATOM 0 HG3 ARG A 19 -3.338 -14.134 -10.772 1.00 60.22 H new ATOM 0 HD2 ARG A 19 -4.110 -16.524 -11.277 1.00 51.35 H new ATOM 0 HD3 ARG A 19 -5.728 -16.012 -10.839 1.00 51.35 H new ATOM 0 HE ARG A 19 -5.917 -14.868 -12.863 1.00 61.43 H new ATOM 0 HH11 ARG A 19 -2.545 -15.689 -12.214 1.00 54.33 H new ATOM 0 HH12 ARG A 19 -1.996 -15.197 -13.820 1.00 54.33 H new ATOM 0 HH21 ARG A 19 -5.204 -14.239 -14.924 1.00 22.53 H new ATOM 0 HH22 ARG A 19 -3.495 -14.380 -15.348 1.00 22.53 H new ATOM 307 N ASP A 20 -1.965 -12.620 -9.580 1.00 70.42 N ATOM 308 CA ASP A 20 -1.897 -11.167 -9.683 1.00 24.32 C ATOM 309 C ASP A 20 -3.197 -10.527 -9.208 1.00 32.23 C ATOM 310 O ASP A 20 -3.231 -9.344 -8.870 1.00 30.14 O ATOM 311 CB ASP A 20 -1.605 -10.750 -11.125 1.00 52.30 C ATOM 312 CG ASP A 20 -0.931 -9.395 -11.210 1.00 43.43 C ATOM 313 OD1 ASP A 20 -1.265 -8.513 -10.392 1.00 34.22 O ATOM 314 OD2 ASP A 20 -0.069 -9.215 -12.096 1.00 64.32 O ATOM 0 H ASP A 20 -1.684 -13.116 -10.426 1.00 70.42 H new ATOM 0 HA ASP A 20 -1.087 -10.819 -9.042 1.00 24.32 H new ATOM 0 HB2 ASP A 20 -0.968 -11.499 -11.595 1.00 52.30 H new ATOM 0 HB3 ASP A 20 -2.537 -10.725 -11.689 1.00 52.30 H new ATOM 319 N SER A 21 -4.266 -11.317 -9.186 1.00 11.02 N ATOM 320 CA SER A 21 -5.571 -10.826 -8.757 1.00 25.11 C ATOM 321 C SER A 21 -5.494 -10.238 -7.351 1.00 52.54 C ATOM 322 O SER A 21 -6.260 -9.340 -7.000 1.00 32.11 O ATOM 323 CB SER A 21 -6.601 -11.956 -8.794 1.00 14.14 C ATOM 324 OG SER A 21 -7.896 -11.475 -8.477 1.00 74.23 O ATOM 0 H SER A 21 -4.254 -12.299 -9.460 1.00 11.02 H new ATOM 0 HA SER A 21 -5.881 -10.039 -9.445 1.00 25.11 H new ATOM 0 HB2 SER A 21 -6.611 -12.411 -9.784 1.00 14.14 H new ATOM 0 HB3 SER A 21 -6.316 -12.736 -8.088 1.00 14.14 H new ATOM 0 HG SER A 21 -8.537 -12.216 -8.509 1.00 74.23 H new ATOM 330 N ASP A 22 -4.565 -10.750 -6.552 1.00 41.42 N ATOM 331 CA ASP A 22 -4.386 -10.275 -5.185 1.00 33.21 C ATOM 332 C ASP A 22 -3.598 -8.969 -5.161 1.00 72.24 C ATOM 333 O ASP A 22 -3.318 -8.420 -4.096 1.00 1.15 O ATOM 334 CB ASP A 22 -3.669 -11.333 -4.345 1.00 33.22 C ATOM 335 CG ASP A 22 -3.803 -12.725 -4.930 1.00 32.42 C ATOM 336 OD1 ASP A 22 -4.950 -13.169 -5.151 1.00 42.41 O ATOM 337 OD2 ASP A 22 -2.761 -13.371 -5.167 1.00 74.42 O ATOM 0 H ASP A 22 -3.924 -11.494 -6.827 1.00 41.42 H new ATOM 0 HA ASP A 22 -5.372 -10.090 -4.759 1.00 33.21 H new ATOM 0 HB2 ASP A 22 -2.613 -11.075 -4.266 1.00 33.22 H new ATOM 0 HB3 ASP A 22 -4.075 -11.326 -3.334 1.00 33.22 H new ATOM 342 N CYS A 23 -3.243 -8.477 -6.343 1.00 65.55 N ATOM 343 CA CYS A 23 -2.485 -7.237 -6.460 1.00 33.12 C ATOM 344 C CYS A 23 -3.207 -6.242 -7.363 1.00 53.34 C ATOM 345 O CYS A 23 -2.955 -6.160 -8.566 1.00 22.33 O ATOM 346 CB CYS A 23 -1.086 -7.519 -7.009 1.00 65.32 C ATOM 347 SG CYS A 23 -0.526 -9.237 -6.772 1.00 41.42 S ATOM 0 H CYS A 23 -3.468 -8.919 -7.234 1.00 65.55 H new ATOM 0 HA CYS A 23 -2.396 -6.800 -5.465 1.00 33.12 H new ATOM 0 HB2 CYS A 23 -1.072 -7.287 -8.074 1.00 65.32 H new ATOM 0 HB3 CYS A 23 -0.376 -6.847 -6.527 1.00 65.32 H new ATOM 0 HG CYS A 23 -0.538 -9.526 -5.505 1.00 41.42 H new ATOM 352 N PRO A 24 -4.128 -5.466 -6.772 1.00 43.41 N ATOM 353 CA PRO A 24 -4.905 -4.461 -7.504 1.00 64.13 C ATOM 354 C PRO A 24 -4.051 -3.279 -7.949 1.00 3.53 C ATOM 355 O PRO A 24 -4.053 -2.904 -9.120 1.00 55.15 O ATOM 356 CB PRO A 24 -5.953 -4.010 -6.484 1.00 23.31 C ATOM 357 CG PRO A 24 -5.332 -4.283 -5.157 1.00 61.34 C ATOM 358 CD PRO A 24 -4.480 -5.509 -5.343 1.00 53.41 C ATOM 0 HA PRO A 24 -5.331 -4.865 -8.422 1.00 64.13 H new ATOM 0 HB2 PRO A 24 -6.189 -2.952 -6.600 1.00 23.31 H new ATOM 0 HB3 PRO A 24 -6.886 -4.560 -6.605 1.00 23.31 H new ATOM 0 HG2 PRO A 24 -4.731 -3.436 -4.826 1.00 61.34 H new ATOM 0 HG3 PRO A 24 -6.094 -4.449 -4.396 1.00 61.34 H new ATOM 0 HD2 PRO A 24 -3.593 -5.482 -4.710 1.00 53.41 H new ATOM 0 HD3 PRO A 24 -5.024 -6.419 -5.090 1.00 53.41 H new ATOM 366 N GLY A 25 -3.320 -2.694 -7.004 1.00 65.22 N ATOM 367 CA GLY A 25 -2.470 -1.560 -7.319 1.00 35.12 C ATOM 368 C GLY A 25 -1.258 -1.953 -8.140 1.00 34.33 C ATOM 369 O GLY A 25 -1.264 -2.983 -8.814 1.00 14.13 O ATOM 0 H GLY A 25 -3.301 -2.985 -6.027 1.00 65.22 H new ATOM 0 HA2 GLY A 25 -3.050 -0.816 -7.866 1.00 35.12 H new ATOM 0 HA3 GLY A 25 -2.140 -1.089 -6.393 1.00 35.12 H new ATOM 373 N ALA A 26 -0.216 -1.131 -8.085 1.00 12.53 N ATOM 374 CA ALA A 26 1.008 -1.398 -8.829 1.00 24.14 C ATOM 375 C ALA A 26 1.510 -2.815 -8.569 1.00 51.33 C ATOM 376 O ALA A 26 1.996 -3.488 -9.478 1.00 61.32 O ATOM 377 CB ALA A 26 2.080 -0.382 -8.464 1.00 3.31 C ATOM 0 H ALA A 26 -0.195 -0.274 -7.532 1.00 12.53 H new ATOM 0 HA ALA A 26 0.785 -1.308 -9.892 1.00 24.14 H new ATOM 0 HB1 ALA A 26 2.989 -0.594 -9.027 1.00 3.31 H new ATOM 0 HB2 ALA A 26 1.728 0.621 -8.706 1.00 3.31 H new ATOM 0 HB3 ALA A 26 2.292 -0.444 -7.397 1.00 3.31 H new ATOM 383 N CYS A 27 1.389 -3.261 -7.324 1.00 23.24 N ATOM 384 CA CYS A 27 1.831 -4.598 -6.944 1.00 3.54 C ATOM 385 C CYS A 27 1.297 -5.644 -7.917 1.00 30.42 C ATOM 386 O CYS A 27 0.214 -5.486 -8.482 1.00 23.13 O ATOM 387 CB CYS A 27 1.371 -4.925 -5.522 1.00 15.32 C ATOM 388 SG CYS A 27 -0.362 -4.478 -5.180 1.00 51.33 S ATOM 0 H CYS A 27 0.988 -2.716 -6.560 1.00 23.24 H new ATOM 0 HA CYS A 27 2.920 -4.618 -6.979 1.00 3.54 H new ATOM 0 HB2 CYS A 27 1.501 -5.993 -5.346 1.00 15.32 H new ATOM 0 HB3 CYS A 27 2.016 -4.404 -4.814 1.00 15.32 H new ATOM 393 N ILE A 28 2.063 -6.713 -8.107 1.00 24.01 N ATOM 394 CA ILE A 28 1.667 -7.786 -9.010 1.00 73.11 C ATOM 395 C ILE A 28 2.340 -9.101 -8.631 1.00 42.33 C ATOM 396 O ILE A 28 3.472 -9.114 -8.145 1.00 54.14 O ATOM 397 CB ILE A 28 2.012 -7.448 -10.472 1.00 43.13 C ATOM 398 CG1 ILE A 28 3.490 -7.072 -10.596 1.00 64.21 C ATOM 399 CG2 ILE A 28 1.129 -6.317 -10.978 1.00 33.15 C ATOM 400 CD1 ILE A 28 3.931 -6.816 -12.020 1.00 45.21 C ATOM 0 H ILE A 28 2.962 -6.859 -7.647 1.00 24.01 H new ATOM 0 HA ILE A 28 0.586 -7.894 -8.916 1.00 73.11 H new ATOM 0 HB ILE A 28 1.827 -8.330 -11.086 1.00 43.13 H new ATOM 0 HG12 ILE A 28 3.681 -6.180 -9.999 1.00 64.21 H new ATOM 0 HG13 ILE A 28 4.097 -7.873 -10.175 1.00 64.21 H new ATOM 0 HG21 ILE A 28 1.386 -6.090 -12.013 1.00 33.15 H new ATOM 0 HG22 ILE A 28 0.083 -6.619 -10.921 1.00 33.15 H new ATOM 0 HG23 ILE A 28 1.285 -5.431 -10.363 1.00 33.15 H new ATOM 0 HD11 ILE A 28 4.989 -6.555 -12.032 1.00 45.21 H new ATOM 0 HD12 ILE A 28 3.772 -7.714 -12.617 1.00 45.21 H new ATOM 0 HD13 ILE A 28 3.350 -5.994 -12.439 1.00 45.21 H new ATOM 412 N CYS A 29 1.638 -10.206 -8.858 1.00 41.24 N ATOM 413 CA CYS A 29 2.167 -11.527 -8.543 1.00 4.02 C ATOM 414 C CYS A 29 3.253 -11.930 -9.537 1.00 14.00 C ATOM 415 O CYS A 29 2.959 -12.331 -10.663 1.00 61.52 O ATOM 416 CB CYS A 29 1.043 -12.565 -8.550 1.00 2.33 C ATOM 417 SG CYS A 29 1.625 -14.291 -8.560 1.00 71.04 S ATOM 0 H CYS A 29 0.700 -10.212 -9.259 1.00 41.24 H new ATOM 0 HA CYS A 29 2.608 -11.486 -7.547 1.00 4.02 H new ATOM 0 HB2 CYS A 29 0.414 -12.410 -7.673 1.00 2.33 H new ATOM 0 HB3 CYS A 29 0.415 -12.399 -9.426 1.00 2.33 H new ATOM 422 N ARG A 30 4.507 -11.820 -9.112 1.00 0.00 N ATOM 423 CA ARG A 30 5.636 -12.172 -9.964 1.00 42.35 C ATOM 424 C ARG A 30 6.351 -13.412 -9.436 1.00 2.34 C ATOM 425 O ARG A 30 5.994 -13.947 -8.387 1.00 73.13 O ATOM 426 CB ARG A 30 6.619 -11.003 -10.054 1.00 13.41 C ATOM 427 CG ARG A 30 7.309 -10.685 -8.738 1.00 23.34 C ATOM 428 CD ARG A 30 6.610 -9.554 -8.000 1.00 71.21 C ATOM 429 NE ARG A 30 6.559 -8.331 -8.796 1.00 75.03 N ATOM 430 CZ ARG A 30 7.624 -7.585 -9.067 1.00 13.23 C ATOM 431 NH1 ARG A 30 8.817 -7.936 -8.607 1.00 51.34 N ATOM 432 NH2 ARG A 30 7.497 -6.485 -9.798 1.00 75.24 N ATOM 0 H ARG A 30 4.767 -11.490 -8.183 1.00 0.00 H new ATOM 0 HA ARG A 30 5.252 -12.392 -10.960 1.00 42.35 H new ATOM 0 HB2 ARG A 30 7.375 -11.232 -10.805 1.00 13.41 H new ATOM 0 HB3 ARG A 30 6.086 -10.117 -10.398 1.00 13.41 H new ATOM 0 HG2 ARG A 30 7.324 -11.576 -8.110 1.00 23.34 H new ATOM 0 HG3 ARG A 30 8.347 -10.410 -8.927 1.00 23.34 H new ATOM 0 HD2 ARG A 30 5.597 -9.861 -7.742 1.00 71.21 H new ATOM 0 HD3 ARG A 30 7.131 -9.356 -7.063 1.00 71.21 H new ATOM 0 HE ARG A 30 5.656 -8.033 -9.164 1.00 75.03 H new ATOM 0 HH11 ARG A 30 8.918 -8.780 -8.044 1.00 51.34 H new ATOM 0 HH12 ARG A 30 9.634 -7.362 -8.816 1.00 51.34 H new ATOM 0 HH21 ARG A 30 6.581 -6.211 -10.153 1.00 75.24 H new ATOM 0 HH22 ARG A 30 8.316 -5.913 -10.005 1.00 75.24 H new ATOM 446 N GLY A 31 7.364 -13.863 -10.170 1.00 33.22 N ATOM 447 CA GLY A 31 8.112 -15.037 -9.759 1.00 43.32 C ATOM 448 C GLY A 31 8.718 -14.884 -8.378 1.00 43.02 C ATOM 449 O GLY A 31 9.048 -15.873 -7.725 1.00 45.14 O ATOM 0 H GLY A 31 7.680 -13.437 -11.041 1.00 33.22 H new ATOM 0 HA2 GLY A 31 7.454 -15.906 -9.769 1.00 43.32 H new ATOM 0 HA3 GLY A 31 8.905 -15.230 -10.481 1.00 43.32 H new ATOM 453 N ASN A 32 8.866 -13.640 -7.933 1.00 23.51 N ATOM 454 CA ASN A 32 9.439 -13.362 -6.621 1.00 1.40 C ATOM 455 C ASN A 32 8.709 -14.141 -5.532 1.00 32.14 C ATOM 456 O ASN A 32 9.213 -14.296 -4.420 1.00 62.23 O ATOM 457 CB ASN A 32 9.375 -11.863 -6.321 1.00 53.45 C ATOM 458 CG ASN A 32 8.267 -11.515 -5.346 1.00 30.13 C ATOM 459 OD1 ASN A 32 7.178 -11.104 -5.747 1.00 32.35 O ATOM 460 ND2 ASN A 32 8.541 -11.679 -4.057 1.00 3.42 N ATOM 0 H ASN A 32 8.597 -12.810 -8.461 1.00 23.51 H new ATOM 0 HA ASN A 32 10.482 -13.680 -6.633 1.00 1.40 H new ATOM 0 HB2 ASN A 32 10.331 -11.536 -5.912 1.00 53.45 H new ATOM 0 HB3 ASN A 32 9.222 -11.315 -7.251 1.00 53.45 H new ATOM 0 HD21 ASN A 32 7.835 -11.462 -3.354 1.00 3.42 H new ATOM 0 HD22 ASN A 32 9.458 -12.022 -3.770 1.00 3.42 H new ATOM 467 N GLY A 33 7.517 -14.630 -5.860 1.00 33.55 N ATOM 468 CA GLY A 33 6.736 -15.388 -4.899 1.00 62.41 C ATOM 469 C GLY A 33 5.825 -14.507 -4.068 1.00 74.14 C ATOM 470 O GLY A 33 5.603 -14.771 -2.886 1.00 51.14 O ATOM 0 H GLY A 33 7.078 -14.515 -6.774 1.00 33.55 H new ATOM 0 HA2 GLY A 33 6.136 -16.129 -5.427 1.00 62.41 H new ATOM 0 HA3 GLY A 33 7.409 -15.934 -4.238 1.00 62.41 H new ATOM 474 N TYR A 34 5.296 -13.457 -4.686 1.00 42.33 N ATOM 475 CA TYR A 34 4.407 -12.531 -3.995 1.00 11.10 C ATOM 476 C TYR A 34 4.008 -11.375 -4.907 1.00 41.22 C ATOM 477 O TYR A 34 4.631 -11.142 -5.944 1.00 22.45 O ATOM 478 CB TYR A 34 5.081 -11.990 -2.733 1.00 34.23 C ATOM 479 CG TYR A 34 4.370 -10.799 -2.130 1.00 23.31 C ATOM 480 CD1 TYR A 34 3.280 -10.970 -1.285 1.00 45.42 C ATOM 481 CD2 TYR A 34 4.790 -9.503 -2.405 1.00 31.44 C ATOM 482 CE1 TYR A 34 2.628 -9.884 -0.733 1.00 62.41 C ATOM 483 CE2 TYR A 34 4.144 -8.412 -1.856 1.00 25.23 C ATOM 484 CZ TYR A 34 3.064 -8.608 -1.021 1.00 50.21 C ATOM 485 OH TYR A 34 2.418 -7.524 -0.472 1.00 33.11 O ATOM 0 H TYR A 34 5.468 -13.226 -5.665 1.00 42.33 H new ATOM 0 HA TYR A 34 3.506 -13.075 -3.713 1.00 11.10 H new ATOM 0 HB2 TYR A 34 5.134 -12.786 -1.990 1.00 34.23 H new ATOM 0 HB3 TYR A 34 6.107 -11.708 -2.971 1.00 34.23 H new ATOM 0 HD1 TYR A 34 2.937 -11.968 -1.056 1.00 45.42 H new ATOM 0 HD2 TYR A 34 5.635 -9.346 -3.059 1.00 31.44 H new ATOM 0 HE1 TYR A 34 1.781 -10.034 -0.079 1.00 62.41 H new ATOM 0 HE2 TYR A 34 4.483 -7.411 -2.080 1.00 25.23 H new ATOM 0 HH TYR A 34 2.850 -6.698 -0.774 1.00 33.11 H new ATOM 495 N CYS A 35 2.965 -10.652 -4.513 1.00 50.14 N ATOM 496 CA CYS A 35 2.481 -9.519 -5.293 1.00 72.32 C ATOM 497 C CYS A 35 3.463 -8.353 -5.226 1.00 70.22 C ATOM 498 O CYS A 35 3.154 -7.298 -4.674 1.00 32.43 O ATOM 499 CB CYS A 35 1.108 -9.074 -4.786 1.00 51.31 C ATOM 500 SG CYS A 35 -0.293 -9.826 -5.674 1.00 71.55 S ATOM 0 H CYS A 35 2.439 -10.831 -3.658 1.00 50.14 H new ATOM 0 HA CYS A 35 2.392 -9.836 -6.332 1.00 72.32 H new ATOM 0 HB2 CYS A 35 1.027 -9.319 -3.727 1.00 51.31 H new ATOM 0 HB3 CYS A 35 1.036 -7.989 -4.868 1.00 51.31 H new ATOM 0 HG CYS A 35 -0.225 -9.515 -6.934 1.00 71.55 H new ATOM 505 N GLY A 36 4.649 -8.552 -5.794 1.00 31.03 N ATOM 506 CA GLY A 36 5.658 -7.509 -5.788 1.00 22.32 C ATOM 507 C GLY A 36 5.404 -6.450 -6.842 1.00 33.02 C ATOM 508 O GLY A 36 4.706 -6.698 -7.825 1.00 62.51 O ATOM 0 H GLY A 36 4.929 -9.416 -6.258 1.00 31.03 H new ATOM 0 HA2 GLY A 36 5.685 -7.039 -4.805 1.00 22.32 H new ATOM 0 HA3 GLY A 36 6.638 -7.955 -5.955 1.00 22.32 H new