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 -66:sc= -24.5! USER MOD Set 1.2: A 35 CYS SG : rot -168:sc= -23.8! USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -160:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -6.01 K(o=-6,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -0.317 0.206 -3.240 1.00 4.41 N ATOM 9 CA CYS A 2 -1.194 -0.251 -4.310 1.00 54.23 C ATOM 10 C CYS A 2 -2.494 -0.817 -3.744 1.00 44.30 C ATOM 11 O CYS A 2 -2.479 -1.598 -2.792 1.00 53.31 O ATOM 12 CB CYS A 2 -0.490 -1.312 -5.158 1.00 2.11 C ATOM 13 SG CYS A 2 0.387 -2.578 -4.186 1.00 22.34 S ATOM 0 HA CYS A 2 -1.434 0.606 -4.939 1.00 54.23 H new ATOM 0 HB2 CYS A 2 -1.228 -1.803 -5.793 1.00 2.11 H new ATOM 0 HB3 CYS A 2 0.222 -0.819 -5.820 1.00 2.11 H new ATOM 18 N ILE A 3 -3.614 -0.417 -4.336 1.00 60.21 N ATOM 19 CA ILE A 3 -4.921 -0.885 -3.892 1.00 21.31 C ATOM 20 C ILE A 3 -6.040 -0.245 -4.706 1.00 70.44 C ATOM 21 O ILE A 3 -6.298 0.954 -4.593 1.00 31.32 O ATOM 22 CB ILE A 3 -5.150 -0.583 -2.399 1.00 41.53 C ATOM 23 CG1 ILE A 3 -4.304 0.616 -1.964 1.00 54.21 C ATOM 24 CG2 ILE A 3 -4.821 -1.804 -1.554 1.00 60.35 C ATOM 25 CD1 ILE A 3 -4.874 1.357 -0.775 1.00 1.32 C ATOM 0 H ILE A 3 -3.643 0.230 -5.124 1.00 60.21 H new ATOM 0 HA ILE A 3 -4.937 -1.964 -4.043 1.00 21.31 H new ATOM 0 HB ILE A 3 -6.201 -0.336 -2.251 1.00 41.53 H new ATOM 0 HG12 ILE A 3 -3.299 0.272 -1.720 1.00 54.21 H new ATOM 0 HG13 ILE A 3 -4.210 1.307 -2.802 1.00 54.21 H new ATOM 0 HG21 ILE A 3 -4.988 -1.574 -0.502 1.00 60.35 H new ATOM 0 HG22 ILE A 3 -5.462 -2.635 -1.850 1.00 60.35 H new ATOM 0 HG23 ILE A 3 -3.777 -2.080 -1.704 1.00 60.35 H new ATOM 0 HD11 ILE A 3 -4.223 2.194 -0.522 1.00 1.32 H new ATOM 0 HD12 ILE A 3 -5.867 1.731 -1.022 1.00 1.32 H new ATOM 0 HD13 ILE A 3 -4.943 0.680 0.077 1.00 1.32 H new ATOM 37 N LEU A 4 -6.703 -1.053 -5.527 1.00 11.12 N ATOM 38 CA LEU A 4 -7.797 -0.566 -6.360 1.00 73.50 C ATOM 39 C LEU A 4 -8.832 -1.662 -6.594 1.00 72.31 C ATOM 40 O LEU A 4 -9.642 -1.578 -7.516 1.00 13.20 O ATOM 41 CB LEU A 4 -7.259 -0.063 -7.700 1.00 41.04 C ATOM 42 CG LEU A 4 -7.488 1.419 -8.002 1.00 23.43 C ATOM 43 CD1 LEU A 4 -6.312 2.250 -7.514 1.00 4.30 C ATOM 44 CD2 LEU A 4 -7.712 1.631 -9.492 1.00 12.33 C ATOM 0 H LEU A 4 -6.502 -2.047 -5.633 1.00 11.12 H new ATOM 0 HA LEU A 4 -8.280 0.259 -5.837 1.00 73.50 H new ATOM 0 HB2 LEU A 4 -6.187 -0.259 -7.735 1.00 41.04 H new ATOM 0 HB3 LEU A 4 -7.717 -0.650 -8.496 1.00 41.04 H new ATOM 0 HG LEU A 4 -8.382 1.745 -7.471 1.00 23.43 H new ATOM 0 HD11 LEU A 4 -6.492 3.302 -7.737 1.00 4.30 H new ATOM 0 HD12 LEU A 4 -6.198 2.122 -6.438 1.00 4.30 H new ATOM 0 HD13 LEU A 4 -5.402 1.923 -8.017 1.00 4.30 H new ATOM 0 HD21 LEU A 4 -7.873 2.691 -9.689 1.00 12.33 H new ATOM 0 HD22 LEU A 4 -6.837 1.289 -10.044 1.00 12.33 H new ATOM 0 HD23 LEU A 4 -8.587 1.065 -9.812 1.00 12.33 H new ATOM 56 N ASN A 5 -8.800 -2.689 -5.751 1.00 62.52 N ATOM 57 CA ASN A 5 -9.736 -3.802 -5.865 1.00 53.43 C ATOM 58 C ASN A 5 -9.442 -4.870 -4.817 1.00 61.42 C ATOM 59 O ASN A 5 -9.620 -6.062 -5.064 1.00 32.43 O ATOM 60 CB ASN A 5 -9.667 -4.413 -7.266 1.00 44.54 C ATOM 61 CG ASN A 5 -11.015 -4.421 -7.961 1.00 45.43 C ATOM 62 OD1 ASN A 5 -11.225 -3.705 -8.941 1.00 3.14 O ATOM 63 ND2 ASN A 5 -11.936 -5.233 -7.456 1.00 3.31 N ATOM 0 H ASN A 5 -8.136 -2.774 -4.981 1.00 62.52 H new ATOM 0 HA ASN A 5 -10.741 -3.417 -5.693 1.00 53.43 H new ATOM 0 HB2 ASN A 5 -8.954 -3.852 -7.869 1.00 44.54 H new ATOM 0 HB3 ASN A 5 -9.291 -5.434 -7.196 1.00 44.54 H new ATOM 0 HD21 ASN A 5 -12.862 -5.281 -7.881 1.00 3.31 H new ATOM 0 HD22 ASN A 5 -11.718 -5.808 -6.643 1.00 3.31 H new ATOM 70 N GLY A 6 -8.990 -4.434 -3.645 1.00 50.12 N ATOM 71 CA GLY A 6 -8.679 -5.365 -2.577 1.00 24.32 C ATOM 72 C GLY A 6 -7.572 -4.860 -1.672 1.00 35.44 C ATOM 73 O GLY A 6 -6.923 -3.859 -1.973 1.00 61.03 O ATOM 0 H GLY A 6 -8.834 -3.452 -3.417 1.00 50.12 H new ATOM 0 HA2 GLY A 6 -9.575 -5.545 -1.984 1.00 24.32 H new ATOM 0 HA3 GLY A 6 -8.384 -6.322 -3.008 1.00 24.32 H new ATOM 77 N ARG A 7 -7.358 -5.554 -0.558 1.00 54.41 N ATOM 78 CA ARG A 7 -6.325 -5.168 0.395 1.00 12.24 C ATOM 79 C ARG A 7 -5.077 -6.028 0.222 1.00 20.22 C ATOM 80 O ARG A 7 -5.036 -7.178 0.662 1.00 45.22 O ATOM 81 CB ARG A 7 -6.850 -5.294 1.827 1.00 42.51 C ATOM 82 CG ARG A 7 -8.161 -4.562 2.061 1.00 34.24 C ATOM 83 CD ARG A 7 -7.968 -3.054 2.049 1.00 52.11 C ATOM 84 NE ARG A 7 -9.210 -2.341 2.337 1.00 43.32 N ATOM 85 CZ ARG A 7 -9.253 -1.080 2.752 1.00 55.53 C ATOM 86 NH1 ARG A 7 -8.131 -0.396 2.926 1.00 62.12 N ATOM 87 NH2 ARG A 7 -10.422 -0.499 2.993 1.00 72.32 N ATOM 0 H ARG A 7 -7.886 -6.386 -0.294 1.00 54.41 H new ATOM 0 HA ARG A 7 -6.058 -4.129 0.203 1.00 12.24 H new ATOM 0 HB2 ARG A 7 -6.985 -6.349 2.064 1.00 42.51 H new ATOM 0 HB3 ARG A 7 -6.099 -4.907 2.516 1.00 42.51 H new ATOM 0 HG2 ARG A 7 -8.879 -4.844 1.291 1.00 34.24 H new ATOM 0 HG3 ARG A 7 -8.584 -4.868 3.018 1.00 34.24 H new ATOM 0 HD2 ARG A 7 -7.213 -2.779 2.786 1.00 52.11 H new ATOM 0 HD3 ARG A 7 -7.590 -2.745 1.075 1.00 52.11 H new ATOM 0 HE ARG A 7 -10.092 -2.838 2.213 1.00 43.32 H new ATOM 0 HH11 ARG A 7 -7.230 -0.838 2.741 1.00 62.12 H new ATOM 0 HH12 ARG A 7 -8.168 0.572 3.245 1.00 62.12 H new ATOM 0 HH21 ARG A 7 -11.288 -1.021 2.860 1.00 72.32 H new ATOM 0 HH22 ARG A 7 -10.454 0.469 3.312 1.00 72.32 H new ATOM 101 N THR A 8 -4.060 -5.464 -0.422 1.00 51.12 N ATOM 102 CA THR A 8 -2.812 -6.179 -0.655 1.00 42.12 C ATOM 103 C THR A 8 -2.284 -6.799 0.634 1.00 75.14 C ATOM 104 O THR A 8 -2.793 -6.522 1.720 1.00 22.22 O ATOM 105 CB THR A 8 -1.733 -5.249 -1.243 1.00 32.40 C ATOM 106 OG1 THR A 8 -1.416 -4.213 -0.307 1.00 34.22 O ATOM 107 CG2 THR A 8 -2.205 -4.631 -2.550 1.00 74.54 C ATOM 0 H THR A 8 -4.077 -4.513 -0.792 1.00 51.12 H new ATOM 0 HA THR A 8 -3.030 -6.970 -1.373 1.00 42.12 H new ATOM 0 HB THR A 8 -0.841 -5.844 -1.442 1.00 32.40 H new ATOM 0 HG1 THR A 8 -0.728 -3.627 -0.688 1.00 34.22 H new ATOM 0 HG21 THR A 8 -1.427 -3.979 -2.946 1.00 74.54 H new ATOM 0 HG22 THR A 8 -2.417 -5.421 -3.270 1.00 74.54 H new ATOM 0 HG23 THR A 8 -3.110 -4.050 -2.372 1.00 74.54 H new ATOM 115 N ASP A 9 -1.263 -7.638 0.506 1.00 63.32 N ATOM 116 CA ASP A 9 -0.665 -8.297 1.662 1.00 41.24 C ATOM 117 C ASP A 9 -1.737 -8.942 2.534 1.00 30.01 C ATOM 118 O ASP A 9 -2.120 -8.397 3.570 1.00 33.12 O ATOM 119 CB ASP A 9 0.145 -7.294 2.485 1.00 54.42 C ATOM 120 CG ASP A 9 1.224 -7.962 3.313 1.00 1.13 C ATOM 121 OD1 ASP A 9 1.843 -8.925 2.815 1.00 41.22 O ATOM 122 OD2 ASP A 9 1.449 -7.522 4.461 1.00 64.44 O ATOM 0 H ASP A 9 -0.832 -7.878 -0.386 1.00 63.32 H new ATOM 0 HA ASP A 9 0.002 -9.079 1.299 1.00 41.24 H new ATOM 0 HB2 ASP A 9 0.603 -6.566 1.816 1.00 54.42 H new ATOM 0 HB3 ASP A 9 -0.526 -6.743 3.144 1.00 54.42 H new ATOM 127 N LEU A 10 -2.218 -10.105 2.108 1.00 12.33 N ATOM 128 CA LEU A 10 -3.248 -10.825 2.850 1.00 4.51 C ATOM 129 C LEU A 10 -2.715 -12.157 3.368 1.00 43.24 C ATOM 130 O LEU A 10 -1.524 -12.446 3.257 1.00 0.23 O ATOM 131 CB LEU A 10 -4.471 -11.061 1.964 1.00 74.54 C ATOM 132 CG LEU A 10 -5.833 -10.885 2.637 1.00 24.34 C ATOM 133 CD1 LEU A 10 -6.503 -9.606 2.161 1.00 43.02 C ATOM 134 CD2 LEU A 10 -6.723 -12.089 2.365 1.00 64.23 C ATOM 0 H LEU A 10 -1.912 -10.570 1.253 1.00 12.33 H new ATOM 0 HA LEU A 10 -3.539 -10.215 3.705 1.00 4.51 H new ATOM 0 HB2 LEU A 10 -4.417 -10.379 1.116 1.00 74.54 H new ATOM 0 HB3 LEU A 10 -4.414 -12.073 1.563 1.00 74.54 H new ATOM 0 HG LEU A 10 -5.677 -10.810 3.713 1.00 24.34 H new ATOM 0 HD11 LEU A 10 -7.471 -9.498 2.651 1.00 43.02 H new ATOM 0 HD12 LEU A 10 -5.874 -8.751 2.409 1.00 43.02 H new ATOM 0 HD13 LEU A 10 -6.646 -9.650 1.081 1.00 43.02 H new ATOM 0 HD21 LEU A 10 -7.688 -11.946 2.852 1.00 64.23 H new ATOM 0 HD22 LEU A 10 -6.871 -12.197 1.290 1.00 64.23 H new ATOM 0 HD23 LEU A 10 -6.249 -12.988 2.758 1.00 64.23 H new ATOM 146 N GLY A 11 -3.606 -12.966 3.931 1.00 33.52 N ATOM 147 CA GLY A 11 -3.207 -14.260 4.455 1.00 11.52 C ATOM 148 C GLY A 11 -2.332 -15.032 3.488 1.00 75.21 C ATOM 149 O GLY A 11 -1.105 -14.949 3.546 1.00 71.14 O ATOM 0 H GLY A 11 -4.597 -12.749 4.034 1.00 33.52 H new ATOM 0 HA2 GLY A 11 -2.670 -14.119 5.393 1.00 11.52 H new ATOM 0 HA3 GLY A 11 -4.097 -14.847 4.683 1.00 11.52 H new ATOM 153 N THR A 12 -2.964 -15.789 2.596 1.00 53.44 N ATOM 154 CA THR A 12 -2.236 -16.582 1.614 1.00 50.25 C ATOM 155 C THR A 12 -1.425 -15.691 0.680 1.00 42.13 C ATOM 156 O THR A 12 -0.298 -16.025 0.310 1.00 52.42 O ATOM 157 CB THR A 12 -3.191 -17.451 0.774 1.00 21.30 C ATOM 158 OG1 THR A 12 -4.252 -16.646 0.248 1.00 20.31 O ATOM 159 CG2 THR A 12 -3.772 -18.581 1.612 1.00 43.35 C ATOM 0 H THR A 12 -3.979 -15.869 2.534 1.00 53.44 H new ATOM 0 HA THR A 12 -1.560 -17.231 2.171 1.00 50.25 H new ATOM 0 HB THR A 12 -2.623 -17.885 -0.049 1.00 21.30 H new ATOM 0 HG1 THR A 12 -5.005 -17.221 -0.004 1.00 20.31 H new ATOM 0 HG21 THR A 12 -4.443 -19.181 0.998 1.00 43.35 H new ATOM 0 HG22 THR A 12 -2.964 -19.209 1.986 1.00 43.35 H new ATOM 0 HG23 THR A 12 -4.326 -18.163 2.453 1.00 43.35 H new ATOM 167 N LEU A 13 -2.003 -14.556 0.302 1.00 71.32 N ATOM 168 CA LEU A 13 -1.333 -13.616 -0.589 1.00 42.33 C ATOM 169 C LEU A 13 -0.057 -13.075 0.049 1.00 33.22 C ATOM 170 O LEU A 13 0.792 -12.495 -0.629 1.00 54.00 O ATOM 171 CB LEU A 13 -2.270 -12.459 -0.941 1.00 33.22 C ATOM 172 CG LEU A 13 -1.700 -11.394 -1.877 1.00 42.43 C ATOM 173 CD1 LEU A 13 -0.969 -10.322 -1.084 1.00 2.31 C ATOM 174 CD2 LEU A 13 -0.771 -12.027 -2.903 1.00 51.11 C ATOM 0 H LEU A 13 -2.934 -14.265 0.599 1.00 71.32 H new ATOM 0 HA LEU A 13 -1.064 -14.148 -1.501 1.00 42.33 H new ATOM 0 HB2 LEU A 13 -3.169 -12.872 -1.398 1.00 33.22 H new ATOM 0 HB3 LEU A 13 -2.578 -11.973 -0.015 1.00 33.22 H new ATOM 0 HG LEU A 13 -2.528 -10.924 -2.407 1.00 42.43 H new ATOM 0 HD11 LEU A 13 -0.570 -9.572 -1.767 1.00 2.31 H new ATOM 0 HD12 LEU A 13 -1.662 -9.847 -0.389 1.00 2.31 H new ATOM 0 HD13 LEU A 13 -0.150 -10.777 -0.526 1.00 2.31 H new ATOM 0 HD21 LEU A 13 -0.375 -11.254 -3.561 1.00 51.11 H new ATOM 0 HD22 LEU A 13 0.052 -12.524 -2.390 1.00 51.11 H new ATOM 0 HD23 LEU A 13 -1.325 -12.757 -3.494 1.00 51.11 H new ATOM 186 N LEU A 14 0.072 -13.271 1.357 1.00 64.24 N ATOM 187 CA LEU A 14 1.246 -12.806 2.087 1.00 1.43 C ATOM 188 C LEU A 14 2.525 -13.109 1.314 1.00 41.05 C ATOM 189 O LEU A 14 3.500 -12.360 1.386 1.00 33.35 O ATOM 190 CB LEU A 14 1.304 -13.461 3.468 1.00 4.34 C ATOM 191 CG LEU A 14 2.559 -13.175 4.294 1.00 23.22 C ATOM 192 CD1 LEU A 14 2.314 -12.025 5.258 1.00 12.02 C ATOM 193 CD2 LEU A 14 2.996 -14.422 5.049 1.00 20.31 C ATOM 0 H LEU A 14 -0.621 -13.748 1.933 1.00 64.24 H new ATOM 0 HA LEU A 14 1.164 -11.726 2.206 1.00 1.43 H new ATOM 0 HB2 LEU A 14 0.435 -13.135 4.040 1.00 4.34 H new ATOM 0 HB3 LEU A 14 1.215 -14.540 3.340 1.00 4.34 H new ATOM 0 HG LEU A 14 3.360 -12.887 3.613 1.00 23.22 H new ATOM 0 HD11 LEU A 14 3.218 -11.836 5.837 1.00 12.02 H new ATOM 0 HD12 LEU A 14 2.049 -11.129 4.696 1.00 12.02 H new ATOM 0 HD13 LEU A 14 1.498 -12.284 5.933 1.00 12.02 H new ATOM 0 HD21 LEU A 14 3.890 -14.200 5.631 1.00 20.31 H new ATOM 0 HD22 LEU A 14 2.197 -14.741 5.718 1.00 20.31 H new ATOM 0 HD23 LEU A 14 3.214 -15.220 4.339 1.00 20.31 H new ATOM 205 N PHE A 15 2.514 -14.211 0.571 1.00 53.12 N ATOM 206 CA PHE A 15 3.672 -14.613 -0.218 1.00 44.02 C ATOM 207 C PHE A 15 3.282 -15.648 -1.269 1.00 21.41 C ATOM 208 O PHE A 15 2.117 -16.031 -1.376 1.00 31.23 O ATOM 209 CB PHE A 15 4.764 -15.180 0.692 1.00 51.20 C ATOM 210 CG PHE A 15 5.575 -14.123 1.385 1.00 45.33 C ATOM 211 CD1 PHE A 15 6.363 -13.247 0.656 1.00 43.35 C ATOM 212 CD2 PHE A 15 5.550 -14.005 2.765 1.00 42.30 C ATOM 213 CE1 PHE A 15 7.112 -12.274 1.291 1.00 54.33 C ATOM 214 CE2 PHE A 15 6.296 -13.033 3.406 1.00 61.33 C ATOM 215 CZ PHE A 15 7.077 -12.166 2.667 1.00 0.03 C ATOM 0 H PHE A 15 1.715 -14.842 0.499 1.00 53.12 H new ATOM 0 HA PHE A 15 4.056 -13.730 -0.729 1.00 44.02 H new ATOM 0 HB2 PHE A 15 4.303 -15.823 1.442 1.00 51.20 H new ATOM 0 HB3 PHE A 15 5.430 -15.808 0.100 1.00 51.20 H new ATOM 0 HD1 PHE A 15 6.392 -13.325 -0.421 1.00 43.35 H new ATOM 0 HD2 PHE A 15 4.941 -14.680 3.347 1.00 42.30 H new ATOM 0 HE1 PHE A 15 7.724 -11.599 0.711 1.00 54.33 H new ATOM 0 HE2 PHE A 15 6.268 -12.952 4.483 1.00 61.33 H new ATOM 0 HZ PHE A 15 7.659 -11.405 3.165 1.00 0.03 H new ATOM 225 N ARG A 16 4.265 -16.097 -2.043 1.00 2.23 N ATOM 226 CA ARG A 16 4.025 -17.086 -3.086 1.00 63.23 C ATOM 227 C ARG A 16 2.819 -16.698 -3.936 1.00 72.32 C ATOM 228 O ARG A 16 2.173 -17.553 -4.544 1.00 1.04 O ATOM 229 CB ARG A 16 3.804 -18.468 -2.468 1.00 12.33 C ATOM 230 CG ARG A 16 3.738 -19.590 -3.491 1.00 1.21 C ATOM 231 CD ARG A 16 2.453 -20.391 -3.357 1.00 32.41 C ATOM 232 NE ARG A 16 2.638 -21.590 -2.544 1.00 31.50 N ATOM 233 CZ ARG A 16 3.248 -22.687 -2.980 1.00 1.11 C ATOM 234 NH1 ARG A 16 3.730 -22.735 -4.214 1.00 71.21 N ATOM 235 NH2 ARG A 16 3.378 -23.738 -2.180 1.00 52.13 N ATOM 0 H ARG A 16 5.235 -15.791 -1.967 1.00 2.23 H new ATOM 0 HA ARG A 16 4.905 -17.120 -3.729 1.00 63.23 H new ATOM 0 HB2 ARG A 16 4.611 -18.676 -1.765 1.00 12.33 H new ATOM 0 HB3 ARG A 16 2.877 -18.456 -1.894 1.00 12.33 H new ATOM 0 HG2 ARG A 16 3.805 -19.172 -4.496 1.00 1.21 H new ATOM 0 HG3 ARG A 16 4.595 -20.251 -3.363 1.00 1.21 H new ATOM 0 HD2 ARG A 16 1.681 -19.765 -2.910 1.00 32.41 H new ATOM 0 HD3 ARG A 16 2.098 -20.676 -4.348 1.00 32.41 H new ATOM 0 HE ARG A 16 2.279 -21.585 -1.589 1.00 31.50 H new ATOM 0 HH11 ARG A 16 3.633 -21.929 -4.831 1.00 71.21 H new ATOM 0 HH12 ARG A 16 4.198 -23.578 -4.546 1.00 71.21 H new ATOM 0 HH21 ARG A 16 3.009 -23.704 -1.230 1.00 52.13 H new ATOM 0 HH22 ARG A 16 3.846 -24.580 -2.516 1.00 52.13 H new ATOM 249 N CYS A 17 2.520 -15.404 -3.974 1.00 72.10 N ATOM 250 CA CYS A 17 1.391 -14.902 -4.748 1.00 10.11 C ATOM 251 C CYS A 17 0.785 -16.008 -5.606 1.00 74.32 C ATOM 252 O CYS A 17 1.348 -16.393 -6.631 1.00 45.50 O ATOM 253 CB CYS A 17 1.832 -13.737 -5.636 1.00 4.44 C ATOM 254 SG CYS A 17 3.297 -14.094 -6.658 1.00 61.21 S ATOM 0 H CYS A 17 3.044 -14.684 -3.477 1.00 72.10 H new ATOM 0 HA CYS A 17 0.632 -14.551 -4.049 1.00 10.11 H new ATOM 0 HB2 CYS A 17 1.005 -13.459 -6.290 1.00 4.44 H new ATOM 0 HB3 CYS A 17 2.044 -12.873 -5.005 1.00 4.44 H new ATOM 259 N ARG A 18 -0.367 -16.516 -5.180 1.00 54.23 N ATOM 260 CA ARG A 18 -1.050 -17.578 -5.909 1.00 30.43 C ATOM 261 C ARG A 18 -1.328 -17.158 -7.349 1.00 60.31 C ATOM 262 O ARG A 18 -1.560 -17.999 -8.218 1.00 34.45 O ATOM 263 CB ARG A 18 -2.361 -17.943 -5.211 1.00 34.44 C ATOM 264 CG ARG A 18 -3.005 -16.779 -4.476 1.00 1.22 C ATOM 265 CD ARG A 18 -2.722 -16.837 -2.983 1.00 23.31 C ATOM 266 NE ARG A 18 -3.019 -18.152 -2.420 1.00 42.15 N ATOM 267 CZ ARG A 18 -4.251 -18.617 -2.251 1.00 73.41 C ATOM 268 NH1 ARG A 18 -5.296 -17.879 -2.599 1.00 70.15 N ATOM 269 NH2 ARG A 18 -4.441 -19.824 -1.733 1.00 22.12 N ATOM 0 H ARG A 18 -0.847 -16.209 -4.334 1.00 54.23 H new ATOM 0 HA ARG A 18 -0.398 -18.451 -5.923 1.00 30.43 H new ATOM 0 HB2 ARG A 18 -3.063 -18.327 -5.952 1.00 34.44 H new ATOM 0 HB3 ARG A 18 -2.173 -18.750 -4.502 1.00 34.44 H new ATOM 0 HG2 ARG A 18 -2.631 -15.839 -4.882 1.00 1.22 H new ATOM 0 HG3 ARG A 18 -4.082 -16.792 -4.644 1.00 1.22 H new ATOM 0 HD2 ARG A 18 -1.675 -16.594 -2.803 1.00 23.31 H new ATOM 0 HD3 ARG A 18 -3.318 -16.081 -2.472 1.00 23.31 H new ATOM 0 HE ARG A 18 -2.237 -18.745 -2.142 1.00 42.15 H new ATOM 0 HH11 ARG A 18 -5.155 -16.951 -2.998 1.00 70.15 H new ATOM 0 HH12 ARG A 18 -6.241 -18.239 -2.468 1.00 70.15 H new ATOM 0 HH21 ARG A 18 -3.640 -20.395 -1.464 1.00 22.12 H new ATOM 0 HH22 ARG A 18 -5.388 -20.180 -1.604 1.00 22.12 H new ATOM 283 N ARG A 19 -1.303 -15.852 -7.595 1.00 23.45 N ATOM 284 CA ARG A 19 -1.554 -15.321 -8.929 1.00 4.23 C ATOM 285 C ARG A 19 -1.794 -13.815 -8.878 1.00 4.35 C ATOM 286 O ARG A 19 -2.290 -13.289 -7.881 1.00 55.35 O ATOM 287 CB ARG A 19 -2.759 -16.019 -9.561 1.00 12.13 C ATOM 288 CG ARG A 19 -3.173 -15.428 -10.898 1.00 53.42 C ATOM 289 CD ARG A 19 -3.558 -16.513 -11.892 1.00 4.31 C ATOM 290 NE ARG A 19 -3.896 -15.961 -13.201 1.00 53.10 N ATOM 291 CZ ARG A 19 -4.494 -16.659 -14.160 1.00 53.43 C ATOM 292 NH1 ARG A 19 -4.818 -17.928 -13.957 1.00 72.25 N ATOM 293 NH2 ARG A 19 -4.770 -16.086 -15.325 1.00 61.22 N ATOM 0 H ARG A 19 -1.111 -15.142 -6.888 1.00 23.45 H new ATOM 0 HA ARG A 19 -0.672 -15.511 -9.540 1.00 4.23 H new ATOM 0 HB2 ARG A 19 -2.526 -17.075 -9.697 1.00 12.13 H new ATOM 0 HB3 ARG A 19 -3.602 -15.964 -8.872 1.00 12.13 H new ATOM 0 HG2 ARG A 19 -4.015 -14.751 -10.753 1.00 53.42 H new ATOM 0 HG3 ARG A 19 -2.354 -14.835 -11.304 1.00 53.42 H new ATOM 0 HD2 ARG A 19 -2.733 -17.217 -11.998 1.00 4.31 H new ATOM 0 HD3 ARG A 19 -4.408 -17.074 -11.505 1.00 4.31 H new ATOM 0 HE ARG A 19 -3.660 -14.987 -13.389 1.00 53.10 H new ATOM 0 HH11 ARG A 19 -4.608 -18.371 -13.063 1.00 72.25 H new ATOM 0 HH12 ARG A 19 -5.277 -18.462 -14.695 1.00 72.25 H new ATOM 0 HH21 ARG A 19 -4.523 -15.109 -15.484 1.00 61.22 H new ATOM 0 HH22 ARG A 19 -5.229 -16.622 -16.061 1.00 61.22 H new ATOM 307 N ASP A 20 -1.437 -13.127 -9.957 1.00 20.22 N ATOM 308 CA ASP A 20 -1.614 -11.682 -10.036 1.00 1.25 C ATOM 309 C ASP A 20 -3.012 -11.280 -9.576 1.00 3.43 C ATOM 310 O ASP A 20 -3.237 -10.142 -9.163 1.00 23.04 O ATOM 311 CB ASP A 20 -1.374 -11.194 -11.465 1.00 62.32 C ATOM 312 CG ASP A 20 -1.129 -9.700 -11.534 1.00 4.21 C ATOM 313 OD1 ASP A 20 -1.299 -9.023 -10.499 1.00 2.05 O ATOM 314 OD2 ASP A 20 -0.767 -9.207 -12.623 1.00 54.22 O ATOM 0 H ASP A 20 -1.023 -13.547 -10.789 1.00 20.22 H new ATOM 0 HA ASP A 20 -0.885 -11.215 -9.374 1.00 1.25 H new ATOM 0 HB2 ASP A 20 -0.517 -11.719 -11.886 1.00 62.32 H new ATOM 0 HB3 ASP A 20 -2.237 -11.446 -12.082 1.00 62.32 H new ATOM 319 N SER A 21 -3.948 -12.220 -9.652 1.00 23.35 N ATOM 320 CA SER A 21 -5.325 -11.963 -9.248 1.00 0.52 C ATOM 321 C SER A 21 -5.385 -11.469 -7.806 1.00 1.45 C ATOM 322 O SER A 21 -6.283 -10.713 -7.433 1.00 71.42 O ATOM 323 CB SER A 21 -6.169 -13.229 -9.400 1.00 71.35 C ATOM 324 OG SER A 21 -7.553 -12.923 -9.400 1.00 63.32 O ATOM 0 H SER A 21 -3.778 -13.167 -9.990 1.00 23.35 H new ATOM 0 HA SER A 21 -5.728 -11.186 -9.897 1.00 0.52 H new ATOM 0 HB2 SER A 21 -5.906 -13.736 -10.328 1.00 71.35 H new ATOM 0 HB3 SER A 21 -5.946 -13.918 -8.586 1.00 71.35 H new ATOM 0 HG SER A 21 -8.071 -13.749 -9.500 1.00 63.32 H new ATOM 330 N ASP A 22 -4.422 -11.901 -6.999 1.00 13.25 N ATOM 331 CA ASP A 22 -4.363 -11.503 -5.597 1.00 15.31 C ATOM 332 C ASP A 22 -3.792 -10.095 -5.455 1.00 71.32 C ATOM 333 O ASP A 22 -3.631 -9.588 -4.345 1.00 15.22 O ATOM 334 CB ASP A 22 -3.515 -12.494 -4.798 1.00 53.33 C ATOM 335 CG ASP A 22 -2.151 -12.720 -5.419 1.00 42.22 C ATOM 336 OD1 ASP A 22 -1.567 -11.746 -5.941 1.00 31.35 O ATOM 337 OD2 ASP A 22 -1.666 -13.870 -5.383 1.00 53.02 O ATOM 0 H ASP A 22 -3.672 -12.527 -7.292 1.00 13.25 H new ATOM 0 HA ASP A 22 -5.379 -11.505 -5.202 1.00 15.31 H new ATOM 0 HB2 ASP A 22 -3.391 -12.124 -3.780 1.00 53.33 H new ATOM 0 HB3 ASP A 22 -4.042 -13.446 -4.729 1.00 53.33 H new ATOM 342 N CYS A 23 -3.486 -9.470 -6.587 1.00 2.01 N ATOM 343 CA CYS A 23 -2.931 -8.122 -6.590 1.00 43.12 C ATOM 344 C CYS A 23 -3.818 -7.170 -7.388 1.00 22.33 C ATOM 345 O CYS A 23 -3.626 -6.959 -8.585 1.00 65.54 O ATOM 346 CB CYS A 23 -1.518 -8.131 -7.176 1.00 65.24 C ATOM 347 SG CYS A 23 -0.210 -7.736 -5.971 1.00 61.40 S ATOM 0 H CYS A 23 -3.613 -9.876 -7.514 1.00 2.01 H new ATOM 0 HA CYS A 23 -2.887 -7.772 -5.559 1.00 43.12 H new ATOM 0 HB2 CYS A 23 -1.319 -9.114 -7.602 1.00 65.24 H new ATOM 0 HB3 CYS A 23 -1.471 -7.413 -7.995 1.00 65.24 H new ATOM 0 HG CYS A 23 -0.344 -6.506 -5.573 1.00 61.40 H new ATOM 352 N PRO A 24 -4.813 -6.581 -6.709 1.00 53.00 N ATOM 353 CA PRO A 24 -5.750 -5.642 -7.334 1.00 5.45 C ATOM 354 C PRO A 24 -5.085 -4.319 -7.701 1.00 13.04 C ATOM 355 O PRO A 24 -5.330 -3.767 -8.772 1.00 50.42 O ATOM 356 CB PRO A 24 -6.810 -5.425 -6.251 1.00 61.10 C ATOM 357 CG PRO A 24 -6.107 -5.711 -4.969 1.00 63.43 C ATOM 358 CD PRO A 24 -5.101 -6.786 -5.280 1.00 14.25 C ATOM 0 HA PRO A 24 -6.151 -6.029 -8.271 1.00 5.45 H new ATOM 0 HB2 PRO A 24 -7.195 -4.405 -6.272 1.00 61.10 H new ATOM 0 HB3 PRO A 24 -7.662 -6.090 -6.392 1.00 61.10 H new ATOM 0 HG2 PRO A 24 -5.616 -4.817 -4.585 1.00 63.43 H new ATOM 0 HG3 PRO A 24 -6.809 -6.043 -4.204 1.00 63.43 H new ATOM 0 HD2 PRO A 24 -4.203 -6.684 -4.671 1.00 14.25 H new ATOM 0 HD3 PRO A 24 -5.504 -7.781 -5.090 1.00 14.25 H new ATOM 366 N GLY A 25 -4.243 -3.816 -6.803 1.00 44.14 N ATOM 367 CA GLY A 25 -3.556 -2.562 -7.052 1.00 41.11 C ATOM 368 C GLY A 25 -2.449 -2.701 -8.078 1.00 43.21 C ATOM 369 O GLY A 25 -2.355 -3.716 -8.767 1.00 33.43 O ATOM 0 H GLY A 25 -4.025 -4.254 -5.908 1.00 44.14 H new ATOM 0 HA2 GLY A 25 -4.276 -1.819 -7.397 1.00 41.11 H new ATOM 0 HA3 GLY A 25 -3.136 -2.189 -6.118 1.00 41.11 H new ATOM 373 N ALA A 26 -1.608 -1.676 -8.182 1.00 33.53 N ATOM 374 CA ALA A 26 -0.502 -1.689 -9.131 1.00 31.02 C ATOM 375 C ALA A 26 0.327 -2.961 -8.991 1.00 74.43 C ATOM 376 O ALA A 26 0.607 -3.643 -9.978 1.00 23.24 O ATOM 377 CB ALA A 26 0.375 -0.461 -8.935 1.00 62.41 C ATOM 0 H ALA A 26 -1.672 -0.827 -7.621 1.00 33.53 H new ATOM 0 HA ALA A 26 -0.919 -1.668 -10.138 1.00 31.02 H new ATOM 0 HB1 ALA A 26 1.197 -0.483 -9.650 1.00 62.41 H new ATOM 0 HB2 ALA A 26 -0.219 0.439 -9.093 1.00 62.41 H new ATOM 0 HB3 ALA A 26 0.776 -0.458 -7.921 1.00 62.41 H new ATOM 383 N CYS A 27 0.716 -3.276 -7.761 1.00 25.05 N ATOM 384 CA CYS A 27 1.514 -4.466 -7.491 1.00 64.13 C ATOM 385 C CYS A 27 0.966 -5.672 -8.249 1.00 50.42 C ATOM 386 O CYS A 27 -0.197 -5.687 -8.654 1.00 1.42 O ATOM 387 CB CYS A 27 1.538 -4.761 -5.990 1.00 71.12 C ATOM 388 SG CYS A 27 -0.056 -4.484 -5.153 1.00 72.21 S ATOM 0 H CYS A 27 0.491 -2.723 -6.934 1.00 25.05 H new ATOM 0 HA CYS A 27 2.531 -4.275 -7.833 1.00 64.13 H new ATOM 0 HB2 CYS A 27 1.840 -5.797 -5.839 1.00 71.12 H new ATOM 0 HB3 CYS A 27 2.297 -4.136 -5.520 1.00 71.12 H new ATOM 393 N ILE A 28 1.811 -6.680 -8.437 1.00 40.42 N ATOM 394 CA ILE A 28 1.411 -7.889 -9.145 1.00 32.52 C ATOM 395 C ILE A 28 2.240 -9.088 -8.697 1.00 64.11 C ATOM 396 O ILE A 28 3.326 -8.932 -8.138 1.00 43.50 O ATOM 397 CB ILE A 28 1.552 -7.723 -10.669 1.00 54.44 C ATOM 398 CG1 ILE A 28 2.935 -7.169 -11.018 1.00 53.02 C ATOM 399 CG2 ILE A 28 0.459 -6.810 -11.205 1.00 50.34 C ATOM 400 CD1 ILE A 28 3.149 -6.971 -12.502 1.00 45.33 C ATOM 0 H ILE A 28 2.777 -6.683 -8.109 1.00 40.42 H new ATOM 0 HA ILE A 28 0.363 -8.063 -8.903 1.00 32.52 H new ATOM 0 HB ILE A 28 1.444 -8.701 -11.138 1.00 54.44 H new ATOM 0 HG12 ILE A 28 3.075 -6.216 -10.508 1.00 53.02 H new ATOM 0 HG13 ILE A 28 3.697 -7.849 -10.637 1.00 53.02 H new ATOM 0 HG21 ILE A 28 0.572 -6.702 -12.284 1.00 50.34 H new ATOM 0 HG22 ILE A 28 -0.517 -7.242 -10.983 1.00 50.34 H new ATOM 0 HG23 ILE A 28 0.538 -5.831 -10.732 1.00 50.34 H new ATOM 0 HD11 ILE A 28 4.150 -6.576 -12.676 1.00 45.33 H new ATOM 0 HD12 ILE A 28 3.041 -7.926 -13.016 1.00 45.33 H new ATOM 0 HD13 ILE A 28 2.410 -6.268 -12.886 1.00 45.33 H new ATOM 412 N CYS A 29 1.723 -10.286 -8.948 1.00 53.10 N ATOM 413 CA CYS A 29 2.415 -11.513 -8.573 1.00 1.33 C ATOM 414 C CYS A 29 3.607 -11.767 -9.491 1.00 4.05 C ATOM 415 O CYS A 29 3.450 -11.915 -10.703 1.00 3.14 O ATOM 416 CB CYS A 29 1.454 -12.702 -8.625 1.00 61.04 C ATOM 417 SG CYS A 29 2.281 -14.325 -8.656 1.00 33.13 S ATOM 0 H CYS A 29 0.826 -10.433 -9.410 1.00 53.10 H new ATOM 0 HA CYS A 29 2.782 -11.396 -7.553 1.00 1.33 H new ATOM 0 HB2 CYS A 29 0.793 -12.659 -7.759 1.00 61.04 H new ATOM 0 HB3 CYS A 29 0.826 -12.609 -9.511 1.00 61.04 H new ATOM 422 N ARG A 30 4.799 -11.817 -8.904 1.00 13.33 N ATOM 423 CA ARG A 30 6.018 -12.052 -9.668 1.00 73.10 C ATOM 424 C ARG A 30 6.850 -13.164 -9.036 1.00 33.02 C ATOM 425 O ARG A 30 6.525 -13.660 -7.958 1.00 33.20 O ATOM 426 CB ARG A 30 6.845 -10.769 -9.757 1.00 4.45 C ATOM 427 CG ARG A 30 6.191 -9.574 -9.083 1.00 14.14 C ATOM 428 CD ARG A 30 6.904 -9.202 -7.792 1.00 60.12 C ATOM 429 NE ARG A 30 7.509 -7.875 -7.864 1.00 13.41 N ATOM 430 CZ ARG A 30 8.722 -7.645 -8.354 1.00 31.21 C ATOM 431 NH1 ARG A 30 9.456 -8.649 -8.813 1.00 72.31 N ATOM 432 NH2 ARG A 30 9.203 -6.409 -8.386 1.00 0.05 N ATOM 0 H ARG A 30 4.946 -11.698 -7.902 1.00 13.33 H new ATOM 0 HA ARG A 30 5.733 -12.362 -10.673 1.00 73.10 H new ATOM 0 HB2 ARG A 30 7.820 -10.943 -9.302 1.00 4.45 H new ATOM 0 HB3 ARG A 30 7.021 -10.532 -10.806 1.00 4.45 H new ATOM 0 HG2 ARG A 30 6.199 -8.722 -9.763 1.00 14.14 H new ATOM 0 HG3 ARG A 30 5.146 -9.802 -8.870 1.00 14.14 H new ATOM 0 HD2 ARG A 30 6.195 -9.233 -6.965 1.00 60.12 H new ATOM 0 HD3 ARG A 30 7.676 -9.941 -7.578 1.00 60.12 H new ATOM 0 HE ARG A 30 6.970 -7.081 -7.519 1.00 13.41 H new ATOM 0 HH11 ARG A 30 9.090 -9.601 -8.790 1.00 72.31 H new ATOM 0 HH12 ARG A 30 10.387 -8.470 -9.189 1.00 72.31 H new ATOM 0 HH21 ARG A 30 8.641 -5.634 -8.034 1.00 0.05 H new ATOM 0 HH22 ARG A 30 10.135 -6.234 -8.763 1.00 0.05 H new ATOM 446 N GLY A 31 7.925 -13.551 -9.715 1.00 62.03 N ATOM 447 CA GLY A 31 8.786 -14.602 -9.205 1.00 44.22 C ATOM 448 C GLY A 31 9.344 -14.279 -7.833 1.00 31.50 C ATOM 449 O GLY A 31 9.833 -15.164 -7.131 1.00 40.42 O ATOM 0 H GLY A 31 8.215 -13.156 -10.609 1.00 62.03 H new ATOM 0 HA2 GLY A 31 8.225 -15.535 -9.155 1.00 44.22 H new ATOM 0 HA3 GLY A 31 9.610 -14.762 -9.901 1.00 44.22 H new ATOM 453 N ASN A 32 9.272 -13.009 -7.450 1.00 54.21 N ATOM 454 CA ASN A 32 9.775 -12.571 -6.153 1.00 64.52 C ATOM 455 C ASN A 32 9.155 -13.389 -5.025 1.00 33.24 C ATOM 456 O ASN A 32 9.634 -13.367 -3.892 1.00 30.22 O ATOM 457 CB ASN A 32 9.480 -11.085 -5.943 1.00 4.00 C ATOM 458 CG ASN A 32 8.289 -10.855 -5.034 1.00 35.01 C ATOM 459 OD1 ASN A 32 7.174 -10.617 -5.501 1.00 25.13 O ATOM 460 ND2 ASN A 32 8.519 -10.925 -3.728 1.00 34.01 N ATOM 0 H ASN A 32 8.870 -12.264 -8.019 1.00 54.21 H new ATOM 0 HA ASN A 32 10.854 -12.725 -6.139 1.00 64.52 H new ATOM 0 HB2 ASN A 32 10.358 -10.600 -5.517 1.00 4.00 H new ATOM 0 HB3 ASN A 32 9.293 -10.615 -6.908 1.00 4.00 H new ATOM 0 HD21 ASN A 32 7.756 -10.779 -3.067 1.00 34.01 H new ATOM 0 HD22 ASN A 32 9.459 -11.125 -3.386 1.00 34.01 H new ATOM 467 N GLY A 33 8.085 -14.111 -5.343 1.00 74.23 N ATOM 468 CA GLY A 33 7.416 -14.926 -4.346 1.00 72.42 C ATOM 469 C GLY A 33 6.340 -14.163 -3.600 1.00 53.01 C ATOM 470 O GLY A 33 6.104 -14.405 -2.416 1.00 64.40 O ATOM 0 H GLY A 33 7.669 -14.146 -6.274 1.00 74.23 H new ATOM 0 HA2 GLY A 33 6.971 -15.795 -4.831 1.00 72.42 H new ATOM 0 HA3 GLY A 33 8.152 -15.300 -3.634 1.00 72.42 H new ATOM 474 N TYR A 34 5.686 -13.237 -4.292 1.00 74.24 N ATOM 475 CA TYR A 34 4.631 -12.433 -3.687 1.00 2.53 C ATOM 476 C TYR A 34 4.130 -11.370 -4.660 1.00 1.44 C ATOM 477 O TYR A 34 4.773 -11.082 -5.670 1.00 23.44 O ATOM 478 CB TYR A 34 5.140 -11.769 -2.406 1.00 14.51 C ATOM 479 CG TYR A 34 4.221 -10.690 -1.877 1.00 72.31 C ATOM 480 CD1 TYR A 34 3.109 -11.013 -1.109 1.00 54.44 C ATOM 481 CD2 TYR A 34 4.466 -9.349 -2.145 1.00 11.05 C ATOM 482 CE1 TYR A 34 2.266 -10.031 -0.625 1.00 3.30 C ATOM 483 CE2 TYR A 34 3.630 -8.360 -1.663 1.00 33.30 C ATOM 484 CZ TYR A 34 2.531 -8.706 -0.904 1.00 61.22 C ATOM 485 OH TYR A 34 1.695 -7.725 -0.422 1.00 62.13 O ATOM 0 H TYR A 34 5.868 -13.024 -5.273 1.00 74.24 H new ATOM 0 HA TYR A 34 3.800 -13.094 -3.441 1.00 2.53 H new ATOM 0 HB2 TYR A 34 5.271 -12.532 -1.638 1.00 14.51 H new ATOM 0 HB3 TYR A 34 6.122 -11.337 -2.596 1.00 14.51 H new ATOM 0 HD1 TYR A 34 2.900 -12.049 -0.887 1.00 54.44 H new ATOM 0 HD2 TYR A 34 5.324 -9.075 -2.740 1.00 11.05 H new ATOM 0 HE1 TYR A 34 1.404 -10.299 -0.032 1.00 3.30 H new ATOM 0 HE2 TYR A 34 3.836 -7.322 -1.879 1.00 33.30 H new ATOM 0 HH TYR A 34 2.023 -6.847 -0.707 1.00 62.13 H new ATOM 495 N CYS A 35 2.977 -10.788 -4.347 1.00 52.15 N ATOM 496 CA CYS A 35 2.387 -9.756 -5.192 1.00 31.21 C ATOM 497 C CYS A 35 3.191 -8.462 -5.111 1.00 42.15 C ATOM 498 O CYS A 35 2.790 -7.510 -4.443 1.00 42.14 O ATOM 499 CB CYS A 35 0.938 -9.495 -4.777 1.00 75.52 C ATOM 500 SG CYS A 35 0.193 -8.027 -5.558 1.00 25.31 S ATOM 0 H CYS A 35 2.433 -11.013 -3.514 1.00 52.15 H new ATOM 0 HA CYS A 35 2.405 -10.111 -6.222 1.00 31.21 H new ATOM 0 HB2 CYS A 35 0.337 -10.370 -5.025 1.00 75.52 H new ATOM 0 HB3 CYS A 35 0.897 -9.377 -3.694 1.00 75.52 H new ATOM 0 HG CYS A 35 -0.928 -7.742 -4.965 1.00 25.31 H new ATOM 505 N GLY A 36 4.330 -8.435 -5.798 1.00 75.23 N ATOM 506 CA GLY A 36 5.172 -7.254 -5.792 1.00 3.33 C ATOM 507 C GLY A 36 4.849 -6.304 -6.928 1.00 74.42 C ATOM 508 O GLY A 36 4.688 -6.728 -8.073 1.00 4.21 O ATOM 0 H GLY A 36 4.684 -9.210 -6.358 1.00 75.23 H new ATOM 0 HA2 GLY A 36 5.054 -6.733 -4.842 1.00 3.33 H new ATOM 0 HA3 GLY A 36 6.217 -7.557 -5.862 1.00 3.33 H new