USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 278 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 16 HIS : no HE2:sc= -0.97 K(o=-0.66,f=-4.6!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 142:sc= 0.306 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0163 USER MOD Single : A 9 ASN : amide:sc= -0.0227 K(o=-0.023,f=-1.6!) USER MOD Single : A 29 SER OG : rot 180:sc= 0.024 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0.56 K(o=0.56,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.781 -1.492 5.141 1.00 0.00 N ATOM 11 CA ILE A 2 -4.960 -2.279 4.235 1.00 0.00 C ATOM 12 C ILE A 2 -5.327 -3.761 4.241 1.00 0.00 C ATOM 13 O ILE A 2 -5.596 -4.356 5.288 1.00 0.00 O ATOM 14 CB ILE A 2 -3.464 -2.113 4.556 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.200 -2.388 6.050 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.996 -0.730 4.155 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.770 -2.209 6.477 1.00 0.00 C ATOM 0 HA ILE A 2 -5.160 -1.894 3.235 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.893 -2.841 3.980 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.828 -1.725 6.644 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.508 -3.408 6.278 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.936 -0.623 4.386 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.150 -0.590 3.085 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.565 0.020 4.704 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.679 -2.423 7.542 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.134 -2.892 5.914 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.459 -1.182 6.286 1.00 0.00 H new ATOM 29 N THR A 3 -5.439 -4.307 3.073 1.00 0.00 N ATOM 30 CA THR A 3 -5.688 -5.708 2.877 1.00 0.00 C ATOM 31 C THR A 3 -4.933 -6.116 1.624 1.00 0.00 C ATOM 32 O THR A 3 -4.757 -5.281 0.729 1.00 0.00 O ATOM 33 CB THR A 3 -7.201 -5.984 2.720 1.00 0.00 C ATOM 34 OG1 THR A 3 -7.901 -5.353 3.808 1.00 0.00 O ATOM 35 CG2 THR A 3 -7.492 -7.481 2.768 1.00 0.00 C ATOM 0 H THR A 3 -5.358 -3.781 2.203 1.00 0.00 H new ATOM 0 HA THR A 3 -5.352 -6.284 3.739 1.00 0.00 H new ATOM 0 HB THR A 3 -7.528 -5.590 1.758 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.863 -5.520 3.719 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.563 -7.647 2.655 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.960 -7.981 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.161 -7.886 3.724 1.00 0.00 H new ATOM 43 N CYS A 4 -4.466 -7.333 1.555 1.00 0.00 N ATOM 44 CA CYS A 4 -3.745 -7.760 0.391 1.00 0.00 C ATOM 45 C CYS A 4 -4.455 -8.861 -0.353 1.00 0.00 C ATOM 46 O CYS A 4 -4.572 -9.988 0.129 1.00 0.00 O ATOM 47 CB CYS A 4 -2.341 -8.206 0.744 1.00 0.00 C ATOM 48 SG CYS A 4 -1.318 -6.920 1.509 1.00 0.00 S ATOM 0 H CYS A 4 -4.571 -8.039 2.284 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.689 -6.892 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.403 -9.056 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.846 -8.557 -0.161 1.00 0.00 H new ATOM 53 N ASP A 5 -4.951 -8.527 -1.503 1.00 0.00 N ATOM 54 CA ASP A 5 -5.498 -9.495 -2.420 1.00 0.00 C ATOM 55 C ASP A 5 -4.401 -9.839 -3.393 1.00 0.00 C ATOM 56 O ASP A 5 -4.074 -11.008 -3.614 1.00 0.00 O ATOM 57 CB ASP A 5 -6.725 -8.931 -3.142 1.00 0.00 C ATOM 58 CG ASP A 5 -7.150 -9.753 -4.337 1.00 0.00 C ATOM 59 OD1 ASP A 5 -7.095 -9.233 -5.474 1.00 0.00 O ATOM 60 OD2 ASP A 5 -7.547 -10.937 -4.169 1.00 0.00 O ATOM 0 H ASP A 5 -4.991 -7.566 -1.841 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.835 -10.387 -1.891 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.555 -8.871 -2.438 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.509 -7.914 -3.469 1.00 0.00 H new ATOM 65 N LEU A 6 -3.766 -8.812 -3.891 1.00 0.00 N ATOM 66 CA LEU A 6 -2.640 -8.939 -4.757 1.00 0.00 C ATOM 67 C LEU A 6 -1.411 -8.421 -4.030 1.00 0.00 C ATOM 68 O LEU A 6 -1.502 -7.897 -2.916 1.00 0.00 O ATOM 69 CB LEU A 6 -2.859 -8.164 -6.077 1.00 0.00 C ATOM 70 CG LEU A 6 -4.019 -8.644 -6.960 1.00 0.00 C ATOM 71 CD1 LEU A 6 -4.155 -7.761 -8.185 1.00 0.00 C ATOM 72 CD2 LEU A 6 -3.814 -10.093 -7.380 1.00 0.00 C ATOM 0 H LEU A 6 -4.028 -7.845 -3.698 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.502 -9.988 -5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.025 -7.114 -5.835 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.940 -8.215 -6.661 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.938 -8.579 -6.377 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.982 -8.116 -8.799 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.349 -6.734 -7.874 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.232 -7.797 -8.764 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.648 -10.412 -8.005 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.885 -10.181 -7.943 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.762 -10.725 -6.493 1.00 0.00 H new ATOM 84 N ILE A 7 -0.298 -8.615 -4.623 1.00 0.00 N ATOM 85 CA ILE A 7 0.975 -8.160 -4.128 1.00 0.00 C ATOM 86 C ILE A 7 1.500 -7.154 -5.130 1.00 0.00 C ATOM 87 O ILE A 7 1.469 -7.421 -6.328 1.00 0.00 O ATOM 88 CB ILE A 7 1.973 -9.358 -4.001 1.00 0.00 C ATOM 89 CG1 ILE A 7 1.424 -10.403 -3.013 1.00 0.00 C ATOM 90 CG2 ILE A 7 3.367 -8.888 -3.585 1.00 0.00 C ATOM 91 CD1 ILE A 7 2.322 -11.609 -2.807 1.00 0.00 C ATOM 0 H ILE A 7 -0.228 -9.116 -5.508 1.00 0.00 H new ATOM 0 HA ILE A 7 0.868 -7.714 -3.139 1.00 0.00 H new ATOM 0 HB ILE A 7 2.071 -9.823 -4.982 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.258 -9.921 -2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.453 -10.746 -3.369 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.033 -9.748 -3.507 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.755 -8.195 -4.331 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.309 -8.386 -2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.857 -12.292 -2.096 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.469 -12.120 -3.758 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.286 -11.282 -2.418 1.00 0.00 H new ATOM 103 N GLY A 8 1.913 -5.990 -4.669 1.00 0.00 N ATOM 104 CA GLY A 8 2.403 -4.950 -5.573 1.00 0.00 C ATOM 105 C GLY A 8 1.289 -4.192 -6.303 1.00 0.00 C ATOM 106 O GLY A 8 1.259 -2.974 -6.301 1.00 0.00 O ATOM 0 H GLY A 8 1.922 -5.735 -3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.001 -4.239 -5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.065 -5.404 -6.311 1.00 0.00 H new ATOM 110 N ASN A 9 0.334 -4.924 -6.841 1.00 0.00 N ATOM 111 CA ASN A 9 -0.758 -4.366 -7.678 1.00 0.00 C ATOM 112 C ASN A 9 -1.935 -4.042 -6.816 1.00 0.00 C ATOM 113 O ASN A 9 -3.034 -3.756 -7.288 1.00 0.00 O ATOM 114 CB ASN A 9 -1.222 -5.400 -8.714 1.00 0.00 C ATOM 115 CG ASN A 9 -0.202 -5.759 -9.768 1.00 0.00 C ATOM 116 OD1 ASN A 9 1.013 -5.689 -9.556 1.00 0.00 O ATOM 117 ND2 ASN A 9 -0.676 -6.159 -10.902 1.00 0.00 N ATOM 0 H ASN A 9 0.276 -5.935 -6.720 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.379 -3.474 -8.177 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.514 -6.310 -8.190 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.114 -5.018 -9.210 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.041 -6.428 -11.654 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.685 -6.206 -11.045 1.00 0.00 H new ATOM 124 N GLU A 10 -1.702 -4.052 -5.564 1.00 0.00 N ATOM 125 CA GLU A 10 -2.724 -3.907 -4.627 1.00 0.00 C ATOM 126 C GLU A 10 -2.989 -2.436 -4.337 1.00 0.00 C ATOM 127 O GLU A 10 -2.540 -1.877 -3.336 1.00 0.00 O ATOM 128 CB GLU A 10 -2.396 -4.714 -3.394 1.00 0.00 C ATOM 129 CG GLU A 10 -3.492 -4.729 -2.403 1.00 0.00 C ATOM 130 CD GLU A 10 -4.765 -5.219 -3.013 1.00 0.00 C ATOM 131 OE1 GLU A 10 -4.877 -6.413 -3.266 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.670 -4.412 -3.270 1.00 0.00 O ATOM 0 H GLU A 10 -0.773 -4.164 -5.159 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.657 -4.301 -5.030 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.166 -5.738 -3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.499 -4.307 -2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.218 -5.368 -1.564 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.639 -3.725 -2.004 1.00 0.00 H new ATOM 139 N ARG A 11 -3.668 -1.829 -5.259 1.00 0.00 N ATOM 140 CA ARG A 11 -4.031 -0.414 -5.227 1.00 0.00 C ATOM 141 C ARG A 11 -4.819 -0.038 -3.973 1.00 0.00 C ATOM 142 O ARG A 11 -4.642 1.057 -3.421 1.00 0.00 O ATOM 143 CB ARG A 11 -4.815 -0.066 -6.472 1.00 0.00 C ATOM 144 CG ARG A 11 -5.170 1.399 -6.607 1.00 0.00 C ATOM 145 CD ARG A 11 -5.833 1.641 -7.933 1.00 0.00 C ATOM 146 NE ARG A 11 -4.973 1.184 -9.029 1.00 0.00 N ATOM 147 CZ ARG A 11 -5.411 0.703 -10.191 1.00 0.00 C ATOM 148 NH1 ARG A 11 -6.711 0.702 -10.463 1.00 0.00 N ATOM 149 NH2 ARG A 11 -4.549 0.214 -11.072 1.00 0.00 N ATOM 0 H ARG A 11 -4.006 -2.308 -6.094 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.108 0.164 -5.198 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.237 -0.368 -7.345 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.735 -0.651 -6.481 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.836 1.698 -5.797 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.271 2.010 -6.522 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.788 1.117 -7.970 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.048 2.703 -8.050 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.964 1.239 -8.891 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.375 1.070 -9.782 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.045 0.333 -11.353 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.551 0.206 -10.859 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.884 -0.155 -11.962 1.00 0.00 H new ATOM 163 N LEU A 12 -5.653 -0.945 -3.504 1.00 0.00 N ATOM 164 CA LEU A 12 -6.428 -0.718 -2.293 1.00 0.00 C ATOM 165 C LEU A 12 -5.519 -0.670 -1.061 1.00 0.00 C ATOM 166 O LEU A 12 -5.893 -0.163 -0.006 1.00 0.00 O ATOM 167 CB LEU A 12 -7.561 -1.737 -2.152 1.00 0.00 C ATOM 168 CG LEU A 12 -8.641 -1.681 -3.251 1.00 0.00 C ATOM 169 CD1 LEU A 12 -9.703 -2.740 -3.028 1.00 0.00 C ATOM 170 CD2 LEU A 12 -9.282 -0.299 -3.316 1.00 0.00 C ATOM 0 H LEU A 12 -5.814 -1.851 -3.943 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.905 0.259 -2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.128 -2.737 -2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.042 -1.589 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.151 -1.881 -4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.451 -2.677 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.241 -3.727 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.181 -2.578 -2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.040 -0.286 -4.099 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.746 -0.068 -2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.518 0.446 -3.538 1.00 0.00 H new ATOM 182 N CYS A 13 -4.335 -1.192 -1.210 1.00 0.00 N ATOM 183 CA CYS A 13 -3.319 -1.094 -0.198 1.00 0.00 C ATOM 184 C CYS A 13 -2.568 0.229 -0.392 1.00 0.00 C ATOM 185 O CYS A 13 -2.409 1.016 0.543 1.00 0.00 O ATOM 186 CB CYS A 13 -2.380 -2.298 -0.315 1.00 0.00 C ATOM 187 SG CYS A 13 -0.822 -2.171 0.575 1.00 0.00 S ATOM 0 H CYS A 13 -4.044 -1.702 -2.044 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.755 -1.103 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.909 -3.182 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.161 -2.462 -1.370 1.00 0.00 H new ATOM 192 N VAL A 14 -2.205 0.501 -1.649 1.00 0.00 N ATOM 193 CA VAL A 14 -1.451 1.704 -2.048 1.00 0.00 C ATOM 194 C VAL A 14 -2.162 2.995 -1.598 1.00 0.00 C ATOM 195 O VAL A 14 -1.512 3.963 -1.178 1.00 0.00 O ATOM 196 CB VAL A 14 -1.267 1.750 -3.593 1.00 0.00 C ATOM 197 CG1 VAL A 14 -0.426 2.946 -4.025 1.00 0.00 C ATOM 198 CG2 VAL A 14 -0.666 0.456 -4.113 1.00 0.00 C ATOM 0 H VAL A 14 -2.427 -0.113 -2.432 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.479 1.645 -1.559 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.258 1.866 -4.031 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.320 2.943 -5.110 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.916 3.868 -3.710 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.560 2.883 -3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.549 0.518 -5.195 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.309 0.296 -3.652 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.325 -0.376 -3.866 1.00 0.00 H new ATOM 208 N VAL A 15 -3.490 2.987 -1.652 1.00 0.00 N ATOM 209 CA VAL A 15 -4.299 4.150 -1.286 1.00 0.00 C ATOM 210 C VAL A 15 -4.091 4.561 0.189 1.00 0.00 C ATOM 211 O VAL A 15 -4.270 5.719 0.555 1.00 0.00 O ATOM 212 CB VAL A 15 -5.807 3.930 -1.598 1.00 0.00 C ATOM 213 CG1 VAL A 15 -6.419 2.844 -0.740 1.00 0.00 C ATOM 214 CG2 VAL A 15 -6.595 5.223 -1.495 1.00 0.00 C ATOM 0 H VAL A 15 -4.036 2.179 -1.949 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.952 4.976 -1.907 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.864 3.589 -2.632 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.472 2.729 -0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.897 1.903 -0.917 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.329 3.117 0.311 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.644 5.029 -1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.508 5.622 -0.485 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.200 5.948 -2.207 1.00 0.00 H new ATOM 224 N HIS A 16 -3.674 3.625 1.013 1.00 0.00 N ATOM 225 CA HIS A 16 -3.395 3.920 2.414 1.00 0.00 C ATOM 226 C HIS A 16 -2.146 4.794 2.499 1.00 0.00 C ATOM 227 O HIS A 16 -2.088 5.786 3.238 1.00 0.00 O ATOM 228 CB HIS A 16 -3.212 2.619 3.198 1.00 0.00 C ATOM 229 CG HIS A 16 -2.902 2.799 4.647 1.00 0.00 C ATOM 230 ND1 HIS A 16 -3.816 3.216 5.582 1.00 0.00 N ATOM 231 CD2 HIS A 16 -1.741 2.605 5.314 1.00 0.00 C ATOM 232 CE1 HIS A 16 -3.205 3.267 6.762 1.00 0.00 C ATOM 233 NE2 HIS A 16 -1.938 2.899 6.656 1.00 0.00 N ATOM 0 H HIS A 16 -3.519 2.653 0.745 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.233 4.459 2.855 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.122 2.025 3.107 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.408 2.044 2.738 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -4.793 3.447 5.403 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.812 2.275 4.874 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.679 3.569 7.684 1.00 0.00 H new ATOM 241 N CYS A 17 -1.188 4.456 1.691 1.00 0.00 N ATOM 242 CA CYS A 17 0.048 5.177 1.605 1.00 0.00 C ATOM 243 C CYS A 17 -0.211 6.551 1.008 1.00 0.00 C ATOM 244 O CYS A 17 0.333 7.563 1.476 1.00 0.00 O ATOM 245 CB CYS A 17 0.998 4.376 0.747 1.00 0.00 C ATOM 246 SG CYS A 17 1.114 2.648 1.292 1.00 0.00 S ATOM 0 H CYS A 17 -1.243 3.656 1.060 1.00 0.00 H new ATOM 0 HA CYS A 17 0.490 5.319 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.664 4.407 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.987 4.833 0.777 1.00 0.00 H new ATOM 251 N LEU A 18 -1.100 6.594 0.027 1.00 0.00 N ATOM 252 CA LEU A 18 -1.478 7.838 -0.624 1.00 0.00 C ATOM 253 C LEU A 18 -2.215 8.745 0.366 1.00 0.00 C ATOM 254 O LEU A 18 -2.070 9.963 0.332 1.00 0.00 O ATOM 255 CB LEU A 18 -2.373 7.556 -1.842 1.00 0.00 C ATOM 256 CG LEU A 18 -1.800 6.628 -2.928 1.00 0.00 C ATOM 257 CD1 LEU A 18 -2.792 6.462 -4.066 1.00 0.00 C ATOM 258 CD2 LEU A 18 -0.469 7.146 -3.457 1.00 0.00 C ATOM 0 H LEU A 18 -1.578 5.770 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.573 8.341 -0.964 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.307 7.123 -1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.622 8.509 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.623 5.654 -2.471 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.369 5.803 -4.824 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.716 6.029 -3.683 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.004 7.435 -4.509 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.093 6.467 -4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.610 8.137 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.249 7.205 -2.639 1.00 0.00 H new ATOM 270 N ALA A 19 -2.948 8.129 1.286 1.00 0.00 N ATOM 271 CA ALA A 19 -3.672 8.852 2.317 1.00 0.00 C ATOM 272 C ALA A 19 -2.708 9.441 3.335 1.00 0.00 C ATOM 273 O ALA A 19 -2.887 10.578 3.790 1.00 0.00 O ATOM 274 CB ALA A 19 -4.678 7.943 2.998 1.00 0.00 C ATOM 0 H ALA A 19 -3.055 7.116 1.336 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.214 9.672 1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.211 8.502 3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.390 7.571 2.261 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.157 7.102 3.456 1.00 0.00 H new ATOM 280 N LYS A 20 -1.688 8.670 3.691 1.00 0.00 N ATOM 281 CA LYS A 20 -0.664 9.137 4.621 1.00 0.00 C ATOM 282 C LYS A 20 0.274 10.165 3.981 1.00 0.00 C ATOM 283 O LYS A 20 0.923 10.942 4.686 1.00 0.00 O ATOM 284 CB LYS A 20 0.118 7.974 5.246 1.00 0.00 C ATOM 285 CG LYS A 20 -0.674 7.186 6.281 1.00 0.00 C ATOM 286 CD LYS A 20 0.143 6.055 6.876 1.00 0.00 C ATOM 287 CE LYS A 20 -0.606 5.389 8.019 1.00 0.00 C ATOM 288 NZ LYS A 20 0.106 4.207 8.547 1.00 0.00 N ATOM 0 H LYS A 20 -1.547 7.719 3.351 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.189 9.645 5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.438 7.297 4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.021 8.366 5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.000 7.856 7.076 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.573 6.780 5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.368 5.318 6.105 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.097 6.440 7.236 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.752 6.110 8.823 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.596 5.090 7.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.002 4.170 9.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.294 3.344 8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.116 4.274 8.306 1.00 0.00 H new ATOM 302 N GLY A 21 0.356 10.159 2.664 1.00 0.00 N ATOM 303 CA GLY A 21 1.139 11.175 1.971 1.00 0.00 C ATOM 304 C GLY A 21 2.392 10.623 1.346 1.00 0.00 C ATOM 305 O GLY A 21 3.288 11.375 0.945 1.00 0.00 O ATOM 0 H GLY A 21 -0.100 9.477 2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.525 11.634 1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.407 11.963 2.675 1.00 0.00 H new ATOM 309 N PHE A 22 2.447 9.326 1.240 1.00 0.00 N ATOM 310 CA PHE A 22 3.588 8.629 0.687 1.00 0.00 C ATOM 311 C PHE A 22 3.688 8.769 -0.801 1.00 0.00 C ATOM 312 O PHE A 22 2.693 9.064 -1.479 1.00 0.00 O ATOM 313 CB PHE A 22 3.541 7.150 1.076 1.00 0.00 C ATOM 314 CG PHE A 22 4.073 6.912 2.420 1.00 0.00 C ATOM 315 CD1 PHE A 22 3.262 6.912 3.531 1.00 0.00 C ATOM 316 CD2 PHE A 22 5.406 6.693 2.568 1.00 0.00 C ATOM 317 CE1 PHE A 22 3.798 6.690 4.776 1.00 0.00 C ATOM 318 CE2 PHE A 22 5.953 6.473 3.781 1.00 0.00 C ATOM 319 CZ PHE A 22 5.154 6.468 4.905 1.00 0.00 C ATOM 0 H PHE A 22 1.692 8.708 1.538 1.00 0.00 H new ATOM 0 HA PHE A 22 4.479 9.093 1.110 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.511 6.796 1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.112 6.568 0.353 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.202 7.087 3.424 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.042 6.695 1.695 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.162 6.689 5.649 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.015 6.301 3.872 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.586 6.292 5.879 1.00 0.00 H new ATOM 329 N ARG A 23 4.895 8.546 -1.312 1.00 0.00 N ATOM 330 CA ARG A 23 5.144 8.533 -2.742 1.00 0.00 C ATOM 331 C ARG A 23 4.475 7.313 -3.336 1.00 0.00 C ATOM 332 O ARG A 23 4.206 7.251 -4.541 1.00 0.00 O ATOM 333 CB ARG A 23 6.647 8.507 -3.053 1.00 0.00 C ATOM 334 CG ARG A 23 7.428 9.701 -2.525 1.00 0.00 C ATOM 335 CD ARG A 23 6.914 11.011 -3.087 1.00 0.00 C ATOM 336 NE ARG A 23 7.684 12.154 -2.589 1.00 0.00 N ATOM 337 CZ ARG A 23 7.411 13.435 -2.842 1.00 0.00 C ATOM 338 NH1 ARG A 23 6.331 13.768 -3.555 1.00 0.00 N ATOM 339 NH2 ARG A 23 8.214 14.385 -2.371 1.00 0.00 N ATOM 0 H ARG A 23 5.724 8.370 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 23 4.735 9.444 -3.178 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.075 7.596 -2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.779 8.453 -4.134 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.364 9.723 -1.437 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.482 9.586 -2.780 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.965 10.985 -4.176 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.865 11.135 -2.820 1.00 0.00 H new ATOM 0 HE ARG A 23 8.494 11.954 -2.002 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.710 13.041 -3.909 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.128 14.749 -3.745 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.034 14.132 -1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.010 15.366 -2.562 1.00 0.00 H new ATOM 353 N GLY A 24 4.158 6.367 -2.472 1.00 0.00 N ATOM 354 CA GLY A 24 3.471 5.203 -2.892 1.00 0.00 C ATOM 355 C GLY A 24 3.590 4.111 -1.891 1.00 0.00 C ATOM 356 O GLY A 24 4.254 4.274 -0.836 1.00 0.00 O ATOM 0 H GLY A 24 4.375 6.400 -1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.419 5.438 -3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.872 4.867 -3.848 1.00 0.00 H new ATOM 360 N GLY A 25 2.944 3.035 -2.177 1.00 0.00 N ATOM 361 CA GLY A 25 2.903 1.939 -1.297 1.00 0.00 C ATOM 362 C GLY A 25 2.684 0.690 -2.055 1.00 0.00 C ATOM 363 O GLY A 25 2.349 0.749 -3.236 1.00 0.00 O ATOM 0 H GLY A 25 2.424 2.898 -3.044 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.837 1.876 -0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.104 2.077 -0.568 1.00 0.00 H new ATOM 367 N TRP A 26 2.897 -0.423 -1.415 1.00 0.00 N ATOM 368 CA TRP A 26 2.755 -1.703 -2.040 1.00 0.00 C ATOM 369 C TRP A 26 2.674 -2.779 -0.982 1.00 0.00 C ATOM 370 O TRP A 26 3.275 -2.658 0.098 1.00 0.00 O ATOM 371 CB TRP A 26 3.945 -1.993 -3.003 1.00 0.00 C ATOM 372 CG TRP A 26 5.292 -2.253 -2.341 1.00 0.00 C ATOM 373 CD1 TRP A 26 6.016 -3.406 -2.408 1.00 0.00 C ATOM 374 CD2 TRP A 26 6.062 -1.359 -1.504 1.00 0.00 C ATOM 375 NE1 TRP A 26 7.182 -3.267 -1.698 1.00 0.00 N ATOM 376 CE2 TRP A 26 7.227 -2.036 -1.134 1.00 0.00 C ATOM 377 CE3 TRP A 26 5.876 -0.062 -1.048 1.00 0.00 C ATOM 378 CZ2 TRP A 26 8.200 -1.457 -0.330 1.00 0.00 C ATOM 379 CZ3 TRP A 26 6.827 0.522 -0.250 1.00 0.00 C ATOM 380 CH2 TRP A 26 7.982 -0.177 0.104 1.00 0.00 C ATOM 0 H TRP A 26 3.177 -0.466 -0.435 1.00 0.00 H new ATOM 0 HA TRP A 26 1.837 -1.698 -2.628 1.00 0.00 H new ATOM 0 HB2 TRP A 26 3.690 -2.859 -3.614 1.00 0.00 H new ATOM 0 HB3 TRP A 26 4.053 -1.146 -3.680 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.716 -4.296 -2.941 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.905 -3.981 -1.609 1.00 0.00 H new ATOM 0 HE3 TRP A 26 4.986 0.486 -1.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 9.095 -1.996 -0.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.681 1.531 0.107 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.718 0.301 0.733 1.00 0.00 H new ATOM 391 N CYS A 27 1.915 -3.786 -1.253 1.00 0.00 N ATOM 392 CA CYS A 27 1.887 -4.937 -0.399 1.00 0.00 C ATOM 393 C CYS A 27 3.008 -5.839 -0.848 1.00 0.00 C ATOM 394 O CYS A 27 3.160 -6.063 -2.054 1.00 0.00 O ATOM 395 CB CYS A 27 0.548 -5.661 -0.497 1.00 0.00 C ATOM 396 SG CYS A 27 0.441 -7.136 0.545 1.00 0.00 S ATOM 0 H CYS A 27 1.299 -3.841 -2.064 1.00 0.00 H new ATOM 0 HA CYS A 27 2.012 -4.643 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.249 -4.972 -0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.374 -5.946 -1.535 1.00 0.00 H new ATOM 401 N ASP A 28 3.810 -6.310 0.074 1.00 0.00 N ATOM 402 CA ASP A 28 4.948 -7.139 -0.279 1.00 0.00 C ATOM 403 C ASP A 28 4.615 -8.618 -0.103 1.00 0.00 C ATOM 404 O ASP A 28 3.471 -8.974 0.213 1.00 0.00 O ATOM 405 CB ASP A 28 6.211 -6.758 0.526 1.00 0.00 C ATOM 406 CG ASP A 28 6.199 -7.219 1.968 1.00 0.00 C ATOM 407 OD1 ASP A 28 5.729 -6.488 2.835 1.00 0.00 O ATOM 408 OD2 ASP A 28 6.716 -8.303 2.257 1.00 0.00 O ATOM 0 H ASP A 28 3.701 -6.137 1.073 1.00 0.00 H new ATOM 0 HA ASP A 28 5.169 -6.958 -1.331 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.084 -7.181 0.030 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.327 -5.674 0.505 1.00 0.00 H new ATOM 413 N SER A 29 5.615 -9.462 -0.279 1.00 0.00 N ATOM 414 CA SER A 29 5.465 -10.905 -0.242 1.00 0.00 C ATOM 415 C SER A 29 4.944 -11.430 1.113 1.00 0.00 C ATOM 416 O SER A 29 4.292 -12.475 1.173 1.00 0.00 O ATOM 417 CB SER A 29 6.799 -11.541 -0.626 1.00 0.00 C ATOM 418 OG SER A 29 7.869 -10.922 0.089 1.00 0.00 O ATOM 0 H SER A 29 6.573 -9.158 -0.455 1.00 0.00 H new ATOM 0 HA SER A 29 4.698 -11.190 -0.962 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.777 -12.609 -0.407 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.963 -11.439 -1.699 1.00 0.00 H new ATOM 0 HG SER A 29 8.718 -11.341 -0.166 1.00 0.00 H new ATOM 424 N ARG A 30 5.184 -10.679 2.177 1.00 0.00 N ATOM 425 CA ARG A 30 4.742 -11.069 3.519 1.00 0.00 C ATOM 426 C ARG A 30 3.256 -10.728 3.730 1.00 0.00 C ATOM 427 O ARG A 30 2.724 -10.915 4.839 1.00 0.00 O ATOM 428 CB ARG A 30 5.556 -10.322 4.567 1.00 0.00 C ATOM 429 CG ARG A 30 7.062 -10.515 4.497 1.00 0.00 C ATOM 430 CD ARG A 30 7.749 -9.473 5.361 1.00 0.00 C ATOM 431 NE ARG A 30 7.331 -8.127 4.949 1.00 0.00 N ATOM 432 CZ ARG A 30 7.412 -7.009 5.678 1.00 0.00 C ATOM 433 NH1 ARG A 30 8.070 -6.993 6.837 1.00 0.00 N ATOM 434 NH2 ARG A 30 6.848 -5.907 5.218 1.00 0.00 N ATOM 0 H ARG A 30 5.684 -9.791 2.143 1.00 0.00 H new ATOM 0 HA ARG A 30 4.884 -12.145 3.618 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.341 -9.257 4.476 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.214 -10.633 5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.327 -11.516 4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.402 -10.428 3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.499 -9.636 6.410 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.831 -9.570 5.272 1.00 0.00 H new ATOM 0 HE ARG A 30 6.939 -8.036 4.012 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.521 -7.842 7.179 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.123 -6.132 7.382 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.362 -5.919 4.322 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.899 -5.044 5.759 1.00 0.00 H new ATOM 448 N LYS A 31 2.600 -10.201 2.667 1.00 0.00 N ATOM 449 CA LYS A 31 1.181 -9.763 2.699 1.00 0.00 C ATOM 450 C LYS A 31 1.063 -8.525 3.582 1.00 0.00 C ATOM 451 O LYS A 31 0.003 -8.229 4.146 1.00 0.00 O ATOM 452 CB LYS A 31 0.245 -10.879 3.219 1.00 0.00 C ATOM 453 CG LYS A 31 0.230 -12.170 2.407 1.00 0.00 C ATOM 454 CD LYS A 31 -0.436 -12.004 1.054 1.00 0.00 C ATOM 455 CE LYS A 31 -0.535 -13.349 0.343 1.00 0.00 C ATOM 456 NZ LYS A 31 -1.352 -13.287 -0.884 1.00 0.00 N ATOM 0 H LYS A 31 3.042 -10.067 1.758 1.00 0.00 H new ATOM 0 HA LYS A 31 0.870 -9.530 1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.533 -11.120 4.242 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.771 -10.485 3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.254 -12.516 2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.291 -12.943 2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.431 -11.578 1.181 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.135 -11.304 0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.467 -13.696 0.090 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.965 -14.084 1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.386 -14.228 -1.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.317 -12.983 -0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.930 -12.607 -1.548 1.00 0.00 H new ATOM 470 N VAL A 32 2.151 -7.804 3.673 1.00 0.00 N ATOM 471 CA VAL A 32 2.222 -6.623 4.480 1.00 0.00 C ATOM 472 C VAL A 32 2.247 -5.416 3.579 1.00 0.00 C ATOM 473 O VAL A 32 2.910 -5.419 2.541 1.00 0.00 O ATOM 474 CB VAL A 32 3.482 -6.632 5.401 1.00 0.00 C ATOM 475 CG1 VAL A 32 3.553 -5.384 6.266 1.00 0.00 C ATOM 476 CG2 VAL A 32 3.506 -7.868 6.282 1.00 0.00 C ATOM 0 H VAL A 32 3.018 -8.026 3.183 1.00 0.00 H new ATOM 0 HA VAL A 32 1.345 -6.590 5.127 1.00 0.00 H new ATOM 0 HB VAL A 32 4.354 -6.647 4.747 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.443 -5.426 6.893 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.600 -4.501 5.628 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.666 -5.328 6.898 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.395 -7.848 6.913 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.615 -7.885 6.910 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.525 -8.760 5.656 1.00 0.00 H new ATOM 486 N CYS A 33 1.505 -4.426 3.946 1.00 0.00 N ATOM 487 CA CYS A 33 1.476 -3.200 3.227 1.00 0.00 C ATOM 488 C CYS A 33 2.570 -2.275 3.689 1.00 0.00 C ATOM 489 O CYS A 33 2.675 -1.954 4.874 1.00 0.00 O ATOM 490 CB CYS A 33 0.117 -2.550 3.325 1.00 0.00 C ATOM 491 SG CYS A 33 -1.107 -3.280 2.229 1.00 0.00 S ATOM 0 H CYS A 33 0.895 -4.447 4.763 1.00 0.00 H new ATOM 0 HA CYS A 33 1.659 -3.419 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.238 -2.622 4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.213 -1.489 3.094 1.00 0.00 H new ATOM 496 N ASN A 34 3.390 -1.869 2.762 1.00 0.00 N ATOM 497 CA ASN A 34 4.511 -1.007 3.041 1.00 0.00 C ATOM 498 C ASN A 34 4.305 0.255 2.290 1.00 0.00 C ATOM 499 O ASN A 34 3.830 0.228 1.160 1.00 0.00 O ATOM 500 CB ASN A 34 5.819 -1.619 2.534 1.00 0.00 C ATOM 501 CG ASN A 34 6.038 -3.027 2.971 1.00 0.00 C ATOM 502 OD1 ASN A 34 6.639 -3.292 4.005 1.00 0.00 O ATOM 503 ND2 ASN A 34 5.570 -3.940 2.182 1.00 0.00 N ATOM 0 H ASN A 34 3.301 -2.128 1.779 1.00 0.00 H new ATOM 0 HA ASN A 34 4.576 -0.854 4.118 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.827 -1.582 1.445 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.653 -1.008 2.880 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.696 -4.926 2.412 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.075 -3.674 1.331 1.00 0.00 H new ATOM 510 N CYS A 35 4.574 1.340 2.904 1.00 0.00 N ATOM 511 CA CYS A 35 4.515 2.610 2.242 1.00 0.00 C ATOM 512 C CYS A 35 5.889 3.210 2.239 1.00 0.00 C ATOM 513 O CYS A 35 6.532 3.268 3.293 1.00 0.00 O ATOM 514 CB CYS A 35 3.516 3.515 2.934 1.00 0.00 C ATOM 515 SG CYS A 35 1.853 2.792 3.165 1.00 0.00 S ATOM 0 H CYS A 35 4.845 1.388 3.886 1.00 0.00 H new ATOM 0 HA CYS A 35 4.180 2.485 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.914 3.792 3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.419 4.434 2.356 1.00 0.00 H new ATOM 520 N ARG A 36 6.342 3.647 1.070 1.00 0.00 N ATOM 521 CA ARG A 36 7.662 4.234 0.903 1.00 0.00 C ATOM 522 C ARG A 36 7.920 4.507 -0.552 1.00 0.00 C ATOM 523 O ARG A 36 8.207 5.631 -0.938 1.00 0.00 O ATOM 524 CB ARG A 36 8.766 3.290 1.427 1.00 0.00 C ATOM 525 CG ARG A 36 10.178 3.820 1.281 1.00 0.00 C ATOM 526 CD ARG A 36 11.188 2.831 1.829 1.00 0.00 C ATOM 527 NE ARG A 36 11.019 2.609 3.278 1.00 0.00 N ATOM 528 CZ ARG A 36 11.393 1.503 3.943 1.00 0.00 C ATOM 529 NH1 ARG A 36 11.900 0.460 3.290 1.00 0.00 N ATOM 530 NH2 ARG A 36 11.250 1.448 5.262 1.00 0.00 N ATOM 0 H ARG A 36 5.799 3.603 0.208 1.00 0.00 H new ATOM 0 HA ARG A 36 7.685 5.161 1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.578 3.083 2.481 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.693 2.340 0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.390 4.017 0.230 1.00 0.00 H new ATOM 0 HG3 ARG A 36 10.270 4.770 1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 36 11.087 1.882 1.303 1.00 0.00 H new ATOM 0 HD3 ARG A 36 12.196 3.197 1.634 1.00 0.00 H new ATOM 0 HE ARG A 36 10.583 3.356 3.819 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.007 0.496 2.276 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.181 -0.375 3.803 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.858 2.243 5.766 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.532 0.611 5.771 1.00 0.00 H new ATOM 544 N ARG A 37 7.772 3.478 -1.351 1.00 0.00 N ATOM 545 CA ARG A 37 8.184 3.529 -2.710 1.00 0.00 C ATOM 546 C ARG A 37 7.127 4.154 -3.619 1.00 0.00 C ATOM 547 O ARG A 37 7.295 5.322 -3.980 1.00 0.00 O ATOM 548 CB ARG A 37 8.698 2.149 -3.173 1.00 0.00 C ATOM 549 CG ARG A 37 7.685 1.087 -3.538 1.00 0.00 C ATOM 550 CD ARG A 37 8.365 -0.148 -4.121 1.00 0.00 C ATOM 551 NE ARG A 37 9.122 0.173 -5.341 1.00 0.00 N ATOM 552 CZ ARG A 37 9.765 -0.712 -6.119 1.00 0.00 C ATOM 553 NH1 ARG A 37 9.796 -1.998 -5.805 1.00 0.00 N ATOM 554 NH2 ARG A 37 10.399 -0.290 -7.208 1.00 0.00 N ATOM 555 OXT ARG A 37 6.113 3.509 -3.942 1.00 0.00 O ATOM 0 H ARG A 37 7.362 2.588 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 37 9.032 4.209 -2.790 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.339 2.308 -4.040 1.00 0.00 H new ATOM 0 HB3 ARG A 37 9.329 1.747 -2.380 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.113 0.807 -2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.976 1.490 -4.261 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.037 -0.578 -3.378 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.614 -0.905 -4.347 1.00 0.00 H new ATOM 0 HE ARG A 37 9.162 1.153 -5.620 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.327 -2.329 -4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.289 -2.658 -6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.395 0.701 -7.448 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.890 -0.957 -7.803 1.00 0.00 H new