USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 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 11 SER OG : rot -170:sc= -0.0024 USER MOD Set 1.2: A 14 THR OG1 : rot 3:sc= 0.0605 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -1.4 K(o=-1.4,f=-5.4!) USER MOD Single : A 13 ASN : amide:sc= 0.682 K(o=0.68,f=-6.7!) USER MOD Single : A 15 GLN : amide:sc= -0.158 K(o=-0.16,f=-1.4!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.93 X(o=-1.9,f=-2.1) USER MOD Single : A 28 ASN : amide:sc= 0.109 K(o=0.11,f=-14!) USER MOD Single : A 30 ASN : amide:sc= -0.842 K(o=-0.84,f=-3.1!) USER MOD Single : A 32 HIS : no HD1:sc= -0.32 X(o=-0.32,f=-0.031) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.140 -14.673 1.899 1.00 0.00 N ATOM 2 CA GLY A 1 -1.514 -14.536 3.333 1.00 0.00 C ATOM 3 C GLY A 1 -1.834 -13.104 3.714 1.00 0.00 C ATOM 4 O GLY A 1 -2.882 -12.575 3.344 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.931 -15.670 1.689 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.929 -14.351 1.302 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.299 -14.094 1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.379 -15.166 3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.696 -14.900 3.955 1.00 0.00 H new ATOM 10 N SER A 2 -0.929 -12.475 4.458 1.00 0.00 N ATOM 11 CA SER A 2 -1.121 -11.095 4.890 1.00 0.00 C ATOM 12 C SER A 2 -0.826 -10.123 3.753 1.00 0.00 C ATOM 13 O SER A 2 0.166 -10.269 3.037 1.00 0.00 O ATOM 14 CB SER A 2 -0.222 -10.785 6.088 1.00 0.00 C ATOM 15 OG SER A 2 -0.374 -9.439 6.506 1.00 0.00 O ATOM 0 H SER A 2 -0.057 -12.899 4.774 1.00 0.00 H new ATOM 0 HA SER A 2 -2.163 -10.974 5.185 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.466 -11.455 6.913 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.819 -10.971 5.823 1.00 0.00 H new ATOM 0 HG SER A 2 0.210 -9.267 7.274 1.00 0.00 H new ATOM 21 N CYS A 3 -1.693 -9.127 3.592 1.00 0.00 N ATOM 22 CA CYS A 3 -1.526 -8.129 2.545 1.00 0.00 C ATOM 23 C CYS A 3 -2.167 -6.808 2.953 1.00 0.00 C ATOM 24 O CYS A 3 -2.914 -6.744 3.930 1.00 0.00 O ATOM 25 CB CYS A 3 -2.136 -8.621 1.230 1.00 0.00 C ATOM 26 SG CYS A 3 -3.914 -9.014 1.325 1.00 0.00 S ATOM 0 H CYS A 3 -2.519 -8.991 4.175 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.458 -7.969 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.985 -7.858 0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.597 -9.510 0.904 1.00 0.00 H new ATOM 31 N VAL A 4 -1.872 -5.759 2.198 1.00 0.00 N ATOM 32 CA VAL A 4 -2.417 -4.441 2.471 1.00 0.00 C ATOM 33 C VAL A 4 -3.751 -4.247 1.744 1.00 0.00 C ATOM 34 O VAL A 4 -3.847 -4.513 0.551 1.00 0.00 O ATOM 35 CB VAL A 4 -1.424 -3.351 2.027 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.989 -1.960 2.269 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.100 -3.531 2.748 1.00 0.00 C ATOM 0 H VAL A 4 -1.254 -5.798 1.387 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.585 -4.358 3.545 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.256 -3.454 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.265 -1.212 1.946 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.913 -1.839 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.194 -1.831 3.332 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.597 -2.756 2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.258 -3.455 3.824 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.313 -4.511 2.510 1.00 0.00 H new ATOM 47 N PRO A 5 -4.803 -3.772 2.437 1.00 0.00 N ATOM 48 CA PRO A 5 -6.107 -3.556 1.807 1.00 0.00 C ATOM 49 C PRO A 5 -6.057 -2.435 0.772 1.00 0.00 C ATOM 50 O PRO A 5 -5.457 -1.379 1.004 1.00 0.00 O ATOM 51 CB PRO A 5 -7.032 -3.172 2.972 1.00 0.00 C ATOM 52 CG PRO A 5 -6.274 -3.503 4.215 1.00 0.00 C ATOM 53 CD PRO A 5 -4.819 -3.398 3.860 1.00 0.00 C ATOM 0 HA PRO A 5 -6.446 -4.440 1.267 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.285 -2.112 2.938 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.970 -3.725 2.926 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.529 -2.815 5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.518 -4.506 4.564 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.436 -2.390 4.018 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.206 -4.069 4.462 1.00 0.00 H new ATOM 61 N VAL A 6 -6.704 -2.656 -0.369 1.00 0.00 N ATOM 62 CA VAL A 6 -6.735 -1.660 -1.422 1.00 0.00 C ATOM 63 C VAL A 6 -7.336 -0.369 -0.897 1.00 0.00 C ATOM 64 O VAL A 6 -8.152 -0.384 0.023 1.00 0.00 O ATOM 65 CB VAL A 6 -7.522 -2.165 -2.648 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.594 -1.102 -3.733 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.878 -3.428 -3.185 1.00 0.00 C ATOM 0 H VAL A 6 -7.211 -3.515 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.711 -1.470 -1.743 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.542 -2.387 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.155 -1.488 -4.584 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.093 -0.216 -3.341 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.586 -0.839 -4.052 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.437 -3.782 -4.051 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.850 -3.216 -3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.883 -4.196 -2.412 1.00 0.00 H new ATOM 77 N ASP A 7 -6.890 0.744 -1.460 1.00 0.00 N ATOM 78 CA ASP A 7 -7.335 2.058 -1.038 1.00 0.00 C ATOM 79 C ASP A 7 -6.722 2.428 0.316 1.00 0.00 C ATOM 80 O ASP A 7 -7.060 3.466 0.886 1.00 0.00 O ATOM 81 CB ASP A 7 -8.860 2.129 -0.973 1.00 0.00 C ATOM 82 CG ASP A 7 -9.517 1.621 -2.241 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.480 2.343 -3.260 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.070 0.501 -2.215 1.00 0.00 O ATOM 0 H ASP A 7 -6.211 0.759 -2.221 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.995 2.780 -1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.212 1.543 -0.124 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.166 3.160 -0.797 1.00 0.00 H new ATOM 89 N GLN A 8 -5.806 1.590 0.830 1.00 0.00 N ATOM 90 CA GLN A 8 -5.160 1.870 2.102 1.00 0.00 C ATOM 91 C GLN A 8 -3.662 2.081 1.903 1.00 0.00 C ATOM 92 O GLN A 8 -3.088 1.595 0.927 1.00 0.00 O ATOM 93 CB GLN A 8 -5.405 0.736 3.097 1.00 0.00 C ATOM 94 CG GLN A 8 -6.864 0.329 3.207 1.00 0.00 C ATOM 95 CD GLN A 8 -7.766 1.490 3.577 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.252 2.215 2.709 1.00 0.00 O ATOM 97 NE2 GLN A 8 -7.995 1.672 4.873 1.00 0.00 N ATOM 0 H GLN A 8 -5.505 0.724 0.382 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.593 2.784 2.509 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.816 -0.131 2.799 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.047 1.042 4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.192 -0.093 2.257 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.963 -0.456 3.956 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.571 1.047 5.558 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.594 2.437 5.182 1.00 0.00 H new ATOM 106 N PRO A 9 -3.003 2.821 2.813 1.00 0.00 N ATOM 107 CA PRO A 9 -1.569 3.095 2.702 1.00 0.00 C ATOM 108 C PRO A 9 -0.706 1.852 2.852 1.00 0.00 C ATOM 109 O PRO A 9 -0.982 0.975 3.670 1.00 0.00 O ATOM 110 CB PRO A 9 -1.287 4.073 3.841 1.00 0.00 C ATOM 111 CG PRO A 9 -2.406 3.885 4.809 1.00 0.00 C ATOM 112 CD PRO A 9 -3.599 3.460 4.002 1.00 0.00 C ATOM 0 HA PRO A 9 -1.325 3.486 1.714 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.324 3.865 4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.250 5.100 3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.152 3.131 5.554 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.612 4.809 5.349 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.231 2.766 4.556 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.223 4.311 3.730 1.00 0.00 H new ATOM 120 N CYS A 10 0.352 1.803 2.055 1.00 0.00 N ATOM 121 CA CYS A 10 1.290 0.690 2.082 1.00 0.00 C ATOM 122 C CYS A 10 2.721 1.202 2.200 1.00 0.00 C ATOM 123 O CYS A 10 2.956 2.406 2.294 1.00 0.00 O ATOM 124 CB CYS A 10 1.147 -0.165 0.822 1.00 0.00 C ATOM 125 SG CYS A 10 1.008 0.794 -0.721 1.00 0.00 S ATOM 0 H CYS A 10 0.583 2.528 1.376 1.00 0.00 H new ATOM 0 HA CYS A 10 1.062 0.074 2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.008 -0.829 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.265 -0.797 0.924 1.00 0.00 H new ATOM 130 N SER A 11 3.671 0.277 2.192 1.00 0.00 N ATOM 131 CA SER A 11 5.081 0.627 2.297 1.00 0.00 C ATOM 132 C SER A 11 5.928 -0.249 1.379 1.00 0.00 C ATOM 133 O SER A 11 5.720 -1.459 1.292 1.00 0.00 O ATOM 134 CB SER A 11 5.558 0.481 3.743 1.00 0.00 C ATOM 135 OG SER A 11 4.477 0.601 4.652 1.00 0.00 O ATOM 0 H SER A 11 3.490 -0.724 2.114 1.00 0.00 H new ATOM 0 HA SER A 11 5.196 1.666 1.987 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.041 -0.487 3.874 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.307 1.243 3.961 1.00 0.00 H new ATOM 0 HG SER A 11 4.824 0.663 5.566 1.00 0.00 H new ATOM 141 N LEU A 12 6.881 0.374 0.694 1.00 0.00 N ATOM 142 CA LEU A 12 7.763 -0.344 -0.222 1.00 0.00 C ATOM 143 C LEU A 12 8.507 -1.480 0.482 1.00 0.00 C ATOM 144 O LEU A 12 8.973 -2.417 -0.167 1.00 0.00 O ATOM 145 CB LEU A 12 8.770 0.621 -0.854 1.00 0.00 C ATOM 146 CG LEU A 12 9.574 1.467 0.136 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.615 0.616 0.846 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.234 2.637 -0.582 1.00 0.00 C ATOM 0 H LEU A 12 7.063 1.376 0.755 1.00 0.00 H new ATOM 0 HA LEU A 12 7.139 -0.782 -1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.466 0.046 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.234 1.290 -1.527 1.00 0.00 H new ATOM 0 HG LEU A 12 8.891 1.864 0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.176 1.236 1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.118 -0.187 1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.298 0.189 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.802 3.230 0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.905 2.259 -1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.468 3.261 -1.042 1.00 0.00 H new ATOM 160 N ASN A 13 8.619 -1.396 1.806 1.00 0.00 N ATOM 161 CA ASN A 13 9.311 -2.422 2.577 1.00 0.00 C ATOM 162 C ASN A 13 8.334 -3.330 3.329 1.00 0.00 C ATOM 163 O ASN A 13 8.758 -4.224 4.062 1.00 0.00 O ATOM 164 CB ASN A 13 10.280 -1.772 3.566 1.00 0.00 C ATOM 165 CG ASN A 13 9.587 -0.794 4.495 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.563 -0.206 4.145 1.00 0.00 O ATOM 167 ND2 ASN A 13 10.144 -0.614 5.687 1.00 0.00 N ATOM 0 H ASN A 13 8.241 -0.631 2.364 1.00 0.00 H new ATOM 0 HA ASN A 13 9.865 -3.042 1.872 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.767 -2.548 4.157 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.064 -1.252 3.015 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.723 0.032 6.354 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.993 -1.122 5.935 1.00 0.00 H new ATOM 174 N THR A 14 7.031 -3.108 3.153 1.00 0.00 N ATOM 175 CA THR A 14 6.029 -3.918 3.825 1.00 0.00 C ATOM 176 C THR A 14 5.426 -4.940 2.867 1.00 0.00 C ATOM 177 O THR A 14 5.824 -5.030 1.706 1.00 0.00 O ATOM 178 CB THR A 14 4.929 -3.027 4.404 1.00 0.00 C ATOM 179 OG1 THR A 14 4.437 -2.136 3.420 1.00 0.00 O ATOM 180 CG2 THR A 14 5.395 -2.199 5.582 1.00 0.00 C ATOM 0 H THR A 14 6.651 -2.376 2.552 1.00 0.00 H new ATOM 0 HA THR A 14 6.515 -4.455 4.639 1.00 0.00 H new ATOM 0 HB THR A 14 4.149 -3.709 4.743 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.882 -2.314 2.565 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.569 -1.589 5.947 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.738 -2.860 6.378 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.214 -1.551 5.270 1.00 0.00 H new ATOM 188 N GLN A 15 4.464 -5.706 3.365 1.00 0.00 N ATOM 189 CA GLN A 15 3.800 -6.724 2.563 1.00 0.00 C ATOM 190 C GLN A 15 3.060 -6.095 1.380 1.00 0.00 C ATOM 191 O GLN A 15 2.687 -4.923 1.429 1.00 0.00 O ATOM 192 CB GLN A 15 2.820 -7.514 3.431 1.00 0.00 C ATOM 193 CG GLN A 15 3.446 -8.080 4.694 1.00 0.00 C ATOM 194 CD GLN A 15 3.940 -9.503 4.511 1.00 0.00 C ATOM 195 OE1 GLN A 15 3.343 -10.289 3.777 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.036 -9.840 5.182 1.00 0.00 N ATOM 0 H GLN A 15 4.125 -5.641 4.325 1.00 0.00 H new ATOM 0 HA GLN A 15 4.560 -7.399 2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.988 -6.866 3.707 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.405 -8.333 2.843 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.279 -7.446 4.998 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.714 -8.054 5.501 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.499 -9.155 5.780 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.415 -10.784 5.099 1.00 0.00 H new ATOM 205 N PRO A 16 2.833 -6.864 0.294 1.00 0.00 N ATOM 206 CA PRO A 16 2.131 -6.359 -0.892 1.00 0.00 C ATOM 207 C PRO A 16 0.683 -5.993 -0.587 1.00 0.00 C ATOM 208 O PRO A 16 0.242 -6.075 0.559 1.00 0.00 O ATOM 209 CB PRO A 16 2.191 -7.529 -1.880 1.00 0.00 C ATOM 210 CG PRO A 16 2.409 -8.736 -1.034 1.00 0.00 C ATOM 211 CD PRO A 16 3.235 -8.277 0.133 1.00 0.00 C ATOM 0 HA PRO A 16 2.586 -5.446 -1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.267 -7.610 -2.453 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.001 -7.398 -2.598 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.460 -9.155 -0.700 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.923 -9.517 -1.593 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.025 -8.860 1.030 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.302 -8.372 -0.067 1.00 0.00 H new ATOM 219 N CYS A 17 -0.050 -5.588 -1.617 1.00 0.00 N ATOM 220 CA CYS A 17 -1.448 -5.209 -1.452 1.00 0.00 C ATOM 221 C CYS A 17 -2.368 -6.412 -1.629 1.00 0.00 C ATOM 222 O CYS A 17 -1.919 -7.517 -1.932 1.00 0.00 O ATOM 223 CB CYS A 17 -1.828 -4.112 -2.447 1.00 0.00 C ATOM 224 SG CYS A 17 -0.768 -2.632 -2.368 1.00 0.00 S ATOM 0 H CYS A 17 0.299 -5.514 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.571 -4.827 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.786 -4.522 -3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.861 -3.815 -2.266 1.00 0.00 H new ATOM 229 N CYS A 18 -3.658 -6.179 -1.427 1.00 0.00 N ATOM 230 CA CYS A 18 -4.665 -7.224 -1.549 1.00 0.00 C ATOM 231 C CYS A 18 -5.434 -7.076 -2.857 1.00 0.00 C ATOM 232 O CYS A 18 -5.343 -6.050 -3.529 1.00 0.00 O ATOM 233 CB CYS A 18 -5.633 -7.158 -0.366 1.00 0.00 C ATOM 234 SG CYS A 18 -4.822 -7.199 1.267 1.00 0.00 S ATOM 0 H CYS A 18 -4.034 -5.265 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.162 -8.191 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.222 -6.244 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.330 -7.993 -0.434 1.00 0.00 H new ATOM 239 N ASP A 19 -6.191 -8.107 -3.214 1.00 0.00 N ATOM 240 CA ASP A 19 -6.979 -8.092 -4.447 1.00 0.00 C ATOM 241 C ASP A 19 -6.099 -7.784 -5.656 1.00 0.00 C ATOM 242 O ASP A 19 -6.547 -7.167 -6.623 1.00 0.00 O ATOM 243 CB ASP A 19 -8.104 -7.061 -4.344 1.00 0.00 C ATOM 244 CG ASP A 19 -9.030 -7.330 -3.173 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.789 -8.319 -3.232 1.00 0.00 O ATOM 246 OD2 ASP A 19 -8.995 -6.550 -2.197 1.00 0.00 O ATOM 0 H ASP A 19 -6.278 -8.965 -2.669 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.413 -9.083 -4.582 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.672 -6.065 -4.241 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.682 -7.064 -5.268 1.00 0.00 H new ATOM 251 N ASP A 20 -4.844 -8.215 -5.588 1.00 0.00 N ATOM 252 CA ASP A 20 -3.892 -7.989 -6.667 1.00 0.00 C ATOM 253 C ASP A 20 -3.639 -6.499 -6.871 1.00 0.00 C ATOM 254 O ASP A 20 -3.476 -6.034 -7.999 1.00 0.00 O ATOM 255 CB ASP A 20 -4.397 -8.623 -7.962 1.00 0.00 C ATOM 256 CG ASP A 20 -3.929 -10.055 -8.127 1.00 0.00 C ATOM 257 OD1 ASP A 20 -4.621 -10.968 -7.629 1.00 0.00 O ATOM 258 OD2 ASP A 20 -2.868 -10.265 -8.753 1.00 0.00 O ATOM 0 H ASP A 20 -4.462 -8.725 -4.792 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.948 -8.458 -6.389 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.487 -8.596 -7.975 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.053 -8.032 -8.811 1.00 0.00 H new ATOM 263 N ALA A 21 -3.599 -5.753 -5.771 1.00 0.00 N ATOM 264 CA ALA A 21 -3.358 -4.316 -5.831 1.00 0.00 C ATOM 265 C ALA A 21 -1.870 -4.020 -5.964 1.00 0.00 C ATOM 266 O ALA A 21 -1.039 -4.928 -5.937 1.00 0.00 O ATOM 267 CB ALA A 21 -3.922 -3.626 -4.597 1.00 0.00 C ATOM 0 H ALA A 21 -3.730 -6.120 -4.828 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.867 -3.926 -6.713 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.732 -2.555 -4.661 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.996 -3.801 -4.541 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.442 -4.027 -3.704 1.00 0.00 H new ATOM 273 N THR A 22 -1.539 -2.742 -6.103 1.00 0.00 N ATOM 274 CA THR A 22 -0.154 -2.320 -6.236 1.00 0.00 C ATOM 275 C THR A 22 0.112 -1.073 -5.401 1.00 0.00 C ATOM 276 O THR A 22 -0.723 -0.169 -5.335 1.00 0.00 O ATOM 277 CB THR A 22 0.174 -2.048 -7.704 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.070 -3.198 -8.495 1.00 0.00 O ATOM 279 CG2 THR A 22 1.610 -1.633 -7.929 1.00 0.00 C ATOM 0 H THR A 22 -2.215 -1.979 -6.126 1.00 0.00 H new ATOM 0 HA THR A 22 0.487 -3.123 -5.871 1.00 0.00 H new ATOM 0 HB THR A 22 -0.476 -1.223 -7.996 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.145 -3.003 -9.431 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.775 -1.456 -8.992 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.816 -0.719 -7.372 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.276 -2.425 -7.586 1.00 0.00 H new ATOM 287 N CYS A 23 1.280 -1.028 -4.769 1.00 0.00 N ATOM 288 CA CYS A 23 1.657 0.112 -3.943 1.00 0.00 C ATOM 289 C CYS A 23 2.143 1.255 -4.832 1.00 0.00 C ATOM 290 O CYS A 23 3.181 1.146 -5.485 1.00 0.00 O ATOM 291 CB CYS A 23 2.749 -0.300 -2.952 1.00 0.00 C ATOM 292 SG CYS A 23 2.887 0.782 -1.492 1.00 0.00 S ATOM 0 H CYS A 23 1.981 -1.767 -4.813 1.00 0.00 H new ATOM 0 HA CYS A 23 0.788 0.453 -3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.553 -1.319 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.707 -0.314 -3.471 1.00 0.00 H new ATOM 297 N THR A 24 1.374 2.341 -4.874 1.00 0.00 N ATOM 298 CA THR A 24 1.710 3.487 -5.704 1.00 0.00 C ATOM 299 C THR A 24 1.841 4.766 -4.878 1.00 0.00 C ATOM 300 O THR A 24 1.265 4.894 -3.798 1.00 0.00 O ATOM 301 CB THR A 24 0.642 3.673 -6.792 1.00 0.00 C ATOM 302 OG1 THR A 24 0.689 2.608 -7.724 1.00 0.00 O ATOM 303 CG2 THR A 24 0.776 4.968 -7.571 1.00 0.00 C ATOM 0 H THR A 24 0.512 2.448 -4.340 1.00 0.00 H new ATOM 0 HA THR A 24 2.677 3.291 -6.167 1.00 0.00 H new ATOM 0 HB THR A 24 -0.306 3.696 -6.254 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.001 2.742 -8.409 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.014 5.025 -8.320 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.691 5.814 -6.888 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.747 4.997 -8.065 1.00 0.00 H new ATOM 311 N GLN A 25 2.592 5.711 -5.428 1.00 0.00 N ATOM 312 CA GLN A 25 2.806 7.001 -4.798 1.00 0.00 C ATOM 313 C GLN A 25 1.545 7.857 -4.911 1.00 0.00 C ATOM 314 O GLN A 25 0.897 7.893 -5.957 1.00 0.00 O ATOM 315 CB GLN A 25 3.992 7.709 -5.462 1.00 0.00 C ATOM 316 CG GLN A 25 4.207 9.128 -4.974 1.00 0.00 C ATOM 317 CD GLN A 25 5.583 9.665 -5.319 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.600 9.047 -5.003 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.620 10.821 -5.970 1.00 0.00 N ATOM 0 H GLN A 25 3.069 5.602 -6.323 1.00 0.00 H new ATOM 0 HA GLN A 25 3.029 6.851 -3.742 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.898 7.130 -5.279 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.836 7.725 -6.541 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.448 9.777 -5.412 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.070 9.161 -3.893 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.752 11.298 -6.212 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.517 11.232 -6.229 1.00 0.00 H new ATOM 328 N GLU A 26 1.210 8.539 -3.827 1.00 0.00 N ATOM 329 CA GLU A 26 0.031 9.397 -3.793 1.00 0.00 C ATOM 330 C GLU A 26 0.202 10.515 -2.770 1.00 0.00 C ATOM 331 O GLU A 26 1.249 10.632 -2.132 1.00 0.00 O ATOM 332 CB GLU A 26 -1.215 8.572 -3.465 1.00 0.00 C ATOM 333 CG GLU A 26 -1.430 7.399 -4.408 1.00 0.00 C ATOM 334 CD GLU A 26 -2.737 6.675 -4.147 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.669 7.307 -3.608 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.827 5.475 -4.484 1.00 0.00 O ATOM 0 H GLU A 26 1.739 8.516 -2.955 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.090 9.848 -4.778 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.135 8.198 -2.444 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.090 9.221 -3.499 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.416 7.757 -5.437 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.603 6.697 -4.304 1.00 0.00 H new ATOM 343 N ARG A 27 -0.833 11.334 -2.621 1.00 0.00 N ATOM 344 CA ARG A 27 -0.798 12.446 -1.676 1.00 0.00 C ATOM 345 C ARG A 27 -1.756 12.204 -0.515 1.00 0.00 C ATOM 346 O ARG A 27 -2.815 11.601 -0.686 1.00 0.00 O ATOM 347 CB ARG A 27 -1.157 13.754 -2.385 1.00 0.00 C ATOM 348 CG ARG A 27 -0.020 14.327 -3.216 1.00 0.00 C ATOM 349 CD ARG A 27 0.706 15.443 -2.480 1.00 0.00 C ATOM 350 NE ARG A 27 0.316 16.765 -2.969 1.00 0.00 N ATOM 351 CZ ARG A 27 0.589 17.222 -4.192 1.00 0.00 C ATOM 352 NH1 ARG A 27 1.257 16.470 -5.061 1.00 0.00 N ATOM 353 NH2 ARG A 27 0.192 18.435 -4.547 1.00 0.00 N ATOM 0 H ARG A 27 -1.706 11.250 -3.141 1.00 0.00 H new ATOM 0 HA ARG A 27 0.214 12.521 -1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.018 13.583 -3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.459 14.490 -1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.686 13.534 -3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.414 14.708 -4.158 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.492 15.373 -1.413 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.782 15.315 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.197 17.377 -2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.565 15.535 -4.795 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.461 16.828 -5.994 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.321 19.018 -3.886 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.400 18.786 -5.482 1.00 0.00 H new ATOM 367 N ASN A 28 -1.377 12.679 0.668 1.00 0.00 N ATOM 368 CA ASN A 28 -2.204 12.513 1.858 1.00 0.00 C ATOM 369 C ASN A 28 -2.893 13.822 2.231 1.00 0.00 C ATOM 370 O ASN A 28 -2.781 14.820 1.518 1.00 0.00 O ATOM 371 CB ASN A 28 -1.353 12.018 3.031 1.00 0.00 C ATOM 372 CG ASN A 28 -0.277 13.009 3.430 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.048 14.003 2.742 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.389 12.741 4.548 1.00 0.00 N ATOM 0 H ASN A 28 -0.504 13.181 0.828 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.971 11.771 1.635 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.999 11.824 3.887 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.887 11.070 2.762 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.124 13.372 4.867 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.165 11.904 5.087 1.00 0.00 H new ATOM 381 N GLU A 29 -3.603 13.811 3.354 1.00 0.00 N ATOM 382 CA GLU A 29 -4.307 14.994 3.826 1.00 0.00 C ATOM 383 C GLU A 29 -3.326 16.122 4.132 1.00 0.00 C ATOM 384 O GLU A 29 -3.654 17.300 3.984 1.00 0.00 O ATOM 385 CB GLU A 29 -5.123 14.659 5.074 1.00 0.00 C ATOM 386 CG GLU A 29 -4.350 13.861 6.111 1.00 0.00 C ATOM 387 CD GLU A 29 -5.004 13.893 7.479 1.00 0.00 C ATOM 388 OE1 GLU A 29 -5.759 14.850 7.753 1.00 0.00 O ATOM 389 OE2 GLU A 29 -4.761 12.963 8.277 1.00 0.00 O ATOM 0 H GLU A 29 -3.705 12.993 3.954 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.982 15.327 3.037 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.473 15.586 5.528 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.007 14.094 4.779 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.264 12.827 5.778 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.337 14.257 6.187 1.00 0.00 H new ATOM 396 N ASN A 30 -2.121 15.754 4.557 1.00 0.00 N ATOM 397 CA ASN A 30 -1.094 16.735 4.882 1.00 0.00 C ATOM 398 C ASN A 30 -0.491 17.336 3.615 1.00 0.00 C ATOM 399 O ASN A 30 -0.045 18.483 3.614 1.00 0.00 O ATOM 400 CB ASN A 30 0.007 16.089 5.727 1.00 0.00 C ATOM 401 CG ASN A 30 -0.523 15.522 7.029 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.258 14.535 7.036 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.151 16.145 8.142 1.00 0.00 N ATOM 0 H ASN A 30 -1.833 14.784 4.684 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.561 17.536 5.454 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.482 15.293 5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.777 16.829 5.943 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.476 15.808 9.048 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.460 16.960 8.090 1.00 0.00 H new ATOM 410 N GLY A 31 -0.482 16.556 2.538 1.00 0.00 N ATOM 411 CA GLY A 31 0.068 17.034 1.281 1.00 0.00 C ATOM 412 C GLY A 31 1.427 16.434 0.950 1.00 0.00 C ATOM 413 O GLY A 31 2.006 16.749 -0.089 1.00 0.00 O ATOM 0 H GLY A 31 -0.845 15.603 2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.629 16.802 0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.158 18.119 1.322 1.00 0.00 H new ATOM 417 N HIS A 32 1.941 15.568 1.823 1.00 0.00 N ATOM 418 CA HIS A 32 3.235 14.937 1.595 1.00 0.00 C ATOM 419 C HIS A 32 3.075 13.659 0.779 1.00 0.00 C ATOM 420 O HIS A 32 2.000 13.059 0.754 1.00 0.00 O ATOM 421 CB HIS A 32 3.918 14.625 2.927 1.00 0.00 C ATOM 422 CG HIS A 32 5.398 14.434 2.810 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.115 13.587 3.629 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.299 14.986 1.963 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.392 13.627 3.291 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.529 14.468 2.283 1.00 0.00 N ATOM 0 H HIS A 32 1.481 15.290 2.690 1.00 0.00 H new ATOM 0 HA HIS A 32 3.858 15.633 1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.719 15.436 3.627 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.476 13.723 3.350 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.089 15.701 1.181 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.188 13.067 3.760 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.407 14.696 1.817 1.00 0.00 H new ATOM 435 N THR A 33 4.147 13.246 0.112 1.00 0.00 N ATOM 436 CA THR A 33 4.115 12.039 -0.704 1.00 0.00 C ATOM 437 C THR A 33 3.963 10.797 0.167 1.00 0.00 C ATOM 438 O THR A 33 4.595 10.678 1.216 1.00 0.00 O ATOM 439 CB THR A 33 5.384 11.926 -1.550 1.00 0.00 C ATOM 440 OG1 THR A 33 5.559 13.084 -2.347 1.00 0.00 O ATOM 441 CG2 THR A 33 5.378 10.728 -2.475 1.00 0.00 C ATOM 0 H THR A 33 5.046 13.728 0.120 1.00 0.00 H new ATOM 0 HA THR A 33 3.253 12.108 -1.367 1.00 0.00 H new ATOM 0 HB THR A 33 6.200 11.811 -0.837 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.377 12.994 -2.880 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.306 10.705 -3.047 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.292 9.814 -1.887 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.532 10.800 -3.158 1.00 0.00 H new ATOM 449 N VAL A 34 3.118 9.876 -0.280 1.00 0.00 N ATOM 450 CA VAL A 34 2.875 8.639 0.450 1.00 0.00 C ATOM 451 C VAL A 34 2.657 7.479 -0.511 1.00 0.00 C ATOM 452 O VAL A 34 2.575 7.671 -1.722 1.00 0.00 O ATOM 453 CB VAL A 34 1.649 8.765 1.376 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.907 9.792 2.467 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.409 9.129 0.575 1.00 0.00 C ATOM 0 H VAL A 34 2.588 9.963 -1.147 1.00 0.00 H new ATOM 0 HA VAL A 34 3.758 8.446 1.059 1.00 0.00 H new ATOM 0 HB VAL A 34 1.476 7.799 1.851 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.031 9.867 3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.768 9.484 3.061 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.108 10.762 2.013 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.446 9.213 1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.569 10.081 0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.214 8.354 -0.166 1.00 0.00 H new ATOM 465 N TYR A 35 2.565 6.275 0.034 1.00 0.00 N ATOM 466 CA TYR A 35 2.354 5.081 -0.780 1.00 0.00 C ATOM 467 C TYR A 35 1.026 4.423 -0.426 1.00 0.00 C ATOM 468 O TYR A 35 0.773 4.103 0.735 1.00 0.00 O ATOM 469 CB TYR A 35 3.503 4.088 -0.584 1.00 0.00 C ATOM 470 CG TYR A 35 4.871 4.734 -0.548 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.206 5.745 -1.439 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.826 4.330 0.376 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.454 6.338 -1.409 1.00 0.00 C ATOM 474 CE2 TYR A 35 7.076 4.918 0.412 1.00 0.00 C ATOM 475 CZ TYR A 35 7.386 5.920 -0.483 1.00 0.00 C ATOM 476 OH TYR A 35 8.630 6.508 -0.450 1.00 0.00 O ATOM 0 H TYR A 35 2.633 6.096 1.036 1.00 0.00 H new ATOM 0 HA TYR A 35 2.327 5.381 -1.828 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.345 3.543 0.347 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.479 3.355 -1.391 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.479 6.073 -2.167 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.588 3.544 1.077 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.698 7.125 -2.107 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.807 4.594 1.138 1.00 0.00 H new ATOM 0 HH TYR A 35 9.166 6.099 0.261 1.00 0.00 H new ATOM 486 N TYR A 36 0.172 4.232 -1.430 1.00 0.00 N ATOM 487 CA TYR A 36 -1.135 3.620 -1.211 1.00 0.00 C ATOM 488 C TYR A 36 -1.338 2.402 -2.105 1.00 0.00 C ATOM 489 O TYR A 36 -0.588 2.180 -3.054 1.00 0.00 O ATOM 490 CB TYR A 36 -2.245 4.643 -1.462 1.00 0.00 C ATOM 491 CG TYR A 36 -2.659 5.403 -0.222 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.823 6.359 0.340 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.886 5.165 0.385 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.198 7.056 1.474 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.268 5.858 1.518 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.420 6.802 2.058 1.00 0.00 C ATOM 497 OH TYR A 36 -3.797 7.494 3.186 1.00 0.00 O ATOM 0 H TYR A 36 0.361 4.491 -2.398 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.177 3.287 -0.174 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.909 5.353 -2.218 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.115 4.130 -1.871 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.865 6.561 -0.116 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.552 4.426 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.536 7.796 1.900 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.225 5.661 1.978 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.686 7.196 3.470 1.00 0.00 H new ATOM 507 N CYS A 37 -2.359 1.614 -1.785 1.00 0.00 N ATOM 508 CA CYS A 37 -2.671 0.407 -2.549 1.00 0.00 C ATOM 509 C CYS A 37 -3.829 0.655 -3.509 1.00 0.00 C ATOM 510 O CYS A 37 -4.849 1.233 -3.135 1.00 0.00 O ATOM 511 CB CYS A 37 -3.021 -0.743 -1.602 1.00 0.00 C ATOM 512 SG CYS A 37 -1.570 -1.544 -0.852 1.00 0.00 S ATOM 0 H CYS A 37 -2.987 1.788 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.790 0.138 -3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.666 -0.365 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.594 -1.491 -2.150 1.00 0.00 H new ATOM 517 N ARG A 38 -3.659 0.213 -4.752 1.00 0.00 N ATOM 518 CA ARG A 38 -4.683 0.387 -5.773 1.00 0.00 C ATOM 519 C ARG A 38 -4.964 -0.927 -6.489 1.00 0.00 C ATOM 520 O ARG A 38 -4.050 -1.582 -6.992 1.00 0.00 O ATOM 521 CB ARG A 38 -4.249 1.448 -6.785 1.00 0.00 C ATOM 522 CG ARG A 38 -3.946 2.797 -6.157 1.00 0.00 C ATOM 523 CD ARG A 38 -5.205 3.459 -5.625 1.00 0.00 C ATOM 524 NE ARG A 38 -5.123 4.917 -5.680 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.058 5.738 -5.199 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.155 5.253 -4.627 1.00 0.00 N ATOM 527 NH2 ARG A 38 -5.896 7.050 -5.294 1.00 0.00 N ATOM 0 H ARG A 38 -2.820 -0.269 -5.075 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.598 0.716 -5.281 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.363 1.095 -7.312 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.035 1.571 -7.530 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.230 2.669 -5.345 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.477 3.446 -6.896 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.064 3.122 -6.205 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.372 3.144 -4.595 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.299 5.333 -6.114 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.288 4.244 -4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.864 5.889 -4.262 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.058 7.430 -5.734 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.609 7.680 -4.927 1.00 0.00 H new ATOM 541 N ALA A 39 -6.233 -1.307 -6.530 1.00 0.00 N ATOM 542 CA ALA A 39 -6.640 -2.545 -7.183 1.00 0.00 C ATOM 543 C ALA A 39 -6.499 -2.437 -8.698 1.00 0.00 C ATOM 544 O ALA A 39 -7.109 -3.263 -9.408 1.00 0.00 O ATOM 545 CB ALA A 39 -8.072 -2.894 -6.807 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.781 -1.526 -9.161 1.00 0.00 O ATOM 0 H ALA A 39 -7.000 -0.776 -6.118 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.982 -3.343 -6.839 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.363 -3.821 -7.302 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.144 -3.021 -5.727 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.737 -2.090 -7.123 1.00 0.00 H new TER 552 ALA A 39