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 2 SER OG : rot -101:sc= 0.574 USER MOD Set 1.2: A 15 GLN : amide:sc= -1.58 K(o=-1,f=-3.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0156 X(o=-0.016,f=-0.029) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.888 K(o=-0.89,f=-6.3!) USER MOD Single : A 14 THR OG1 : rot 150:sc= 0.103 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= -0.277 X(o=-0.28,f=-0.09) USER MOD Single : A 28 ASN : amide:sc= 0.204 K(o=0.2,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) 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 -0.469 -15.735 4.851 1.00 0.00 N ATOM 2 CA GLY A 1 -0.749 -14.899 3.652 1.00 0.00 C ATOM 3 C GLY A 1 -1.338 -13.549 4.011 1.00 0.00 C ATOM 4 O GLY A 1 -2.552 -13.355 3.937 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.068 -16.647 4.552 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.210 -15.243 5.466 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.353 -15.900 5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.174 -14.752 3.092 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.439 -15.430 2.996 1.00 0.00 H new ATOM 10 N SER A 2 -0.478 -12.614 4.400 1.00 0.00 N ATOM 11 CA SER A 2 -0.920 -11.274 4.771 1.00 0.00 C ATOM 12 C SER A 2 -0.636 -10.279 3.650 1.00 0.00 C ATOM 13 O SER A 2 0.371 -10.389 2.950 1.00 0.00 O ATOM 14 CB SER A 2 -0.227 -10.824 6.059 1.00 0.00 C ATOM 15 OG SER A 2 -0.893 -9.715 6.636 1.00 0.00 O ATOM 0 H SER A 2 0.529 -12.759 4.467 1.00 0.00 H new ATOM 0 HA SER A 2 -1.996 -11.306 4.939 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.204 -11.649 6.771 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.808 -10.559 5.845 1.00 0.00 H new ATOM 0 HG SER A 2 -0.403 -8.893 6.425 1.00 0.00 H new ATOM 21 N CYS A 3 -1.527 -9.306 3.490 1.00 0.00 N ATOM 22 CA CYS A 3 -1.372 -8.291 2.458 1.00 0.00 C ATOM 23 C CYS A 3 -2.058 -6.994 2.872 1.00 0.00 C ATOM 24 O CYS A 3 -2.822 -6.964 3.836 1.00 0.00 O ATOM 25 CB CYS A 3 -1.945 -8.786 1.126 1.00 0.00 C ATOM 26 SG CYS A 3 -3.711 -9.240 1.187 1.00 0.00 S ATOM 0 H CYS A 3 -2.364 -9.200 4.063 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.307 -8.097 2.331 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.808 -8.009 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.371 -9.652 0.797 1.00 0.00 H new ATOM 31 N VAL A 4 -1.782 -5.928 2.133 1.00 0.00 N ATOM 32 CA VAL A 4 -2.368 -4.631 2.413 1.00 0.00 C ATOM 33 C VAL A 4 -3.712 -4.479 1.694 1.00 0.00 C ATOM 34 O VAL A 4 -3.804 -4.741 0.499 1.00 0.00 O ATOM 35 CB VAL A 4 -1.416 -3.507 1.970 1.00 0.00 C ATOM 36 CG1 VAL A 4 -2.019 -2.137 2.236 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.079 -3.658 2.674 1.00 0.00 C ATOM 0 H VAL A 4 -1.152 -5.940 1.331 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.533 -4.558 3.488 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.259 -3.589 0.894 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.322 -1.364 1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.954 -2.038 1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.214 -2.026 3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.592 -2.859 2.357 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.227 -3.600 3.752 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.360 -4.623 2.419 1.00 0.00 H new ATOM 47 N PRO A 5 -4.776 -4.047 2.397 1.00 0.00 N ATOM 48 CA PRO A 5 -6.090 -3.874 1.776 1.00 0.00 C ATOM 49 C PRO A 5 -6.089 -2.746 0.751 1.00 0.00 C ATOM 50 O PRO A 5 -5.531 -1.667 0.988 1.00 0.00 O ATOM 51 CB PRO A 5 -7.022 -3.534 2.951 1.00 0.00 C ATOM 52 CG PRO A 5 -6.245 -3.845 4.187 1.00 0.00 C ATOM 53 CD PRO A 5 -4.797 -3.686 3.824 1.00 0.00 C ATOM 0 HA PRO A 5 -6.399 -4.766 1.230 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.315 -2.484 2.927 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.939 -4.122 2.906 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.519 -3.171 4.999 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.451 -4.859 4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.449 -2.666 3.988 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.157 -4.341 4.416 1.00 0.00 H new ATOM 61 N VAL A 6 -6.728 -2.986 -0.390 1.00 0.00 N ATOM 62 CA VAL A 6 -6.803 -1.986 -1.437 1.00 0.00 C ATOM 63 C VAL A 6 -7.461 -0.727 -0.903 1.00 0.00 C ATOM 64 O VAL A 6 -8.277 -0.783 0.015 1.00 0.00 O ATOM 65 CB VAL A 6 -7.567 -2.517 -2.664 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.680 -1.453 -3.746 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.871 -3.751 -3.205 1.00 0.00 C ATOM 0 H VAL A 6 -7.199 -3.864 -0.608 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.788 -1.749 -1.757 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.578 -2.781 -2.353 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.224 -1.858 -4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.214 -0.589 -3.352 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.682 -1.149 -4.063 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.414 -4.124 -4.073 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.852 -3.496 -3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.845 -4.522 -2.434 1.00 0.00 H new ATOM 77 N ASP A 7 -7.063 0.409 -1.458 1.00 0.00 N ATOM 78 CA ASP A 7 -7.564 1.700 -1.029 1.00 0.00 C ATOM 79 C ASP A 7 -6.963 2.092 0.324 1.00 0.00 C ATOM 80 O ASP A 7 -7.342 3.114 0.897 1.00 0.00 O ATOM 81 CB ASP A 7 -9.092 1.703 -0.960 1.00 0.00 C ATOM 82 CG ASP A 7 -9.730 1.166 -2.225 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.774 1.908 -3.229 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.186 0.003 -2.214 1.00 0.00 O ATOM 0 H ASP A 7 -6.384 0.458 -2.218 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.259 2.440 -1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.415 1.102 -0.110 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.443 2.720 -0.783 1.00 0.00 H new ATOM 89 N GLN A 8 -6.013 1.290 0.836 1.00 0.00 N ATOM 90 CA GLN A 8 -5.376 1.596 2.106 1.00 0.00 C ATOM 91 C GLN A 8 -3.890 1.881 1.900 1.00 0.00 C ATOM 92 O GLN A 8 -3.299 1.429 0.920 1.00 0.00 O ATOM 93 CB GLN A 8 -5.559 0.447 3.097 1.00 0.00 C ATOM 94 CG GLN A 8 -6.997 -0.032 3.214 1.00 0.00 C ATOM 95 CD GLN A 8 -7.951 1.081 3.598 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.698 1.836 4.537 1.00 0.00 O ATOM 97 NE2 GLN A 8 -9.058 1.189 2.871 1.00 0.00 N ATOM 0 H GLN A 8 -5.680 0.437 0.387 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.852 2.485 2.519 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.930 -0.389 2.791 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.210 0.766 4.079 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.311 -0.463 2.264 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.052 -0.826 3.958 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.228 0.542 2.101 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.738 1.919 3.083 1.00 0.00 H new ATOM 106 N PRO A 9 -3.264 2.650 2.810 1.00 0.00 N ATOM 107 CA PRO A 9 -1.848 2.996 2.692 1.00 0.00 C ATOM 108 C PRO A 9 -0.919 1.798 2.829 1.00 0.00 C ATOM 109 O PRO A 9 -1.138 0.908 3.650 1.00 0.00 O ATOM 110 CB PRO A 9 -1.607 3.981 3.834 1.00 0.00 C ATOM 111 CG PRO A 9 -2.711 3.736 4.806 1.00 0.00 C ATOM 112 CD PRO A 9 -3.885 3.256 4.004 1.00 0.00 C ATOM 0 HA PRO A 9 -1.633 3.403 1.704 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.633 3.817 4.296 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.620 5.010 3.475 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.418 2.993 5.547 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.959 4.648 5.350 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.480 2.530 4.559 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.551 4.077 3.737 1.00 0.00 H new ATOM 120 N CYS A 10 0.130 1.804 2.018 1.00 0.00 N ATOM 121 CA CYS A 10 1.128 0.745 2.030 1.00 0.00 C ATOM 122 C CYS A 10 2.529 1.338 2.122 1.00 0.00 C ATOM 123 O CYS A 10 2.694 2.553 2.216 1.00 0.00 O ATOM 124 CB CYS A 10 1.009 -0.121 0.773 1.00 0.00 C ATOM 125 SG CYS A 10 0.826 0.826 -0.773 1.00 0.00 S ATOM 0 H CYS A 10 0.312 2.540 1.336 1.00 0.00 H new ATOM 0 HA CYS A 10 0.951 0.118 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.894 -0.753 0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.151 -0.785 0.883 1.00 0.00 H new ATOM 130 N SER A 11 3.531 0.472 2.093 1.00 0.00 N ATOM 131 CA SER A 11 4.921 0.908 2.171 1.00 0.00 C ATOM 132 C SER A 11 5.800 0.090 1.232 1.00 0.00 C ATOM 133 O SER A 11 5.411 -0.985 0.777 1.00 0.00 O ATOM 134 CB SER A 11 5.438 0.786 3.606 1.00 0.00 C ATOM 135 OG SER A 11 6.310 1.857 3.927 1.00 0.00 O ATOM 0 H SER A 11 3.409 -0.538 2.016 1.00 0.00 H new ATOM 0 HA SER A 11 4.965 1.953 1.865 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.597 0.777 4.299 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.961 -0.162 3.728 1.00 0.00 H new ATOM 0 HG SER A 11 6.625 1.757 4.850 1.00 0.00 H new ATOM 141 N LEU A 12 6.991 0.606 0.945 1.00 0.00 N ATOM 142 CA LEU A 12 7.926 -0.081 0.058 1.00 0.00 C ATOM 143 C LEU A 12 8.644 -1.224 0.778 1.00 0.00 C ATOM 144 O LEU A 12 9.175 -2.130 0.136 1.00 0.00 O ATOM 145 CB LEU A 12 8.953 0.899 -0.529 1.00 0.00 C ATOM 146 CG LEU A 12 9.491 1.965 0.431 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.049 1.328 1.694 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.558 2.800 -0.257 1.00 0.00 C ATOM 0 H LEU A 12 7.332 1.495 1.312 1.00 0.00 H new ATOM 0 HA LEU A 12 7.342 -0.505 -0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.797 0.324 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.498 1.403 -1.382 1.00 0.00 H new ATOM 0 HG LEU A 12 8.665 2.616 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.424 2.106 2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.261 0.769 2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.862 0.652 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.933 3.554 0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.379 2.155 -0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.129 3.291 -1.131 1.00 0.00 H new ATOM 160 N ASN A 13 8.657 -1.183 2.110 1.00 0.00 N ATOM 161 CA ASN A 13 9.310 -2.222 2.898 1.00 0.00 C ATOM 162 C ASN A 13 8.293 -3.114 3.616 1.00 0.00 C ATOM 163 O ASN A 13 8.664 -3.917 4.472 1.00 0.00 O ATOM 164 CB ASN A 13 10.258 -1.591 3.919 1.00 0.00 C ATOM 165 CG ASN A 13 9.550 -0.619 4.843 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.335 -0.695 5.029 1.00 0.00 O ATOM 167 ND2 ASN A 13 10.307 0.301 5.427 1.00 0.00 N ATOM 0 H ASN A 13 8.224 -0.443 2.662 1.00 0.00 H new ATOM 0 HA ASN A 13 9.878 -2.848 2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.724 -2.378 4.512 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.059 -1.071 3.394 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.886 0.982 6.059 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.310 0.327 5.244 1.00 0.00 H new ATOM 174 N THR A 14 7.012 -2.975 3.271 1.00 0.00 N ATOM 175 CA THR A 14 5.967 -3.775 3.894 1.00 0.00 C ATOM 176 C THR A 14 5.446 -4.833 2.927 1.00 0.00 C ATOM 177 O THR A 14 5.962 -4.984 1.818 1.00 0.00 O ATOM 178 CB THR A 14 4.817 -2.876 4.356 1.00 0.00 C ATOM 179 OG1 THR A 14 4.255 -2.179 3.258 1.00 0.00 O ATOM 180 CG2 THR A 14 5.235 -1.851 5.386 1.00 0.00 C ATOM 0 H THR A 14 6.678 -2.318 2.566 1.00 0.00 H new ATOM 0 HA THR A 14 6.394 -4.280 4.760 1.00 0.00 H new ATOM 0 HB THR A 14 4.090 -3.548 4.812 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.304 -2.012 3.428 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.373 -1.248 5.670 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.628 -2.359 6.267 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.006 -1.206 4.965 1.00 0.00 H new ATOM 188 N GLN A 15 4.424 -5.563 3.355 1.00 0.00 N ATOM 189 CA GLN A 15 3.829 -6.610 2.535 1.00 0.00 C ATOM 190 C GLN A 15 3.089 -6.013 1.336 1.00 0.00 C ATOM 191 O GLN A 15 2.649 -4.864 1.384 1.00 0.00 O ATOM 192 CB GLN A 15 2.866 -7.447 3.376 1.00 0.00 C ATOM 193 CG GLN A 15 3.473 -7.959 4.671 1.00 0.00 C ATOM 194 CD GLN A 15 2.453 -8.640 5.562 1.00 0.00 C ATOM 195 OE1 GLN A 15 1.254 -8.378 5.467 1.00 0.00 O ATOM 196 NE2 GLN A 15 2.925 -9.520 6.438 1.00 0.00 N ATOM 0 H GLN A 15 3.988 -5.448 4.270 1.00 0.00 H new ATOM 0 HA GLN A 15 4.630 -7.247 2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.986 -6.847 3.610 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.525 -8.296 2.784 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.275 -8.661 4.440 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.924 -7.126 5.211 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.927 -9.707 6.483 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.286 -10.008 7.065 1.00 0.00 H new ATOM 205 N PRO A 16 2.929 -6.786 0.241 1.00 0.00 N ATOM 206 CA PRO A 16 2.226 -6.313 -0.957 1.00 0.00 C ATOM 207 C PRO A 16 0.764 -5.999 -0.668 1.00 0.00 C ATOM 208 O PRO A 16 0.314 -6.101 0.472 1.00 0.00 O ATOM 209 CB PRO A 16 2.341 -7.483 -1.938 1.00 0.00 C ATOM 210 CG PRO A 16 2.612 -8.677 -1.088 1.00 0.00 C ATOM 211 CD PRO A 16 3.406 -8.174 0.083 1.00 0.00 C ATOM 0 HA PRO A 16 2.653 -5.387 -1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.423 -7.608 -2.512 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.145 -7.319 -2.655 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.683 -9.142 -0.759 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.168 -9.433 -1.642 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.223 -8.767 0.979 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.478 -8.212 -0.111 1.00 0.00 H new ATOM 219 N CYS A 17 0.025 -5.617 -1.704 1.00 0.00 N ATOM 220 CA CYS A 17 -1.386 -5.290 -1.549 1.00 0.00 C ATOM 221 C CYS A 17 -2.260 -6.525 -1.739 1.00 0.00 C ATOM 222 O CYS A 17 -1.770 -7.608 -2.054 1.00 0.00 O ATOM 223 CB CYS A 17 -1.796 -4.197 -2.537 1.00 0.00 C ATOM 224 SG CYS A 17 -0.801 -2.674 -2.422 1.00 0.00 S ATOM 0 H CYS A 17 0.379 -5.527 -2.656 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.533 -4.920 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.720 -4.592 -3.550 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.844 -3.947 -2.370 1.00 0.00 H new ATOM 229 N CYS A 18 -3.558 -6.346 -1.533 1.00 0.00 N ATOM 230 CA CYS A 18 -4.522 -7.430 -1.664 1.00 0.00 C ATOM 231 C CYS A 18 -5.301 -7.307 -2.968 1.00 0.00 C ATOM 232 O CYS A 18 -5.263 -6.273 -3.631 1.00 0.00 O ATOM 233 CB CYS A 18 -5.490 -7.415 -0.478 1.00 0.00 C ATOM 234 SG CYS A 18 -4.679 -7.456 1.154 1.00 0.00 S ATOM 0 H CYS A 18 -3.971 -5.450 -1.272 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.977 -8.374 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.109 -6.520 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.159 -8.271 -0.560 1.00 0.00 H new ATOM 239 N ASP A 19 -6.007 -8.373 -3.333 1.00 0.00 N ATOM 240 CA ASP A 19 -6.799 -8.388 -4.561 1.00 0.00 C ATOM 241 C ASP A 19 -5.943 -8.028 -5.774 1.00 0.00 C ATOM 242 O ASP A 19 -6.432 -7.443 -6.741 1.00 0.00 O ATOM 243 CB ASP A 19 -7.974 -7.417 -4.447 1.00 0.00 C ATOM 244 CG ASP A 19 -9.046 -7.915 -3.498 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.611 -8.999 -3.756 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.321 -7.222 -2.495 1.00 0.00 O ATOM 0 H ASP A 19 -6.048 -9.239 -2.796 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.182 -9.399 -4.700 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.610 -6.449 -4.103 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.410 -7.261 -5.434 1.00 0.00 H new ATOM 251 N ASP A 20 -4.663 -8.382 -5.710 1.00 0.00 N ATOM 252 CA ASP A 20 -3.730 -8.099 -6.796 1.00 0.00 C ATOM 253 C ASP A 20 -3.541 -6.596 -6.979 1.00 0.00 C ATOM 254 O ASP A 20 -3.397 -6.110 -8.101 1.00 0.00 O ATOM 255 CB ASP A 20 -4.217 -8.729 -8.104 1.00 0.00 C ATOM 256 CG ASP A 20 -4.650 -10.172 -7.925 1.00 0.00 C ATOM 257 OD1 ASP A 20 -3.776 -11.027 -7.671 1.00 0.00 O ATOM 258 OD2 ASP A 20 -5.863 -10.445 -8.038 1.00 0.00 O ATOM 0 H ASP A 20 -4.247 -8.867 -4.915 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.768 -8.537 -6.531 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.052 -8.148 -8.495 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.420 -8.681 -8.846 1.00 0.00 H new ATOM 263 N ALA A 21 -3.536 -5.866 -5.869 1.00 0.00 N ATOM 264 CA ALA A 21 -3.356 -4.419 -5.909 1.00 0.00 C ATOM 265 C ALA A 21 -1.881 -4.060 -6.041 1.00 0.00 C ATOM 266 O ALA A 21 -1.013 -4.933 -6.007 1.00 0.00 O ATOM 267 CB ALA A 21 -3.945 -3.769 -4.665 1.00 0.00 C ATOM 0 H ALA A 21 -3.654 -6.251 -4.932 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.884 -4.039 -6.784 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.800 -2.690 -4.715 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.011 -3.990 -4.609 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.446 -4.161 -3.779 1.00 0.00 H new ATOM 273 N THR A 22 -1.605 -2.771 -6.190 1.00 0.00 N ATOM 274 CA THR A 22 -0.238 -2.293 -6.325 1.00 0.00 C ATOM 275 C THR A 22 -0.017 -1.042 -5.482 1.00 0.00 C ATOM 276 O THR A 22 -0.879 -0.165 -5.420 1.00 0.00 O ATOM 277 CB THR A 22 0.074 -1.996 -7.791 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.134 -3.147 -8.592 1.00 0.00 O ATOM 279 CG2 THR A 22 1.493 -1.530 -8.019 1.00 0.00 C ATOM 0 H THR A 22 -2.313 -2.037 -6.220 1.00 0.00 H new ATOM 0 HA THR A 22 0.434 -3.074 -5.968 1.00 0.00 H new ATOM 0 HB THR A 22 -0.605 -1.191 -8.072 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.070 -2.936 -9.527 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.646 -1.337 -9.081 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.670 -0.615 -7.455 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.187 -2.302 -7.686 1.00 0.00 H new ATOM 287 N CYS A 23 1.142 -0.966 -4.840 1.00 0.00 N ATOM 288 CA CYS A 23 1.479 0.181 -4.008 1.00 0.00 C ATOM 289 C CYS A 23 1.919 1.346 -4.891 1.00 0.00 C ATOM 290 O CYS A 23 2.960 1.280 -5.545 1.00 0.00 O ATOM 291 CB CYS A 23 2.591 -0.196 -3.023 1.00 0.00 C ATOM 292 SG CYS A 23 2.699 0.881 -1.556 1.00 0.00 S ATOM 0 H CYS A 23 1.864 -1.685 -4.880 1.00 0.00 H new ATOM 0 HA CYS A 23 0.600 0.485 -3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.434 -1.223 -2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.547 -0.172 -3.547 1.00 0.00 H new ATOM 297 N THR A 24 1.109 2.402 -4.928 1.00 0.00 N ATOM 298 CA THR A 24 1.404 3.564 -5.755 1.00 0.00 C ATOM 299 C THR A 24 1.603 4.820 -4.911 1.00 0.00 C ATOM 300 O THR A 24 1.091 4.933 -3.798 1.00 0.00 O ATOM 301 CB THR A 24 0.272 3.786 -6.770 1.00 0.00 C ATOM 302 OG1 THR A 24 0.241 2.735 -7.719 1.00 0.00 O ATOM 303 CG2 THR A 24 0.379 5.092 -7.535 1.00 0.00 C ATOM 0 H THR A 24 0.243 2.474 -4.394 1.00 0.00 H new ATOM 0 HA THR A 24 2.336 3.369 -6.285 1.00 0.00 H new ATOM 0 HB THR A 24 -0.640 3.816 -6.174 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.487 2.891 -8.357 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.456 5.175 -8.231 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.352 5.927 -6.835 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.317 5.113 -8.089 1.00 0.00 H new ATOM 311 N GLN A 25 2.337 5.766 -5.482 1.00 0.00 N ATOM 312 CA GLN A 25 2.610 7.036 -4.838 1.00 0.00 C ATOM 313 C GLN A 25 1.366 7.920 -4.882 1.00 0.00 C ATOM 314 O GLN A 25 0.626 7.925 -5.867 1.00 0.00 O ATOM 315 CB GLN A 25 3.788 7.723 -5.539 1.00 0.00 C ATOM 316 CG GLN A 25 4.027 9.156 -5.096 1.00 0.00 C ATOM 317 CD GLN A 25 5.341 9.715 -5.606 1.00 0.00 C ATOM 318 OE1 GLN A 25 5.362 10.665 -6.387 1.00 0.00 O ATOM 319 NE2 GLN A 25 6.445 9.124 -5.165 1.00 0.00 N ATOM 0 H GLN A 25 2.759 5.670 -6.406 1.00 0.00 H new ATOM 0 HA GLN A 25 2.874 6.866 -3.794 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.693 7.143 -5.357 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.613 7.712 -6.615 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.208 9.783 -5.450 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.016 9.202 -4.007 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.379 8.339 -4.517 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.359 9.455 -5.474 1.00 0.00 H new ATOM 328 N GLU A 26 1.146 8.664 -3.810 1.00 0.00 N ATOM 329 CA GLU A 26 -0.002 9.554 -3.716 1.00 0.00 C ATOM 330 C GLU A 26 0.259 10.674 -2.716 1.00 0.00 C ATOM 331 O GLU A 26 1.349 10.778 -2.156 1.00 0.00 O ATOM 332 CB GLU A 26 -1.248 8.765 -3.309 1.00 0.00 C ATOM 333 CG GLU A 26 -1.571 7.617 -4.250 1.00 0.00 C ATOM 334 CD GLU A 26 -2.908 6.971 -3.947 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.393 7.118 -2.804 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.472 6.317 -4.850 1.00 0.00 O ATOM 0 H GLU A 26 1.750 8.669 -2.988 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.168 10.002 -4.696 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.106 8.371 -2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.101 9.443 -3.269 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.574 7.984 -5.276 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.785 6.865 -4.182 1.00 0.00 H new ATOM 343 N ARG A 27 -0.747 11.513 -2.501 1.00 0.00 N ATOM 344 CA ARG A 27 -0.626 12.631 -1.572 1.00 0.00 C ATOM 345 C ARG A 27 -1.602 12.483 -0.408 1.00 0.00 C ATOM 346 O ARG A 27 -2.669 11.886 -0.552 1.00 0.00 O ATOM 347 CB ARG A 27 -0.881 13.950 -2.301 1.00 0.00 C ATOM 348 CG ARG A 27 0.280 14.392 -3.178 1.00 0.00 C ATOM 349 CD ARG A 27 0.308 15.902 -3.348 1.00 0.00 C ATOM 350 NE ARG A 27 0.802 16.295 -4.666 1.00 0.00 N ATOM 351 CZ ARG A 27 0.142 16.080 -5.806 1.00 0.00 C ATOM 352 NH1 ARG A 27 -1.042 15.477 -5.800 1.00 0.00 N ATOM 353 NH2 ARG A 27 0.670 16.471 -6.958 1.00 0.00 N ATOM 0 H ARG A 27 -1.656 11.441 -2.957 1.00 0.00 H new ATOM 0 HA ARG A 27 0.388 12.632 -1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.774 13.848 -2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.088 14.728 -1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.219 14.057 -2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.200 13.916 -4.156 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.696 16.302 -3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.941 16.342 -2.577 1.00 0.00 H new ATOM 0 HE ARG A 27 1.707 16.762 -4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.455 15.173 -4.918 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.538 15.318 -6.677 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.578 16.935 -6.971 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.168 16.308 -7.831 1.00 0.00 H new ATOM 367 N ASN A 28 -1.228 13.030 0.746 1.00 0.00 N ATOM 368 CA ASN A 28 -2.070 12.957 1.934 1.00 0.00 C ATOM 369 C ASN A 28 -2.623 14.334 2.295 1.00 0.00 C ATOM 370 O ASN A 28 -2.463 15.295 1.544 1.00 0.00 O ATOM 371 CB ASN A 28 -1.276 12.380 3.111 1.00 0.00 C ATOM 372 CG ASN A 28 -0.133 13.277 3.546 1.00 0.00 C ATOM 373 OD1 ASN A 28 0.175 14.269 2.888 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.501 12.932 4.660 1.00 0.00 N ATOM 0 H ASN A 28 -0.348 13.528 0.882 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.911 12.298 1.717 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.949 12.222 3.954 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.880 11.404 2.832 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.277 13.499 5.001 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.212 12.100 5.175 1.00 0.00 H new ATOM 381 N GLU A 29 -3.275 14.422 3.450 1.00 0.00 N ATOM 382 CA GLU A 29 -3.853 15.677 3.911 1.00 0.00 C ATOM 383 C GLU A 29 -2.778 16.747 4.070 1.00 0.00 C ATOM 384 O GLU A 29 -2.966 17.895 3.666 1.00 0.00 O ATOM 385 CB GLU A 29 -4.578 15.464 5.240 1.00 0.00 C ATOM 386 CG GLU A 29 -5.884 14.698 5.105 1.00 0.00 C ATOM 387 CD GLU A 29 -6.209 13.880 6.340 1.00 0.00 C ATOM 388 OE1 GLU A 29 -5.280 13.597 7.126 1.00 0.00 O ATOM 389 OE2 GLU A 29 -7.392 13.520 6.519 1.00 0.00 O ATOM 0 H GLU A 29 -3.416 13.636 4.085 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.568 16.018 3.162 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.919 14.925 5.921 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.781 16.434 5.693 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.695 15.401 4.915 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.826 14.037 4.240 1.00 0.00 H new ATOM 396 N ASN A 30 -1.652 16.365 4.663 1.00 0.00 N ATOM 397 CA ASN A 30 -0.548 17.294 4.878 1.00 0.00 C ATOM 398 C ASN A 30 0.079 17.717 3.552 1.00 0.00 C ATOM 399 O ASN A 30 0.610 18.821 3.431 1.00 0.00 O ATOM 400 CB ASN A 30 0.515 16.658 5.777 1.00 0.00 C ATOM 401 CG ASN A 30 -0.022 16.316 7.152 1.00 0.00 C ATOM 402 OD1 ASN A 30 -0.761 15.345 7.320 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.348 17.115 8.147 1.00 0.00 N ATOM 0 H ASN A 30 -1.480 15.419 5.003 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.947 18.182 5.369 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.894 15.753 5.302 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.358 17.342 5.879 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.018 16.935 9.095 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.962 17.908 7.963 1.00 0.00 H new ATOM 410 N GLY A 31 0.013 16.834 2.560 1.00 0.00 N ATOM 411 CA GLY A 31 0.580 17.140 1.258 1.00 0.00 C ATOM 412 C GLY A 31 1.881 16.401 0.979 1.00 0.00 C ATOM 413 O GLY A 31 2.485 16.589 -0.077 1.00 0.00 O ATOM 0 H GLY A 31 -0.422 15.914 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.146 16.888 0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.758 18.213 1.190 1.00 0.00 H new ATOM 417 N HIS A 32 2.318 15.560 1.916 1.00 0.00 N ATOM 418 CA HIS A 32 3.552 14.803 1.742 1.00 0.00 C ATOM 419 C HIS A 32 3.305 13.562 0.891 1.00 0.00 C ATOM 420 O HIS A 32 2.183 13.058 0.825 1.00 0.00 O ATOM 421 CB HIS A 32 4.124 14.402 3.104 1.00 0.00 C ATOM 422 CG HIS A 32 5.614 14.513 3.184 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.262 15.649 3.622 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.587 13.622 2.880 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.568 15.452 3.583 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.792 14.230 3.136 1.00 0.00 N ATOM 0 H HIS A 32 1.837 15.388 2.799 1.00 0.00 H new ATOM 0 HA HIS A 32 4.275 15.437 1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.679 15.031 3.875 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.832 13.375 3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.443 12.619 2.506 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.324 16.169 3.868 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.710 13.806 3.002 1.00 0.00 H new ATOM 435 N THR A 33 4.355 13.075 0.239 1.00 0.00 N ATOM 436 CA THR A 33 4.239 11.894 -0.607 1.00 0.00 C ATOM 437 C THR A 33 3.962 10.649 0.227 1.00 0.00 C ATOM 438 O THR A 33 4.667 10.364 1.195 1.00 0.00 O ATOM 439 CB THR A 33 5.512 11.693 -1.431 1.00 0.00 C ATOM 440 OG1 THR A 33 5.793 12.844 -2.208 1.00 0.00 O ATOM 441 CG2 THR A 33 5.433 10.509 -2.372 1.00 0.00 C ATOM 0 H THR A 33 5.291 13.478 0.280 1.00 0.00 H new ATOM 0 HA THR A 33 3.400 12.053 -1.284 1.00 0.00 H new ATOM 0 HB THR A 33 6.302 11.506 -0.704 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.611 12.697 -2.727 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.367 10.422 -2.927 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.266 9.598 -1.797 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.609 10.654 -3.070 1.00 0.00 H new ATOM 449 N VAL A 34 2.933 9.907 -0.165 1.00 0.00 N ATOM 450 CA VAL A 34 2.558 8.686 0.533 1.00 0.00 C ATOM 451 C VAL A 34 2.366 7.544 -0.453 1.00 0.00 C ATOM 452 O VAL A 34 2.414 7.745 -1.666 1.00 0.00 O ATOM 453 CB VAL A 34 1.265 8.875 1.347 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.507 9.800 2.530 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.149 9.412 0.462 1.00 0.00 C ATOM 0 H VAL A 34 2.342 10.132 -0.966 1.00 0.00 H new ATOM 0 HA VAL A 34 3.370 8.445 1.219 1.00 0.00 H new ATOM 0 HB VAL A 34 0.957 7.903 1.732 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.581 9.921 3.093 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.272 9.370 3.177 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.842 10.772 2.169 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.757 9.539 1.055 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.447 10.374 0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.043 8.708 -0.348 1.00 0.00 H new ATOM 465 N TYR A 35 2.153 6.345 0.069 1.00 0.00 N ATOM 466 CA TYR A 35 1.958 5.171 -0.774 1.00 0.00 C ATOM 467 C TYR A 35 0.654 4.462 -0.423 1.00 0.00 C ATOM 468 O TYR A 35 0.405 4.145 0.739 1.00 0.00 O ATOM 469 CB TYR A 35 3.138 4.208 -0.623 1.00 0.00 C ATOM 470 CG TYR A 35 4.487 4.891 -0.614 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.134 5.209 -1.802 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.114 5.219 0.582 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.367 5.833 -1.798 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.347 5.844 0.594 1.00 0.00 C ATOM 475 CZ TYR A 35 6.969 6.149 -0.599 1.00 0.00 C ATOM 476 OH TYR A 35 8.197 6.769 -0.591 1.00 0.00 O ATOM 0 H TYR A 35 2.111 6.158 1.071 1.00 0.00 H new ATOM 0 HA TYR A 35 1.901 5.502 -1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.020 3.646 0.303 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.112 3.486 -1.439 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.666 4.964 -2.744 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.630 4.982 1.518 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.857 6.072 -2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.821 6.092 1.532 1.00 0.00 H new ATOM 0 HH TYR A 35 8.480 6.922 0.335 1.00 0.00 H new ATOM 486 N TYR A 36 -0.179 4.224 -1.433 1.00 0.00 N ATOM 487 CA TYR A 36 -1.462 3.558 -1.224 1.00 0.00 C ATOM 488 C TYR A 36 -1.605 2.329 -2.117 1.00 0.00 C ATOM 489 O TYR A 36 -0.846 2.145 -3.068 1.00 0.00 O ATOM 490 CB TYR A 36 -2.612 4.531 -1.491 1.00 0.00 C ATOM 491 CG TYR A 36 -3.018 5.337 -0.279 1.00 0.00 C ATOM 492 CD1 TYR A 36 -2.259 6.422 0.143 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.159 5.014 0.445 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.627 7.162 1.252 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.534 5.749 1.553 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.765 6.821 1.953 1.00 0.00 C ATOM 497 OH TYR A 36 -4.134 7.556 3.056 1.00 0.00 O ATOM 0 H TYR A 36 0.010 4.481 -2.402 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.500 3.228 -0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.321 5.213 -2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.475 3.970 -1.850 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.368 6.692 -0.404 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.763 4.174 0.136 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.027 8.002 1.567 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.425 5.485 2.103 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.959 7.186 3.435 1.00 0.00 H new ATOM 507 N CYS A 37 -2.586 1.490 -1.796 1.00 0.00 N ATOM 508 CA CYS A 37 -2.838 0.268 -2.560 1.00 0.00 C ATOM 509 C CYS A 37 -4.004 0.458 -3.522 1.00 0.00 C ATOM 510 O CYS A 37 -5.054 0.981 -3.148 1.00 0.00 O ATOM 511 CB CYS A 37 -3.134 -0.902 -1.615 1.00 0.00 C ATOM 512 SG CYS A 37 -1.646 -1.654 -0.882 1.00 0.00 S ATOM 0 H CYS A 37 -3.221 1.633 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.942 0.044 -3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.785 -0.553 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.684 -1.668 -2.162 1.00 0.00 H new ATOM 517 N ARG A 38 -3.809 0.032 -4.766 1.00 0.00 N ATOM 518 CA ARG A 38 -4.837 0.155 -5.790 1.00 0.00 C ATOM 519 C ARG A 38 -5.049 -1.174 -6.506 1.00 0.00 C ATOM 520 O ARG A 38 -4.102 -1.778 -7.010 1.00 0.00 O ATOM 521 CB ARG A 38 -4.453 1.235 -6.801 1.00 0.00 C ATOM 522 CG ARG A 38 -4.260 2.608 -6.178 1.00 0.00 C ATOM 523 CD ARG A 38 -5.585 3.217 -5.758 1.00 0.00 C ATOM 524 NE ARG A 38 -5.584 4.674 -5.890 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.595 5.459 -5.518 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.697 4.939 -4.985 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.505 6.772 -5.679 1.00 0.00 N ATOM 0 H ARG A 38 -2.945 -0.403 -5.089 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.769 0.440 -5.302 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.532 0.940 -7.303 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.227 1.297 -7.566 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.604 2.527 -5.311 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.765 3.267 -6.892 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.386 2.798 -6.367 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.797 2.947 -4.723 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.758 5.117 -6.292 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.775 3.930 -4.857 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.464 5.549 -4.704 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.663 7.179 -6.087 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.277 7.375 -5.395 1.00 0.00 H new ATOM 541 N ALA A 39 -6.296 -1.621 -6.545 1.00 0.00 N ATOM 542 CA ALA A 39 -6.637 -2.879 -7.197 1.00 0.00 C ATOM 543 C ALA A 39 -6.482 -2.772 -8.711 1.00 0.00 C ATOM 544 O ALA A 39 -7.269 -2.029 -9.334 1.00 0.00 O ATOM 545 CB ALA A 39 -8.056 -3.293 -6.838 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.574 -3.431 -9.260 1.00 0.00 O ATOM 0 H ALA A 39 -7.090 -1.131 -6.133 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.947 -3.643 -6.840 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.296 -4.234 -7.332 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.136 -3.419 -5.758 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.754 -2.522 -7.166 1.00 0.00 H new TER 552 ALA A 39