USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0346 USER MOD Single : A 8 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.06) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.324 K(o=-0.32,f=-2.1!) USER MOD Single : A 14 THR OG1 : rot -1:sc= 0.311 USER MOD Single : A 15 GLN : amide:sc= -0.184 K(o=-0.18,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 :FLIP amide:sc= -2.64 F(o=-3.3,f=-2.6) USER MOD Single : A 28 ASN : amide:sc= -0.197 K(o=-0.2,f=-14!) USER MOD Single : A 30 ASN : amide:sc= -0.175 K(o=-0.17,f=-2.3!) 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 -3.186 -15.274 3.504 1.00 0.00 N ATOM 2 CA GLY A 1 -1.942 -14.872 4.218 1.00 0.00 C ATOM 3 C GLY A 1 -2.042 -13.485 4.820 1.00 0.00 C ATOM 4 O GLY A 1 -2.861 -13.243 5.707 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.067 -16.229 3.111 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.985 -15.271 4.170 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.376 -14.603 2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.731 -15.593 5.008 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.102 -14.904 3.524 1.00 0.00 H new ATOM 10 N SER A 2 -1.206 -12.571 4.337 1.00 0.00 N ATOM 11 CA SER A 2 -1.203 -11.200 4.834 1.00 0.00 C ATOM 12 C SER A 2 -0.905 -10.215 3.707 1.00 0.00 C ATOM 13 O SER A 2 0.086 -10.357 2.992 1.00 0.00 O ATOM 14 CB SER A 2 -0.171 -11.042 5.951 1.00 0.00 C ATOM 15 OG SER A 2 0.062 -12.276 6.608 1.00 0.00 O ATOM 0 H SER A 2 -0.523 -12.755 3.603 1.00 0.00 H new ATOM 0 HA SER A 2 -2.194 -10.982 5.232 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.764 -10.665 5.536 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.521 -10.303 6.672 1.00 0.00 H new ATOM 0 HG SER A 2 0.727 -12.149 7.317 1.00 0.00 H new ATOM 21 N CYS A 3 -1.768 -9.215 3.559 1.00 0.00 N ATOM 22 CA CYS A 3 -1.596 -8.205 2.523 1.00 0.00 C ATOM 23 C CYS A 3 -2.231 -6.886 2.945 1.00 0.00 C ATOM 24 O CYS A 3 -2.981 -6.828 3.919 1.00 0.00 O ATOM 25 CB CYS A 3 -2.204 -8.681 1.201 1.00 0.00 C ATOM 26 SG CYS A 3 -3.985 -9.062 1.285 1.00 0.00 S ATOM 0 H CYS A 3 -2.593 -9.083 4.144 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.527 -8.046 2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.045 -7.913 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.670 -9.571 0.869 1.00 0.00 H new ATOM 31 N VAL A 4 -1.928 -5.830 2.201 1.00 0.00 N ATOM 32 CA VAL A 4 -2.465 -4.512 2.486 1.00 0.00 C ATOM 33 C VAL A 4 -3.794 -4.301 1.755 1.00 0.00 C ATOM 34 O VAL A 4 -3.883 -4.552 0.558 1.00 0.00 O ATOM 35 CB VAL A 4 -1.465 -3.423 2.061 1.00 0.00 C ATOM 36 CG1 VAL A 4 -2.025 -2.031 2.314 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.145 -3.617 2.789 1.00 0.00 C ATOM 0 H VAL A 4 -1.309 -5.865 1.391 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.637 -4.441 3.560 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.291 -3.515 0.989 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.295 -1.283 2.004 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.944 -1.899 1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.237 -1.912 3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.557 -2.842 2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.310 -3.552 3.865 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.266 -4.596 2.543 1.00 0.00 H new ATOM 47 N PRO A 5 -4.848 -3.831 2.447 1.00 0.00 N ATOM 48 CA PRO A 5 -6.145 -3.600 1.811 1.00 0.00 C ATOM 49 C PRO A 5 -6.081 -2.471 0.787 1.00 0.00 C ATOM 50 O PRO A 5 -5.471 -1.424 1.030 1.00 0.00 O ATOM 51 CB PRO A 5 -7.074 -3.218 2.974 1.00 0.00 C ATOM 52 CG PRO A 5 -6.329 -3.574 4.218 1.00 0.00 C ATOM 53 CD PRO A 5 -4.871 -3.476 3.875 1.00 0.00 C ATOM 0 HA PRO A 5 -6.487 -4.477 1.262 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.313 -2.155 2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.019 -3.759 2.915 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.584 -2.895 5.032 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.584 -4.580 4.550 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.481 -2.473 4.049 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.268 -4.160 4.472 1.00 0.00 H new ATOM 61 N VAL A 6 -6.721 -2.678 -0.359 1.00 0.00 N ATOM 62 CA VAL A 6 -6.737 -1.673 -1.404 1.00 0.00 C ATOM 63 C VAL A 6 -7.328 -0.380 -0.873 1.00 0.00 C ATOM 64 O VAL A 6 -8.154 -0.394 0.039 1.00 0.00 O ATOM 65 CB VAL A 6 -7.522 -2.159 -2.637 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.569 -1.089 -3.717 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.893 -3.431 -3.174 1.00 0.00 C ATOM 0 H VAL A 6 -7.233 -3.531 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.709 -1.492 -1.717 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.548 -2.367 -2.334 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.130 -1.462 -4.574 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.057 -0.197 -3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.554 -0.841 -4.027 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.450 -3.772 -4.046 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.859 -3.234 -3.458 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.917 -4.202 -2.404 1.00 0.00 H new ATOM 77 N ASP A 7 -6.864 0.733 -1.421 1.00 0.00 N ATOM 78 CA ASP A 7 -7.296 2.048 -0.993 1.00 0.00 C ATOM 79 C ASP A 7 -6.685 2.406 0.365 1.00 0.00 C ATOM 80 O ASP A 7 -7.006 3.448 0.933 1.00 0.00 O ATOM 81 CB ASP A 7 -8.821 2.135 -0.933 1.00 0.00 C ATOM 82 CG ASP A 7 -9.478 1.632 -2.204 1.00 0.00 C ATOM 83 OD1 ASP A 7 -8.947 1.912 -3.299 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.526 0.958 -2.105 1.00 0.00 O ATOM 0 H ASP A 7 -6.177 0.746 -2.175 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.945 2.770 -1.730 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.183 1.553 -0.085 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.117 3.170 -0.759 1.00 0.00 H new ATOM 89 N GLN A 8 -5.787 1.550 0.883 1.00 0.00 N ATOM 90 CA GLN A 8 -5.144 1.818 2.158 1.00 0.00 C ATOM 91 C GLN A 8 -3.646 2.038 1.959 1.00 0.00 C ATOM 92 O GLN A 8 -3.072 1.568 0.977 1.00 0.00 O ATOM 93 CB GLN A 8 -5.383 0.671 3.140 1.00 0.00 C ATOM 94 CG GLN A 8 -6.844 0.270 3.261 1.00 0.00 C ATOM 95 CD GLN A 8 -7.736 1.430 3.653 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.546 2.049 4.701 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.720 1.732 2.812 1.00 0.00 N ATOM 0 H GLN A 8 -5.500 0.679 0.436 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.582 2.724 2.577 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.802 -0.195 2.823 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.012 0.961 4.123 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.184 -0.140 2.310 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.939 -0.523 4.002 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.842 1.193 1.955 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.354 2.503 3.024 1.00 0.00 H new ATOM 106 N PRO A 9 -2.990 2.771 2.876 1.00 0.00 N ATOM 107 CA PRO A 9 -1.558 3.056 2.765 1.00 0.00 C ATOM 108 C PRO A 9 -0.681 1.820 2.897 1.00 0.00 C ATOM 109 O PRO A 9 -0.945 0.930 3.706 1.00 0.00 O ATOM 110 CB PRO A 9 -1.280 4.024 3.915 1.00 0.00 C ATOM 111 CG PRO A 9 -2.395 3.813 4.883 1.00 0.00 C ATOM 112 CD PRO A 9 -3.588 3.396 4.072 1.00 0.00 C ATOM 0 HA PRO A 9 -1.322 3.459 1.780 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.314 3.820 4.377 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.254 5.055 3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.135 3.047 5.614 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.604 4.727 5.440 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.219 2.695 4.618 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.213 4.250 3.809 1.00 0.00 H new ATOM 120 N CYS A 10 0.373 1.793 2.095 1.00 0.00 N ATOM 121 CA CYS A 10 1.328 0.692 2.101 1.00 0.00 C ATOM 122 C CYS A 10 2.753 1.231 2.126 1.00 0.00 C ATOM 123 O CYS A 10 2.969 2.440 2.181 1.00 0.00 O ATOM 124 CB CYS A 10 1.131 -0.194 0.870 1.00 0.00 C ATOM 125 SG CYS A 10 1.012 0.725 -0.698 1.00 0.00 S ATOM 0 H CYS A 10 0.591 2.530 1.424 1.00 0.00 H new ATOM 0 HA CYS A 10 1.157 0.094 2.996 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.962 -0.896 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.224 -0.784 1.002 1.00 0.00 H new ATOM 130 N SER A 11 3.719 0.325 2.083 1.00 0.00 N ATOM 131 CA SER A 11 5.125 0.709 2.095 1.00 0.00 C ATOM 132 C SER A 11 5.932 -0.153 1.132 1.00 0.00 C ATOM 133 O SER A 11 5.563 -1.293 0.843 1.00 0.00 O ATOM 134 CB SER A 11 5.701 0.592 3.508 1.00 0.00 C ATOM 135 OG SER A 11 6.580 1.668 3.791 1.00 0.00 O ATOM 0 H SER A 11 3.556 -0.681 2.039 1.00 0.00 H new ATOM 0 HA SER A 11 5.192 1.747 1.770 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.889 0.580 4.235 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.234 -0.353 3.610 1.00 0.00 H new ATOM 0 HG SER A 11 6.933 1.571 4.700 1.00 0.00 H new ATOM 141 N LEU A 12 7.031 0.399 0.638 1.00 0.00 N ATOM 142 CA LEU A 12 7.894 -0.316 -0.297 1.00 0.00 C ATOM 143 C LEU A 12 8.594 -1.495 0.379 1.00 0.00 C ATOM 144 O LEU A 12 9.001 -2.448 -0.288 1.00 0.00 O ATOM 145 CB LEU A 12 8.931 0.630 -0.918 1.00 0.00 C ATOM 146 CG LEU A 12 9.742 1.479 0.068 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.647 0.602 0.920 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.561 2.519 -0.684 1.00 0.00 C ATOM 0 H LEU A 12 7.348 1.341 0.868 1.00 0.00 H new ATOM 0 HA LEU A 12 7.259 -0.708 -1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.626 0.036 -1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.416 1.301 -1.606 1.00 0.00 H new ATOM 0 HG LEU A 12 9.047 1.993 0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.212 1.226 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.041 -0.107 1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.337 0.057 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.133 3.116 0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.245 2.018 -1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.893 3.169 -1.249 1.00 0.00 H new ATOM 160 N ASN A 13 8.735 -1.431 1.701 1.00 0.00 N ATOM 161 CA ASN A 13 9.388 -2.498 2.452 1.00 0.00 C ATOM 162 C ASN A 13 8.382 -3.325 3.258 1.00 0.00 C ATOM 163 O ASN A 13 8.776 -4.142 4.091 1.00 0.00 O ATOM 164 CB ASN A 13 10.445 -1.913 3.389 1.00 0.00 C ATOM 165 CG ASN A 13 9.877 -0.850 4.308 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.943 -1.104 5.068 1.00 0.00 O ATOM 167 ND2 ASN A 13 10.440 0.352 4.244 1.00 0.00 N ATOM 0 H ASN A 13 8.406 -0.653 2.272 1.00 0.00 H new ATOM 0 HA ASN A 13 9.865 -3.161 1.731 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.879 -2.714 3.988 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.254 -1.484 2.797 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.100 1.107 4.839 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.213 0.520 3.599 1.00 0.00 H new ATOM 174 N THR A 14 7.087 -3.116 3.015 1.00 0.00 N ATOM 175 CA THR A 14 6.054 -3.852 3.729 1.00 0.00 C ATOM 176 C THR A 14 5.426 -4.912 2.830 1.00 0.00 C ATOM 177 O THR A 14 5.834 -5.091 1.682 1.00 0.00 O ATOM 178 CB THR A 14 4.977 -2.893 4.237 1.00 0.00 C ATOM 179 OG1 THR A 14 4.479 -2.094 3.178 1.00 0.00 O ATOM 180 CG2 THR A 14 5.471 -1.962 5.321 1.00 0.00 C ATOM 0 H THR A 14 6.734 -2.446 2.332 1.00 0.00 H new ATOM 0 HA THR A 14 6.517 -4.351 4.581 1.00 0.00 H new ATOM 0 HB THR A 14 4.195 -3.528 4.654 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.948 -2.322 2.348 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.658 -1.308 5.637 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.818 -2.547 6.173 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.293 -1.359 4.936 1.00 0.00 H new ATOM 188 N GLN A 15 4.432 -5.613 3.362 1.00 0.00 N ATOM 189 CA GLN A 15 3.743 -6.657 2.617 1.00 0.00 C ATOM 190 C GLN A 15 3.022 -6.074 1.402 1.00 0.00 C ATOM 191 O GLN A 15 2.664 -4.896 1.395 1.00 0.00 O ATOM 192 CB GLN A 15 2.738 -7.377 3.519 1.00 0.00 C ATOM 193 CG GLN A 15 3.268 -7.679 4.914 1.00 0.00 C ATOM 194 CD GLN A 15 2.419 -7.065 6.012 1.00 0.00 C ATOM 195 OE1 GLN A 15 1.727 -6.071 5.795 1.00 0.00 O ATOM 196 NE2 GLN A 15 2.469 -7.657 7.199 1.00 0.00 N ATOM 0 H GLN A 15 4.085 -5.476 4.311 1.00 0.00 H new ATOM 0 HA GLN A 15 4.489 -7.372 2.269 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.840 -6.766 3.607 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.442 -8.312 3.043 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.311 -8.759 5.055 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.289 -7.306 4.999 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.057 -8.480 7.334 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.920 -7.289 7.976 1.00 0.00 H new ATOM 205 N PRO A 16 2.786 -6.890 0.353 1.00 0.00 N ATOM 206 CA PRO A 16 2.092 -6.429 -0.854 1.00 0.00 C ATOM 207 C PRO A 16 0.646 -6.042 -0.564 1.00 0.00 C ATOM 208 O PRO A 16 0.198 -6.107 0.580 1.00 0.00 O ATOM 209 CB PRO A 16 2.145 -7.640 -1.792 1.00 0.00 C ATOM 210 CG PRO A 16 2.339 -8.812 -0.893 1.00 0.00 C ATOM 211 CD PRO A 16 3.161 -8.314 0.262 1.00 0.00 C ATOM 0 HA PRO A 16 2.554 -5.536 -1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.225 -7.733 -2.370 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.963 -7.551 -2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.381 -9.204 -0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.848 -9.623 -1.413 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.930 -8.851 1.182 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.228 -8.439 0.080 1.00 0.00 H new ATOM 219 N CYS A 17 -0.080 -5.639 -1.600 1.00 0.00 N ATOM 220 CA CYS A 17 -1.473 -5.244 -1.442 1.00 0.00 C ATOM 221 C CYS A 17 -2.404 -6.435 -1.638 1.00 0.00 C ATOM 222 O CYS A 17 -1.964 -7.542 -1.954 1.00 0.00 O ATOM 223 CB CYS A 17 -1.832 -4.129 -2.425 1.00 0.00 C ATOM 224 SG CYS A 17 -0.759 -2.660 -2.313 1.00 0.00 S ATOM 0 H CYS A 17 0.272 -5.577 -2.555 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.601 -4.871 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.783 -4.525 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.864 -3.825 -2.251 1.00 0.00 H new ATOM 229 N CYS A 18 -3.693 -6.196 -1.439 1.00 0.00 N ATOM 230 CA CYS A 18 -4.707 -7.232 -1.579 1.00 0.00 C ATOM 231 C CYS A 18 -5.472 -7.068 -2.886 1.00 0.00 C ATOM 232 O CYS A 18 -5.380 -6.035 -3.546 1.00 0.00 O ATOM 233 CB CYS A 18 -5.681 -7.176 -0.398 1.00 0.00 C ATOM 234 SG CYS A 18 -4.880 -7.239 1.238 1.00 0.00 S ATOM 0 H CYS A 18 -4.064 -5.283 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.207 -8.200 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.266 -6.259 -0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.381 -8.008 -0.479 1.00 0.00 H new ATOM 239 N ASP A 19 -6.228 -8.096 -3.257 1.00 0.00 N ATOM 240 CA ASP A 19 -7.014 -8.069 -4.490 1.00 0.00 C ATOM 241 C ASP A 19 -6.135 -7.748 -5.697 1.00 0.00 C ATOM 242 O ASP A 19 -6.588 -7.137 -6.664 1.00 0.00 O ATOM 243 CB ASP A 19 -8.140 -7.039 -4.377 1.00 0.00 C ATOM 244 CG ASP A 19 -9.059 -7.313 -3.203 1.00 0.00 C ATOM 245 OD1 ASP A 19 -8.552 -7.441 -2.069 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.286 -7.400 -3.417 1.00 0.00 O ATOM 0 H ASP A 19 -6.315 -8.960 -2.722 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.446 -9.059 -4.635 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.709 -6.043 -4.272 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.722 -7.039 -5.298 1.00 0.00 H new ATOM 251 N ASP A 20 -4.874 -8.164 -5.628 1.00 0.00 N ATOM 252 CA ASP A 20 -3.923 -7.923 -6.707 1.00 0.00 C ATOM 253 C ASP A 20 -3.671 -6.430 -6.888 1.00 0.00 C ATOM 254 O ASP A 20 -3.507 -5.949 -8.010 1.00 0.00 O ATOM 255 CB ASP A 20 -4.430 -8.533 -8.017 1.00 0.00 C ATOM 256 CG ASP A 20 -4.930 -9.954 -7.840 1.00 0.00 C ATOM 257 OD1 ASP A 20 -4.513 -10.613 -6.865 1.00 0.00 O ATOM 258 OD2 ASP A 20 -5.741 -10.405 -8.677 1.00 0.00 O ATOM 0 H ASP A 20 -4.486 -8.672 -4.833 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.981 -8.401 -6.437 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.235 -7.915 -8.414 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.627 -8.523 -8.754 1.00 0.00 H new ATOM 263 N ALA A 21 -3.634 -5.702 -5.777 1.00 0.00 N ATOM 264 CA ALA A 21 -3.395 -4.264 -5.813 1.00 0.00 C ATOM 265 C ALA A 21 -1.908 -3.962 -5.958 1.00 0.00 C ATOM 266 O ALA A 21 -1.074 -4.868 -5.932 1.00 0.00 O ATOM 267 CB ALA A 21 -3.947 -3.599 -4.559 1.00 0.00 C ATOM 0 H ALA A 21 -3.766 -6.084 -4.841 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.913 -3.858 -6.682 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.759 -2.526 -4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.020 -3.777 -4.495 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.457 -4.017 -3.680 1.00 0.00 H new ATOM 273 N THR A 22 -1.583 -2.684 -6.106 1.00 0.00 N ATOM 274 CA THR A 22 -0.199 -2.260 -6.254 1.00 0.00 C ATOM 275 C THR A 22 0.087 -1.036 -5.390 1.00 0.00 C ATOM 276 O THR A 22 -0.737 -0.126 -5.294 1.00 0.00 O ATOM 277 CB THR A 22 0.103 -1.946 -7.719 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.161 -3.073 -8.537 1.00 0.00 O ATOM 279 CG2 THR A 22 1.536 -1.531 -7.959 1.00 0.00 C ATOM 0 H THR A 22 -2.261 -1.923 -6.127 1.00 0.00 H new ATOM 0 HA THR A 22 0.445 -3.075 -5.924 1.00 0.00 H new ATOM 0 HB THR A 22 -0.547 -1.110 -7.975 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.037 -2.853 -9.471 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.682 -1.323 -9.019 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.757 -0.635 -7.379 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.204 -2.336 -7.652 1.00 0.00 H new ATOM 287 N CYS A 23 1.261 -1.019 -4.767 1.00 0.00 N ATOM 288 CA CYS A 23 1.657 0.097 -3.919 1.00 0.00 C ATOM 289 C CYS A 23 2.161 1.246 -4.788 1.00 0.00 C ATOM 290 O CYS A 23 3.193 1.127 -5.450 1.00 0.00 O ATOM 291 CB CYS A 23 2.745 -0.356 -2.940 1.00 0.00 C ATOM 292 SG CYS A 23 2.898 0.684 -1.451 1.00 0.00 S ATOM 0 H CYS A 23 1.953 -1.765 -4.834 1.00 0.00 H new ATOM 0 HA CYS A 23 0.797 0.443 -3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.536 -1.381 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.703 -0.368 -3.460 1.00 0.00 H new ATOM 297 N THR A 24 1.412 2.346 -4.812 1.00 0.00 N ATOM 298 CA THR A 24 1.768 3.496 -5.631 1.00 0.00 C ATOM 299 C THR A 24 1.898 4.773 -4.802 1.00 0.00 C ATOM 300 O THR A 24 1.308 4.906 -3.730 1.00 0.00 O ATOM 301 CB THR A 24 0.715 3.690 -6.733 1.00 0.00 C ATOM 302 OG1 THR A 24 0.771 2.628 -7.668 1.00 0.00 O ATOM 303 CG2 THR A 24 0.863 4.987 -7.508 1.00 0.00 C ATOM 0 H THR A 24 0.554 2.463 -4.272 1.00 0.00 H new ATOM 0 HA THR A 24 2.742 3.297 -6.078 1.00 0.00 H new ATOM 0 HB THR A 24 -0.239 3.715 -6.207 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.093 2.767 -8.362 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.083 5.049 -8.267 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.772 5.831 -6.825 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.840 5.014 -7.990 1.00 0.00 H new ATOM 311 N GLN A 25 2.663 5.714 -5.342 1.00 0.00 N ATOM 312 CA GLN A 25 2.880 7.003 -4.713 1.00 0.00 C ATOM 313 C GLN A 25 1.632 7.872 -4.851 1.00 0.00 C ATOM 314 O GLN A 25 1.025 7.943 -5.920 1.00 0.00 O ATOM 315 CB GLN A 25 4.085 7.697 -5.357 1.00 0.00 C ATOM 316 CG GLN A 25 4.304 9.118 -4.870 1.00 0.00 C ATOM 317 CD GLN A 25 5.692 9.641 -5.186 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.701 9.060 -4.549 1.00 0.00 O flip ATOM 319 NE2 GLN A 25 5.855 10.557 -5.993 1.00 0.00 N flip ATOM 0 H GLN A 25 3.150 5.600 -6.231 1.00 0.00 H new ATOM 0 HA GLN A 25 3.083 6.853 -3.653 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.981 7.111 -5.154 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.950 7.710 -6.439 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.562 9.772 -5.327 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.143 9.157 -3.793 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.050 10.975 -6.460 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.795 10.898 -6.194 1.00 0.00 H new ATOM 328 N GLU A 26 1.258 8.528 -3.763 1.00 0.00 N ATOM 329 CA GLU A 26 0.086 9.394 -3.751 1.00 0.00 C ATOM 330 C GLU A 26 0.255 10.518 -2.735 1.00 0.00 C ATOM 331 O GLU A 26 1.288 10.621 -2.074 1.00 0.00 O ATOM 332 CB GLU A 26 -1.169 8.581 -3.430 1.00 0.00 C ATOM 333 CG GLU A 26 -1.358 7.376 -4.338 1.00 0.00 C ATOM 334 CD GLU A 26 -2.657 6.638 -4.075 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.346 6.972 -3.088 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.986 5.722 -4.857 1.00 0.00 O ATOM 0 H GLU A 26 1.751 8.477 -2.872 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.022 9.837 -4.741 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.118 8.242 -2.395 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.042 9.228 -3.511 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.336 7.703 -5.377 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.522 6.690 -4.202 1.00 0.00 H new ATOM 343 N ARG A 27 -0.766 11.359 -2.617 1.00 0.00 N ATOM 344 CA ARG A 27 -0.731 12.478 -1.681 1.00 0.00 C ATOM 345 C ARG A 27 -1.751 12.286 -0.565 1.00 0.00 C ATOM 346 O ARG A 27 -2.856 11.796 -0.798 1.00 0.00 O ATOM 347 CB ARG A 27 -1.003 13.791 -2.417 1.00 0.00 C ATOM 348 CG ARG A 27 0.200 14.319 -3.182 1.00 0.00 C ATOM 349 CD ARG A 27 0.172 15.835 -3.285 1.00 0.00 C ATOM 350 NE ARG A 27 -0.782 16.297 -4.293 1.00 0.00 N ATOM 351 CZ ARG A 27 -1.185 17.562 -4.416 1.00 0.00 C ATOM 352 NH1 ARG A 27 -0.724 18.503 -3.597 1.00 0.00 N ATOM 353 NH2 ARG A 27 -2.055 17.888 -5.361 1.00 0.00 N ATOM 0 H ARG A 27 -1.628 11.288 -3.157 1.00 0.00 H new ATOM 0 HA ARG A 27 0.263 12.517 -1.236 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.829 13.644 -3.112 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.323 14.543 -1.696 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.117 14.004 -2.683 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.216 13.885 -4.182 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.090 16.260 -2.316 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.168 16.200 -3.534 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.163 15.609 -4.942 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.055 18.260 -2.866 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.039 19.468 -3.700 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.415 17.172 -5.992 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.365 18.855 -5.457 1.00 0.00 H new ATOM 367 N ASN A 28 -1.374 12.675 0.648 1.00 0.00 N ATOM 368 CA ASN A 28 -2.259 12.545 1.800 1.00 0.00 C ATOM 369 C ASN A 28 -2.941 13.872 2.116 1.00 0.00 C ATOM 370 O ASN A 28 -2.766 14.857 1.399 1.00 0.00 O ATOM 371 CB ASN A 28 -1.476 12.055 3.021 1.00 0.00 C ATOM 372 CG ASN A 28 -0.397 13.031 3.449 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.133 14.021 2.768 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.232 12.756 4.586 1.00 0.00 N ATOM 0 H ASN A 28 -0.463 13.082 0.859 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.028 11.813 1.554 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.165 11.894 3.850 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.020 11.091 2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.966 13.377 4.926 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.019 11.924 5.119 1.00 0.00 H new ATOM 381 N GLU A 29 -3.717 13.890 3.194 1.00 0.00 N ATOM 382 CA GLU A 29 -4.423 15.094 3.607 1.00 0.00 C ATOM 383 C GLU A 29 -3.441 16.215 3.929 1.00 0.00 C ATOM 384 O GLU A 29 -3.744 17.393 3.736 1.00 0.00 O ATOM 385 CB GLU A 29 -5.295 14.796 4.826 1.00 0.00 C ATOM 386 CG GLU A 29 -4.513 14.287 6.026 1.00 0.00 C ATOM 387 CD GLU A 29 -5.411 13.861 7.170 1.00 0.00 C ATOM 388 OE1 GLU A 29 -6.116 14.729 7.726 1.00 0.00 O ATOM 389 OE2 GLU A 29 -5.410 12.659 7.509 1.00 0.00 O ATOM 0 H GLU A 29 -3.872 13.082 3.797 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.058 15.420 2.783 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.830 15.702 5.110 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.046 14.055 4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.895 13.443 5.720 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.836 15.068 6.372 1.00 0.00 H new ATOM 396 N ASN A 30 -2.262 15.841 4.418 1.00 0.00 N ATOM 397 CA ASN A 30 -1.235 16.816 4.766 1.00 0.00 C ATOM 398 C ASN A 30 -0.566 17.374 3.512 1.00 0.00 C ATOM 399 O ASN A 30 -0.102 18.514 3.502 1.00 0.00 O ATOM 400 CB ASN A 30 -0.186 16.177 5.677 1.00 0.00 C ATOM 401 CG ASN A 30 -0.653 16.077 7.115 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.670 15.449 7.408 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.091 16.699 8.024 1.00 0.00 N ATOM 0 H ASN A 30 -1.995 14.870 4.582 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.714 17.639 5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.055 15.181 5.306 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.732 16.763 5.636 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.174 16.667 9.008 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.927 17.208 7.737 1.00 0.00 H new ATOM 410 N GLY A 31 -0.519 16.565 2.458 1.00 0.00 N ATOM 411 CA GLY A 31 0.096 17.000 1.215 1.00 0.00 C ATOM 412 C GLY A 31 1.458 16.370 0.961 1.00 0.00 C ATOM 413 O GLY A 31 2.086 16.646 -0.061 1.00 0.00 O ATOM 0 H GLY A 31 -0.895 15.617 2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.568 16.758 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.203 18.085 1.231 1.00 0.00 H new ATOM 417 N HIS A 32 1.921 15.522 1.880 1.00 0.00 N ATOM 418 CA HIS A 32 3.214 14.865 1.725 1.00 0.00 C ATOM 419 C HIS A 32 3.078 13.598 0.887 1.00 0.00 C ATOM 420 O HIS A 32 2.012 12.981 0.847 1.00 0.00 O ATOM 421 CB HIS A 32 3.806 14.529 3.095 1.00 0.00 C ATOM 422 CG HIS A 32 5.280 14.775 3.186 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.212 13.759 3.244 1.00 0.00 N ATOM 424 CD2 HIS A 32 5.985 15.931 3.230 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.423 14.279 3.321 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.313 15.595 3.313 1.00 0.00 N ATOM 0 H HIS A 32 1.421 15.276 2.734 1.00 0.00 H new ATOM 0 HA HIS A 32 3.886 15.550 1.208 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.299 15.122 3.856 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.606 13.482 3.321 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.578 16.931 3.205 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.347 13.723 3.380 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.089 16.255 3.361 1.00 0.00 H new ATOM 435 N THR A 33 4.159 13.214 0.216 1.00 0.00 N ATOM 436 CA THR A 33 4.149 12.020 -0.620 1.00 0.00 C ATOM 437 C THR A 33 4.018 10.761 0.230 1.00 0.00 C ATOM 438 O THR A 33 4.728 10.588 1.220 1.00 0.00 O ATOM 439 CB THR A 33 5.419 11.943 -1.467 1.00 0.00 C ATOM 440 OG1 THR A 33 5.572 13.113 -2.251 1.00 0.00 O ATOM 441 CG2 THR A 33 5.438 10.753 -2.405 1.00 0.00 C ATOM 0 H THR A 33 5.050 13.710 0.235 1.00 0.00 H new ATOM 0 HA THR A 33 3.286 12.085 -1.282 1.00 0.00 H new ATOM 0 HB THR A 33 6.237 11.838 -0.755 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.391 13.045 -2.784 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.365 10.756 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.372 9.832 -1.826 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.590 10.814 -3.087 1.00 0.00 H new ATOM 449 N VAL A 34 3.104 9.886 -0.170 1.00 0.00 N ATOM 450 CA VAL A 34 2.872 8.638 0.543 1.00 0.00 C ATOM 451 C VAL A 34 2.665 7.491 -0.434 1.00 0.00 C ATOM 452 O VAL A 34 2.596 7.698 -1.643 1.00 0.00 O ATOM 453 CB VAL A 34 1.644 8.737 1.468 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.896 9.730 2.592 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.407 9.126 0.671 1.00 0.00 C ATOM 0 H VAL A 34 2.509 10.019 -0.988 1.00 0.00 H new ATOM 0 HA VAL A 34 3.756 8.447 1.151 1.00 0.00 H new ATOM 0 HB VAL A 34 1.470 7.758 1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.016 9.785 3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.754 9.404 3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.098 10.714 2.169 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.451 9.191 1.340 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.570 10.093 0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.215 8.373 -0.093 1.00 0.00 H new ATOM 465 N TYR A 35 2.567 6.281 0.096 1.00 0.00 N ATOM 466 CA TYR A 35 2.360 5.098 -0.733 1.00 0.00 C ATOM 467 C TYR A 35 1.042 4.422 -0.373 1.00 0.00 C ATOM 468 O TYR A 35 0.800 4.098 0.789 1.00 0.00 O ATOM 469 CB TYR A 35 3.523 4.119 -0.558 1.00 0.00 C ATOM 470 CG TYR A 35 4.879 4.729 -0.834 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.177 5.270 -2.078 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.861 4.763 0.148 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.415 5.828 -2.335 1.00 0.00 C ATOM 474 CE2 TYR A 35 7.101 5.318 -0.101 1.00 0.00 C ATOM 475 CZ TYR A 35 7.373 5.849 -1.344 1.00 0.00 C ATOM 476 OH TYR A 35 8.607 6.405 -1.597 1.00 0.00 O ATOM 0 H TYR A 35 2.627 6.090 1.096 1.00 0.00 H new ATOM 0 HA TYR A 35 2.318 5.408 -1.777 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.510 3.731 0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.374 3.269 -1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.429 5.254 -2.857 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.651 4.348 1.123 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.631 6.246 -3.307 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.853 5.336 0.674 1.00 0.00 H new ATOM 0 HH TYR A 35 9.166 6.341 -0.794 1.00 0.00 H new ATOM 486 N TYR A 36 0.183 4.223 -1.370 1.00 0.00 N ATOM 487 CA TYR A 36 -1.117 3.596 -1.142 1.00 0.00 C ATOM 488 C TYR A 36 -1.319 2.381 -2.042 1.00 0.00 C ATOM 489 O TYR A 36 -0.569 2.165 -2.993 1.00 0.00 O ATOM 490 CB TYR A 36 -2.239 4.611 -1.372 1.00 0.00 C ATOM 491 CG TYR A 36 -2.686 5.316 -0.112 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.786 6.043 0.656 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.008 5.255 0.309 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.191 6.690 1.809 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.421 5.898 1.460 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.508 6.613 2.206 1.00 0.00 C ATOM 497 OH TYR A 36 -3.915 7.255 3.354 1.00 0.00 O ATOM 0 H TYR A 36 0.362 4.485 -2.339 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.145 3.254 -0.107 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.902 5.355 -2.094 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.094 4.100 -1.815 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.753 6.104 0.348 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.725 4.696 -0.273 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.479 7.252 2.395 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.453 5.841 1.774 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.873 7.102 3.492 1.00 0.00 H new ATOM 507 N CYS A 37 -2.342 1.592 -1.726 1.00 0.00 N ATOM 508 CA CYS A 37 -2.654 0.389 -2.496 1.00 0.00 C ATOM 509 C CYS A 37 -3.808 0.646 -3.458 1.00 0.00 C ATOM 510 O CYS A 37 -4.818 1.245 -3.091 1.00 0.00 O ATOM 511 CB CYS A 37 -3.013 -0.767 -1.557 1.00 0.00 C ATOM 512 SG CYS A 37 -1.571 -1.578 -0.798 1.00 0.00 S ATOM 0 H CYS A 37 -2.971 1.763 -0.941 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.770 0.120 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.664 -0.392 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.584 -1.510 -2.114 1.00 0.00 H new ATOM 517 N ARG A 38 -3.644 0.190 -4.696 1.00 0.00 N ATOM 518 CA ARG A 38 -4.662 0.368 -5.720 1.00 0.00 C ATOM 519 C ARG A 38 -4.944 -0.947 -6.435 1.00 0.00 C ATOM 520 O ARG A 38 -4.028 -1.615 -6.916 1.00 0.00 O ATOM 521 CB ARG A 38 -4.217 1.426 -6.731 1.00 0.00 C ATOM 522 CG ARG A 38 -3.979 2.794 -6.112 1.00 0.00 C ATOM 523 CD ARG A 38 -5.288 3.507 -5.822 1.00 0.00 C ATOM 524 NE ARG A 38 -5.176 4.953 -6.014 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.143 5.824 -5.722 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.302 5.407 -5.226 1.00 0.00 N ATOM 527 NH2 ARG A 38 -5.948 7.119 -5.929 1.00 0.00 N ATOM 0 H ARG A 38 -2.812 -0.307 -5.013 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.579 0.703 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.300 1.091 -7.216 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.975 1.515 -7.509 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.411 2.683 -5.188 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.375 3.400 -6.787 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.068 3.114 -6.474 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.595 3.300 -4.797 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.303 5.318 -6.395 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.459 4.412 -5.065 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.035 6.082 -5.006 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.061 7.447 -6.311 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.685 7.788 -5.707 1.00 0.00 H new ATOM 541 N ALA A 39 -6.217 -1.312 -6.499 1.00 0.00 N ATOM 542 CA ALA A 39 -6.625 -2.549 -7.153 1.00 0.00 C ATOM 543 C ALA A 39 -6.390 -2.479 -8.658 1.00 0.00 C ATOM 544 O ALA A 39 -5.755 -1.504 -9.112 1.00 0.00 O ATOM 545 CB ALA A 39 -8.088 -2.844 -6.857 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.842 -3.401 -9.370 1.00 0.00 O ATOM 0 H ALA A 39 -6.986 -0.769 -6.106 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.015 -3.360 -6.755 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.380 -3.771 -7.352 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.228 -2.947 -5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.706 -2.026 -7.226 1.00 0.00 H new TER 552 ALA A 39