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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0238 USER MOD Single : A 8 GLN : amide:sc= -0.314 K(o=-0.31,f=-1.6) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.768 X(o=-0.77,f=-1.2) USER MOD Single : A 14 THR OG1 : rot -22:sc= 0.459 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.085) 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= -2.43 K(o=-2.4,f=-3.3) USER MOD Single : A 28 ASN : amide:sc= -0.0307 K(o=-0.031,f=-15!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 32 HIS : no HD1:sc= -0.142 X(o=-0.14,f=-0.26) 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 -1.313 -15.799 2.861 1.00 0.00 N ATOM 2 CA GLY A 1 -0.307 -14.717 3.049 1.00 0.00 C ATOM 3 C GLY A 1 -0.948 -13.370 3.319 1.00 0.00 C ATOM 4 O GLY A 1 -1.917 -12.993 2.660 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.825 -16.699 2.679 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.893 -15.887 3.720 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.925 -15.568 2.052 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.350 -14.976 3.879 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.317 -14.647 2.158 1.00 0.00 H new ATOM 10 N SER A 2 -0.405 -12.644 4.291 1.00 0.00 N ATOM 11 CA SER A 2 -0.929 -11.332 4.647 1.00 0.00 C ATOM 12 C SER A 2 -0.679 -10.322 3.531 1.00 0.00 C ATOM 13 O SER A 2 0.301 -10.430 2.793 1.00 0.00 O ATOM 14 CB SER A 2 -0.289 -10.839 5.947 1.00 0.00 C ATOM 15 OG SER A 2 0.028 -11.924 6.802 1.00 0.00 O ATOM 0 H SER A 2 0.397 -12.943 4.845 1.00 0.00 H new ATOM 0 HA SER A 2 -2.005 -11.427 4.791 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.615 -10.275 5.720 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.971 -10.158 6.456 1.00 0.00 H new ATOM 0 HG SER A 2 0.437 -11.583 7.625 1.00 0.00 H new ATOM 21 N CYS A 3 -1.568 -9.342 3.414 1.00 0.00 N ATOM 22 CA CYS A 3 -1.442 -8.314 2.390 1.00 0.00 C ATOM 23 C CYS A 3 -2.098 -7.015 2.844 1.00 0.00 C ATOM 24 O CYS A 3 -2.840 -6.990 3.826 1.00 0.00 O ATOM 25 CB CYS A 3 -2.067 -8.785 1.073 1.00 0.00 C ATOM 26 SG CYS A 3 -3.841 -9.196 1.186 1.00 0.00 S ATOM 0 H CYS A 3 -2.384 -9.239 4.017 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.380 -8.129 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.934 -8.006 0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.525 -9.663 0.721 1.00 0.00 H new ATOM 31 N VAL A 4 -1.822 -5.941 2.118 1.00 0.00 N ATOM 32 CA VAL A 4 -2.378 -4.636 2.430 1.00 0.00 C ATOM 33 C VAL A 4 -3.723 -4.442 1.723 1.00 0.00 C ATOM 34 O VAL A 4 -3.829 -4.687 0.526 1.00 0.00 O ATOM 35 CB VAL A 4 -1.404 -3.524 2.003 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.983 -2.145 2.281 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.068 -3.704 2.704 1.00 0.00 C ATOM 0 H VAL A 4 -1.210 -5.951 1.302 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.534 -4.580 3.507 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.247 -3.600 0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.271 -1.382 1.968 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.913 -2.022 1.726 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.180 -2.042 3.348 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.614 -2.912 2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.214 -3.657 3.783 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.355 -4.672 2.437 1.00 0.00 H new ATOM 47 N PRO A 5 -4.771 -3.990 2.436 1.00 0.00 N ATOM 48 CA PRO A 5 -6.082 -3.776 1.822 1.00 0.00 C ATOM 49 C PRO A 5 -6.053 -2.640 0.805 1.00 0.00 C ATOM 50 O PRO A 5 -5.466 -1.579 1.049 1.00 0.00 O ATOM 51 CB PRO A 5 -6.998 -3.418 3.003 1.00 0.00 C ATOM 52 CG PRO A 5 -6.225 -3.760 4.234 1.00 0.00 C ATOM 53 CD PRO A 5 -4.775 -3.644 3.866 1.00 0.00 C ATOM 0 HA PRO A 5 -6.419 -4.654 1.272 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.261 -2.360 2.987 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.931 -3.979 2.958 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.474 -3.082 5.051 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.461 -4.769 4.573 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.393 -2.638 4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.154 -4.325 4.448 1.00 0.00 H new ATOM 61 N VAL A 6 -6.700 -2.854 -0.338 1.00 0.00 N ATOM 62 CA VAL A 6 -6.749 -1.843 -1.376 1.00 0.00 C ATOM 63 C VAL A 6 -7.371 -0.572 -0.834 1.00 0.00 C ATOM 64 O VAL A 6 -8.190 -0.613 0.084 1.00 0.00 O ATOM 65 CB VAL A 6 -7.528 -2.343 -2.607 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.609 -1.270 -3.682 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.869 -3.594 -3.157 1.00 0.00 C ATOM 0 H VAL A 6 -7.194 -3.717 -0.563 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.728 -1.631 -1.693 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.546 -2.579 -2.297 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.165 -1.653 -4.538 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.118 -0.393 -3.283 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.603 -0.994 -3.997 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.423 -3.944 -4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.843 -3.367 -3.447 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.867 -4.370 -2.392 1.00 0.00 H new ATOM 77 N ASP A 7 -6.944 0.558 -1.381 1.00 0.00 N ATOM 78 CA ASP A 7 -7.410 1.857 -0.943 1.00 0.00 C ATOM 79 C ASP A 7 -6.800 2.224 0.413 1.00 0.00 C ATOM 80 O ASP A 7 -7.148 3.254 0.991 1.00 0.00 O ATOM 81 CB ASP A 7 -8.937 1.900 -0.872 1.00 0.00 C ATOM 82 CG ASP A 7 -9.589 1.379 -2.138 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.293 1.921 -3.224 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.396 0.430 -2.044 1.00 0.00 O ATOM 0 H ASP A 7 -6.265 0.595 -2.141 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.085 2.593 -1.679 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.275 1.308 -0.022 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.261 2.926 -0.695 1.00 0.00 H new ATOM 89 N GLN A 8 -5.873 1.392 0.921 1.00 0.00 N ATOM 90 CA GLN A 8 -5.230 1.671 2.193 1.00 0.00 C ATOM 91 C GLN A 8 -3.738 1.925 1.989 1.00 0.00 C ATOM 92 O GLN A 8 -3.156 1.468 1.005 1.00 0.00 O ATOM 93 CB GLN A 8 -5.437 0.516 3.173 1.00 0.00 C ATOM 94 CG GLN A 8 -6.887 0.082 3.302 1.00 0.00 C ATOM 95 CD GLN A 8 -7.800 1.217 3.724 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.350 2.211 4.296 1.00 0.00 O ATOM 97 NE2 GLN A 8 -9.089 1.075 3.444 1.00 0.00 N ATOM 0 H GLN A 8 -5.563 0.533 0.467 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.687 2.566 2.615 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.839 -0.336 2.850 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.066 0.812 4.154 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.229 -0.319 2.348 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.957 -0.726 4.030 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.418 0.235 2.969 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.751 1.806 3.704 1.00 0.00 H new ATOM 106 N PRO A 9 -3.096 2.672 2.905 1.00 0.00 N ATOM 107 CA PRO A 9 -1.672 2.988 2.791 1.00 0.00 C ATOM 108 C PRO A 9 -0.772 1.767 2.910 1.00 0.00 C ATOM 109 O PRO A 9 -1.012 0.871 3.719 1.00 0.00 O ATOM 110 CB PRO A 9 -1.409 3.952 3.947 1.00 0.00 C ATOM 111 CG PRO A 9 -2.519 3.719 4.915 1.00 0.00 C ATOM 112 CD PRO A 9 -3.704 3.281 4.104 1.00 0.00 C ATOM 0 HA PRO A 9 -1.447 3.405 1.809 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.440 3.760 4.407 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.399 4.986 3.602 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.245 2.957 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.745 4.628 5.473 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.321 2.566 4.648 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.346 4.123 3.845 1.00 0.00 H new ATOM 120 N CYS A 10 0.277 1.760 2.101 1.00 0.00 N ATOM 121 CA CYS A 10 1.249 0.676 2.099 1.00 0.00 C ATOM 122 C CYS A 10 2.665 1.233 2.175 1.00 0.00 C ATOM 123 O CYS A 10 2.863 2.445 2.268 1.00 0.00 O ATOM 124 CB CYS A 10 1.096 -0.181 0.841 1.00 0.00 C ATOM 125 SG CYS A 10 0.966 0.778 -0.703 1.00 0.00 S ATOM 0 H CYS A 10 0.478 2.502 1.430 1.00 0.00 H new ATOM 0 HA CYS A 10 1.065 0.052 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.950 -0.854 0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.208 -0.804 0.945 1.00 0.00 H new ATOM 130 N SER A 11 3.646 0.343 2.134 1.00 0.00 N ATOM 131 CA SER A 11 5.047 0.743 2.195 1.00 0.00 C ATOM 132 C SER A 11 5.894 -0.098 1.247 1.00 0.00 C ATOM 133 O SER A 11 5.540 -1.231 0.921 1.00 0.00 O ATOM 134 CB SER A 11 5.577 0.614 3.624 1.00 0.00 C ATOM 135 OG SER A 11 6.435 1.694 3.950 1.00 0.00 O ATOM 0 H SER A 11 3.498 -0.663 2.059 1.00 0.00 H new ATOM 0 HA SER A 11 5.114 1.786 1.885 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.742 0.585 4.324 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.116 -0.328 3.732 1.00 0.00 H new ATOM 0 HG SER A 11 6.759 1.589 4.869 1.00 0.00 H new ATOM 141 N LEU A 12 7.013 0.465 0.809 1.00 0.00 N ATOM 142 CA LEU A 12 7.913 -0.233 -0.103 1.00 0.00 C ATOM 143 C LEU A 12 8.629 -1.394 0.592 1.00 0.00 C ATOM 144 O LEU A 12 9.123 -2.308 -0.068 1.00 0.00 O ATOM 145 CB LEU A 12 8.941 0.734 -0.709 1.00 0.00 C ATOM 146 CG LEU A 12 9.637 1.682 0.276 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.382 0.903 1.349 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.592 2.601 -0.469 1.00 0.00 C ATOM 0 H LEU A 12 7.320 1.402 1.070 1.00 0.00 H new ATOM 0 HA LEU A 12 7.302 -0.644 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.705 0.147 -1.219 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.441 1.335 -1.469 1.00 0.00 H new ATOM 0 HG LEU A 12 8.874 2.286 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.866 1.599 2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.678 0.281 1.902 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.136 0.270 0.882 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.081 3.270 0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.345 2.004 -0.983 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.036 3.189 -1.199 1.00 0.00 H new ATOM 160 N ASN A 13 8.684 -1.356 1.923 1.00 0.00 N ATOM 161 CA ASN A 13 9.339 -2.408 2.689 1.00 0.00 C ATOM 162 C ASN A 13 8.328 -3.287 3.431 1.00 0.00 C ATOM 163 O ASN A 13 8.711 -4.098 4.275 1.00 0.00 O ATOM 164 CB ASN A 13 10.322 -1.797 3.688 1.00 0.00 C ATOM 165 CG ASN A 13 9.645 -0.852 4.661 1.00 0.00 C ATOM 166 OD1 ASN A 13 9.740 0.368 4.529 1.00 0.00 O ATOM 167 ND2 ASN A 13 8.954 -1.414 5.647 1.00 0.00 N ATOM 0 H ASN A 13 8.283 -0.608 2.489 1.00 0.00 H new ATOM 0 HA ASN A 13 9.878 -3.040 1.983 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.814 -2.595 4.244 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.100 -1.260 3.146 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.476 -0.829 6.332 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.902 -2.430 5.718 1.00 0.00 H new ATOM 174 N THR A 14 7.040 -3.129 3.121 1.00 0.00 N ATOM 175 CA THR A 14 6.002 -3.916 3.771 1.00 0.00 C ATOM 176 C THR A 14 5.433 -4.960 2.816 1.00 0.00 C ATOM 177 O THR A 14 5.895 -5.098 1.683 1.00 0.00 O ATOM 178 CB THR A 14 4.882 -3.003 4.274 1.00 0.00 C ATOM 179 OG1 THR A 14 4.338 -2.243 3.210 1.00 0.00 O ATOM 180 CG2 THR A 14 5.337 -2.034 5.345 1.00 0.00 C ATOM 0 H THR A 14 6.696 -2.465 2.427 1.00 0.00 H new ATOM 0 HA THR A 14 6.449 -4.433 4.620 1.00 0.00 H new ATOM 0 HB THR A 14 4.135 -3.671 4.703 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.993 -2.182 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.495 -1.416 5.658 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.717 -2.591 6.202 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.127 -1.397 4.947 1.00 0.00 H new ATOM 188 N GLN A 15 4.431 -5.692 3.283 1.00 0.00 N ATOM 189 CA GLN A 15 3.794 -6.727 2.478 1.00 0.00 C ATOM 190 C GLN A 15 3.058 -6.116 1.285 1.00 0.00 C ATOM 191 O GLN A 15 2.654 -4.954 1.332 1.00 0.00 O ATOM 192 CB GLN A 15 2.809 -7.534 3.329 1.00 0.00 C ATOM 193 CG GLN A 15 3.320 -7.858 4.727 1.00 0.00 C ATOM 194 CD GLN A 15 2.418 -7.322 5.822 1.00 0.00 C ATOM 195 OE1 GLN A 15 1.203 -7.520 5.795 1.00 0.00 O ATOM 196 NE2 GLN A 15 3.010 -6.637 6.794 1.00 0.00 N ATOM 0 H GLN A 15 4.040 -5.588 4.219 1.00 0.00 H new ATOM 0 HA GLN A 15 4.575 -7.389 2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.876 -6.976 3.414 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.577 -8.466 2.813 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.411 -8.939 4.834 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.319 -7.441 4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.020 -6.497 6.777 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.454 -6.251 7.558 1.00 0.00 H new ATOM 205 N PRO A 16 2.862 -6.890 0.197 1.00 0.00 N ATOM 206 CA PRO A 16 2.158 -6.400 -0.993 1.00 0.00 C ATOM 207 C PRO A 16 0.709 -6.048 -0.684 1.00 0.00 C ATOM 208 O PRO A 16 0.273 -6.134 0.463 1.00 0.00 O ATOM 209 CB PRO A 16 2.229 -7.577 -1.972 1.00 0.00 C ATOM 210 CG PRO A 16 2.472 -8.774 -1.120 1.00 0.00 C ATOM 211 CD PRO A 16 3.292 -8.293 0.041 1.00 0.00 C ATOM 0 HA PRO A 16 2.604 -5.487 -1.387 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.302 -7.677 -2.537 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.031 -7.439 -2.697 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.532 -9.209 -0.781 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.999 -9.549 -1.676 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.098 -8.876 0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.360 -8.367 -0.162 1.00 0.00 H new ATOM 219 N CYS A 17 -0.035 -5.649 -1.709 1.00 0.00 N ATOM 220 CA CYS A 17 -1.434 -5.286 -1.532 1.00 0.00 C ATOM 221 C CYS A 17 -2.345 -6.494 -1.729 1.00 0.00 C ATOM 222 O CYS A 17 -1.888 -7.586 -2.065 1.00 0.00 O ATOM 223 CB CYS A 17 -1.825 -4.168 -2.501 1.00 0.00 C ATOM 224 SG CYS A 17 -0.782 -2.680 -2.380 1.00 0.00 S ATOM 0 H CYS A 17 0.306 -5.569 -2.667 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.559 -4.927 -0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.775 -4.551 -3.520 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.862 -3.888 -2.316 1.00 0.00 H new ATOM 229 N CYS A 18 -3.635 -6.283 -1.508 1.00 0.00 N ATOM 230 CA CYS A 18 -4.630 -7.339 -1.645 1.00 0.00 C ATOM 231 C CYS A 18 -5.414 -7.174 -2.942 1.00 0.00 C ATOM 232 O CYS A 18 -5.350 -6.131 -3.590 1.00 0.00 O ATOM 233 CB CYS A 18 -5.588 -7.314 -0.452 1.00 0.00 C ATOM 234 SG CYS A 18 -4.765 -7.387 1.173 1.00 0.00 S ATOM 0 H CYS A 18 -4.020 -5.380 -1.230 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.113 -8.298 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.188 -6.405 -0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.276 -8.155 -0.536 1.00 0.00 H new ATOM 239 N ASP A 19 -6.154 -8.211 -3.317 1.00 0.00 N ATOM 240 CA ASP A 19 -6.954 -8.183 -4.541 1.00 0.00 C ATOM 241 C ASP A 19 -6.093 -7.838 -5.753 1.00 0.00 C ATOM 242 O ASP A 19 -6.567 -7.229 -6.713 1.00 0.00 O ATOM 243 CB ASP A 19 -8.093 -7.171 -4.406 1.00 0.00 C ATOM 244 CG ASP A 19 -9.018 -7.490 -3.247 1.00 0.00 C ATOM 245 OD1 ASP A 19 -8.568 -8.164 -2.298 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.191 -7.065 -3.290 1.00 0.00 O ATOM 0 H ASP A 19 -6.218 -9.083 -2.792 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.374 -9.178 -4.691 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.675 -6.174 -4.269 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.669 -7.151 -5.331 1.00 0.00 H new ATOM 251 N ASP A 20 -4.823 -8.230 -5.698 1.00 0.00 N ATOM 252 CA ASP A 20 -3.886 -7.963 -6.786 1.00 0.00 C ATOM 253 C ASP A 20 -3.653 -6.466 -6.954 1.00 0.00 C ATOM 254 O ASP A 20 -3.495 -5.973 -8.071 1.00 0.00 O ATOM 255 CB ASP A 20 -4.396 -8.566 -8.097 1.00 0.00 C ATOM 256 CG ASP A 20 -3.268 -9.013 -9.006 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.435 -9.830 -8.561 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.217 -8.545 -10.163 1.00 0.00 O ATOM 0 H ASP A 20 -4.418 -8.735 -4.910 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.936 -8.432 -6.530 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.040 -9.417 -7.876 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.009 -7.830 -8.618 1.00 0.00 H new ATOM 263 N ALA A 21 -3.625 -5.747 -5.836 1.00 0.00 N ATOM 264 CA ALA A 21 -3.403 -4.306 -5.863 1.00 0.00 C ATOM 265 C ALA A 21 -1.918 -3.990 -6.000 1.00 0.00 C ATOM 266 O ALA A 21 -1.079 -4.890 -6.001 1.00 0.00 O ATOM 267 CB ALA A 21 -3.964 -3.654 -4.606 1.00 0.00 C ATOM 0 H ALA A 21 -3.753 -6.138 -4.903 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.925 -3.900 -6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.789 -2.579 -4.645 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.035 -3.845 -4.544 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.470 -4.071 -3.728 1.00 0.00 H new ATOM 273 N THR A 22 -1.602 -2.705 -6.115 1.00 0.00 N ATOM 274 CA THR A 22 -0.223 -2.270 -6.251 1.00 0.00 C ATOM 275 C THR A 22 0.042 -1.036 -5.395 1.00 0.00 C ATOM 276 O THR A 22 -0.794 -0.135 -5.312 1.00 0.00 O ATOM 277 CB THR A 22 0.091 -1.967 -7.715 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.165 -3.099 -8.528 1.00 0.00 O ATOM 279 CG2 THR A 22 1.527 -1.553 -7.945 1.00 0.00 C ATOM 0 H THR A 22 -2.285 -1.948 -6.116 1.00 0.00 H new ATOM 0 HA THR A 22 0.426 -3.075 -5.906 1.00 0.00 H new ATOM 0 HB THR A 22 -0.558 -1.133 -7.983 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.041 -2.884 -9.462 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.683 -1.353 -9.005 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.743 -0.652 -7.370 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.192 -2.355 -7.626 1.00 0.00 H new ATOM 287 N CYS A 23 1.211 -1.000 -4.765 1.00 0.00 N ATOM 288 CA CYS A 23 1.591 0.125 -3.921 1.00 0.00 C ATOM 289 C CYS A 23 2.065 1.286 -4.792 1.00 0.00 C ATOM 290 O CYS A 23 3.098 1.192 -5.456 1.00 0.00 O ATOM 291 CB CYS A 23 2.695 -0.302 -2.949 1.00 0.00 C ATOM 292 SG CYS A 23 2.846 0.750 -1.470 1.00 0.00 S ATOM 0 H CYS A 23 1.912 -1.738 -4.823 1.00 0.00 H new ATOM 0 HA CYS A 23 0.726 0.451 -3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.506 -1.328 -2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.648 -0.302 -3.478 1.00 0.00 H new ATOM 297 N THR A 24 1.294 2.370 -4.810 1.00 0.00 N ATOM 298 CA THR A 24 1.623 3.531 -5.624 1.00 0.00 C ATOM 299 C THR A 24 1.800 4.788 -4.776 1.00 0.00 C ATOM 300 O THR A 24 1.257 4.905 -3.678 1.00 0.00 O ATOM 301 CB THR A 24 0.530 3.758 -6.679 1.00 0.00 C ATOM 302 OG1 THR A 24 0.531 2.710 -7.631 1.00 0.00 O ATOM 303 CG2 THR A 24 0.669 5.064 -7.437 1.00 0.00 C ATOM 0 H THR A 24 0.435 2.466 -4.268 1.00 0.00 H new ATOM 0 HA THR A 24 2.573 3.330 -6.119 1.00 0.00 H new ATOM 0 HB THR A 24 -0.403 3.789 -6.116 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.172 2.870 -8.294 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.139 5.151 -8.163 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.619 5.898 -6.737 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.627 5.083 -7.956 1.00 0.00 H new ATOM 311 N GLN A 25 2.552 5.732 -5.330 1.00 0.00 N ATOM 312 CA GLN A 25 2.808 7.006 -4.682 1.00 0.00 C ATOM 313 C GLN A 25 1.587 7.917 -4.814 1.00 0.00 C ATOM 314 O GLN A 25 1.046 8.093 -5.905 1.00 0.00 O ATOM 315 CB GLN A 25 4.038 7.667 -5.313 1.00 0.00 C ATOM 316 CG GLN A 25 4.297 9.075 -4.816 1.00 0.00 C ATOM 317 CD GLN A 25 5.704 9.555 -5.116 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.677 9.045 -4.560 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.819 10.539 -6.000 1.00 0.00 N ATOM 0 H GLN A 25 3.000 5.633 -6.241 1.00 0.00 H new ATOM 0 HA GLN A 25 3.001 6.838 -3.622 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.915 7.052 -5.108 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.911 7.691 -6.395 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.580 9.755 -5.276 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.127 9.113 -3.740 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.985 10.932 -6.437 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.741 10.902 -6.242 1.00 0.00 H new ATOM 328 N GLU A 26 1.163 8.491 -3.696 1.00 0.00 N ATOM 329 CA GLU A 26 0.011 9.382 -3.683 1.00 0.00 C ATOM 330 C GLU A 26 0.225 10.534 -2.706 1.00 0.00 C ATOM 331 O GLU A 26 1.277 10.640 -2.077 1.00 0.00 O ATOM 332 CB GLU A 26 -1.255 8.610 -3.311 1.00 0.00 C ATOM 333 CG GLU A 26 -1.519 7.412 -4.207 1.00 0.00 C ATOM 334 CD GLU A 26 -2.853 6.752 -3.919 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.749 7.434 -3.378 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.002 5.552 -4.233 1.00 0.00 O ATOM 0 H GLU A 26 1.601 8.355 -2.785 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.107 9.796 -4.684 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.174 8.271 -2.278 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.110 9.285 -3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.492 7.730 -5.249 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.721 6.682 -4.076 1.00 0.00 H new ATOM 343 N ARG A 27 -0.780 11.391 -2.586 1.00 0.00 N ATOM 344 CA ARG A 27 -0.710 12.536 -1.690 1.00 0.00 C ATOM 345 C ARG A 27 -1.697 12.386 -0.537 1.00 0.00 C ATOM 346 O ARG A 27 -2.786 11.836 -0.708 1.00 0.00 O ATOM 347 CB ARG A 27 -1.001 13.824 -2.459 1.00 0.00 C ATOM 348 CG ARG A 27 0.057 14.166 -3.497 1.00 0.00 C ATOM 349 CD ARG A 27 1.078 15.148 -2.948 1.00 0.00 C ATOM 350 NE ARG A 27 2.069 15.528 -3.954 1.00 0.00 N ATOM 351 CZ ARG A 27 3.181 16.213 -3.687 1.00 0.00 C ATOM 352 NH1 ARG A 27 3.458 16.601 -2.447 1.00 0.00 N ATOM 353 NH2 ARG A 27 4.023 16.512 -4.668 1.00 0.00 N ATOM 0 H ARG A 27 -1.657 11.314 -3.101 1.00 0.00 H new ATOM 0 HA ARG A 27 0.298 12.584 -1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.967 13.731 -2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.084 14.649 -1.751 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.562 13.255 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.421 14.592 -4.379 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.566 16.040 -2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.584 14.704 -2.091 1.00 0.00 H new ATOM 0 HE ARG A 27 1.899 15.251 -4.921 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.817 16.375 -1.687 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.312 17.125 -2.255 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.818 16.218 -5.623 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.875 17.036 -4.467 1.00 0.00 H new ATOM 367 N ASN A 28 -1.312 12.877 0.638 1.00 0.00 N ATOM 368 CA ASN A 28 -2.169 12.794 1.815 1.00 0.00 C ATOM 369 C ASN A 28 -2.826 14.140 2.106 1.00 0.00 C ATOM 370 O ASN A 28 -2.694 15.088 1.331 1.00 0.00 O ATOM 371 CB ASN A 28 -1.361 12.328 3.030 1.00 0.00 C ATOM 372 CG ASN A 28 -0.275 13.311 3.420 1.00 0.00 C ATOM 373 OD1 ASN A 28 0.006 14.262 2.692 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.343 13.084 4.574 1.00 0.00 N ATOM 0 H ASN A 28 -0.415 13.335 0.799 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.954 12.066 1.612 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.034 12.182 3.875 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.909 11.361 2.812 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.083 13.711 4.888 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.077 12.282 5.146 1.00 0.00 H new ATOM 381 N GLU A 29 -3.536 14.216 3.227 1.00 0.00 N ATOM 382 CA GLU A 29 -4.213 15.443 3.621 1.00 0.00 C ATOM 383 C GLU A 29 -3.209 16.553 3.915 1.00 0.00 C ATOM 384 O GLU A 29 -3.500 17.734 3.720 1.00 0.00 O ATOM 385 CB GLU A 29 -5.086 15.190 4.852 1.00 0.00 C ATOM 386 CG GLU A 29 -6.383 14.463 4.539 1.00 0.00 C ATOM 387 CD GLU A 29 -7.511 15.411 4.183 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.230 16.473 3.589 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.676 15.092 4.499 1.00 0.00 O ATOM 0 H GLU A 29 -3.657 13.440 3.878 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.844 15.763 2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.518 14.606 5.576 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.319 16.144 5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.218 13.773 3.711 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.676 13.863 5.400 1.00 0.00 H new ATOM 396 N ASN A 30 -2.026 16.168 4.385 1.00 0.00 N ATOM 397 CA ASN A 30 -0.981 17.133 4.705 1.00 0.00 C ATOM 398 C ASN A 30 -0.306 17.653 3.439 1.00 0.00 C ATOM 399 O ASN A 30 0.177 18.784 3.403 1.00 0.00 O ATOM 400 CB ASN A 30 0.061 16.499 5.628 1.00 0.00 C ATOM 401 CG ASN A 30 -0.464 16.289 7.035 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.414 15.537 7.249 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.152 16.957 8.004 1.00 0.00 N ATOM 0 H ASN A 30 -1.768 15.195 4.552 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.447 17.976 5.216 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.375 15.541 5.213 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.945 17.135 5.664 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.159 16.857 8.970 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.936 17.570 7.782 1.00 0.00 H new ATOM 410 N GLY A 31 -0.276 16.821 2.401 1.00 0.00 N ATOM 411 CA GLY A 31 0.342 17.220 1.149 1.00 0.00 C ATOM 412 C GLY A 31 1.683 16.545 0.895 1.00 0.00 C ATOM 413 O GLY A 31 2.328 16.812 -0.118 1.00 0.00 O ATOM 0 H GLY A 31 -0.668 15.879 2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.335 16.987 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.482 18.301 1.150 1.00 0.00 H new ATOM 417 N HIS A 32 2.107 15.670 1.806 1.00 0.00 N ATOM 418 CA HIS A 32 3.376 14.969 1.653 1.00 0.00 C ATOM 419 C HIS A 32 3.187 13.692 0.840 1.00 0.00 C ATOM 420 O HIS A 32 2.083 13.151 0.764 1.00 0.00 O ATOM 421 CB HIS A 32 3.969 14.644 3.030 1.00 0.00 C ATOM 422 CG HIS A 32 5.234 15.388 3.324 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.239 15.562 2.394 1.00 0.00 N ATOM 424 CD2 HIS A 32 5.658 16.006 4.452 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.224 16.254 2.938 1.00 0.00 C ATOM 426 NE2 HIS A 32 6.895 16.536 4.186 1.00 0.00 N ATOM 0 H HIS A 32 1.591 15.432 2.653 1.00 0.00 H new ATOM 0 HA HIS A 32 4.069 15.617 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.232 14.877 3.799 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.164 13.573 3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.122 16.070 5.387 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.142 16.540 2.446 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.468 17.063 4.845 1.00 0.00 H new ATOM 435 N THR A 33 4.267 13.214 0.231 1.00 0.00 N ATOM 436 CA THR A 33 4.209 12.001 -0.577 1.00 0.00 C ATOM 437 C THR A 33 3.948 10.778 0.294 1.00 0.00 C ATOM 438 O THR A 33 4.559 10.608 1.349 1.00 0.00 O ATOM 439 CB THR A 33 5.506 11.812 -1.361 1.00 0.00 C ATOM 440 OG1 THR A 33 5.795 12.960 -2.140 1.00 0.00 O ATOM 441 CG2 THR A 33 5.468 10.620 -2.294 1.00 0.00 C ATOM 0 H THR A 33 5.190 13.646 0.281 1.00 0.00 H new ATOM 0 HA THR A 33 3.384 12.110 -1.281 1.00 0.00 H new ATOM 0 HB THR A 33 6.278 11.643 -0.610 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.630 12.819 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.419 10.540 -2.822 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.296 9.711 -1.717 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.662 10.749 -3.016 1.00 0.00 H new ATOM 449 N VAL A 34 3.037 9.926 -0.163 1.00 0.00 N ATOM 450 CA VAL A 34 2.690 8.713 0.562 1.00 0.00 C ATOM 451 C VAL A 34 2.537 7.539 -0.395 1.00 0.00 C ATOM 452 O VAL A 34 2.614 7.704 -1.610 1.00 0.00 O ATOM 453 CB VAL A 34 1.382 8.887 1.357 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.606 9.788 2.562 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.284 9.444 0.463 1.00 0.00 C ATOM 0 H VAL A 34 2.525 10.055 -1.036 1.00 0.00 H new ATOM 0 HA VAL A 34 3.503 8.513 1.260 1.00 0.00 H new ATOM 0 HB VAL A 34 1.064 7.909 1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.671 9.900 3.112 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.359 9.344 3.213 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.948 10.767 2.226 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.632 9.560 1.042 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.591 10.414 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.106 8.758 -0.365 1.00 0.00 H new ATOM 465 N TYR A 35 2.321 6.356 0.161 1.00 0.00 N ATOM 466 CA TYR A 35 2.155 5.152 -0.645 1.00 0.00 C ATOM 467 C TYR A 35 0.846 4.450 -0.300 1.00 0.00 C ATOM 468 O TYR A 35 0.590 4.134 0.862 1.00 0.00 O ATOM 469 CB TYR A 35 3.335 4.204 -0.429 1.00 0.00 C ATOM 470 CG TYR A 35 4.680 4.839 -0.699 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.059 5.186 -1.991 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.572 5.090 0.336 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.289 5.765 -2.242 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.804 5.669 0.092 1.00 0.00 C ATOM 475 CZ TYR A 35 7.157 6.004 -1.198 1.00 0.00 C ATOM 476 OH TYR A 35 8.382 6.580 -1.444 1.00 0.00 O ATOM 0 H TYR A 35 2.256 6.202 1.167 1.00 0.00 H new ATOM 0 HA TYR A 35 2.124 5.443 -1.695 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.314 3.840 0.598 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.216 3.336 -1.077 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.382 5.000 -2.811 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.299 4.829 1.348 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.569 6.029 -3.251 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.486 5.858 0.908 1.00 0.00 H new ATOM 0 HH TYR A 35 8.871 6.681 -0.601 1.00 0.00 H new ATOM 486 N TYR A 36 0.013 4.214 -1.312 1.00 0.00 N ATOM 487 CA TYR A 36 -1.274 3.556 -1.098 1.00 0.00 C ATOM 488 C TYR A 36 -1.445 2.347 -2.012 1.00 0.00 C ATOM 489 O TYR A 36 -0.689 2.158 -2.966 1.00 0.00 O ATOM 490 CB TYR A 36 -2.417 4.548 -1.328 1.00 0.00 C ATOM 491 CG TYR A 36 -2.867 5.256 -0.070 1.00 0.00 C ATOM 492 CD1 TYR A 36 -2.003 6.091 0.628 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.156 5.089 0.421 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.410 6.738 1.778 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.571 5.734 1.570 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.695 6.557 2.245 1.00 0.00 C ATOM 497 OH TYR A 36 -4.105 7.201 3.390 1.00 0.00 O ATOM 0 H TYR A 36 0.204 4.467 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.299 3.204 -0.067 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.100 5.291 -2.060 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.266 4.018 -1.760 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.996 6.236 0.265 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.845 4.444 -0.104 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.725 7.383 2.309 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.577 5.594 1.938 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.037 6.967 3.581 1.00 0.00 H new ATOM 507 N CYS A 37 -2.447 1.530 -1.703 1.00 0.00 N ATOM 508 CA CYS A 37 -2.732 0.327 -2.484 1.00 0.00 C ATOM 509 C CYS A 37 -3.895 0.564 -3.439 1.00 0.00 C ATOM 510 O CYS A 37 -4.921 1.128 -3.059 1.00 0.00 O ATOM 511 CB CYS A 37 -3.060 -0.847 -1.555 1.00 0.00 C ATOM 512 SG CYS A 37 -1.592 -1.645 -0.832 1.00 0.00 S ATOM 0 H CYS A 37 -3.078 1.678 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.843 0.086 -3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.703 -0.492 -0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.629 -1.591 -2.112 1.00 0.00 H new ATOM 517 N ARG A 38 -3.723 0.137 -4.686 1.00 0.00 N ATOM 518 CA ARG A 38 -4.751 0.306 -5.702 1.00 0.00 C ATOM 519 C ARG A 38 -4.997 -0.999 -6.448 1.00 0.00 C ATOM 520 O ARG A 38 -4.063 -1.638 -6.932 1.00 0.00 O ATOM 521 CB ARG A 38 -4.344 1.402 -6.688 1.00 0.00 C ATOM 522 CG ARG A 38 -4.162 2.763 -6.040 1.00 0.00 C ATOM 523 CD ARG A 38 -5.496 3.459 -5.826 1.00 0.00 C ATOM 524 NE ARG A 38 -5.400 4.901 -6.043 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.412 5.752 -5.872 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.604 5.316 -5.477 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.231 7.047 -6.096 1.00 0.00 N ATOM 0 H ARG A 38 -2.878 -0.330 -5.016 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.676 0.598 -5.205 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.413 1.113 -7.176 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.102 1.478 -7.468 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.653 2.647 -5.083 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.523 3.384 -6.668 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.238 3.038 -6.505 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.847 3.267 -4.812 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.502 5.280 -6.344 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.751 4.322 -5.302 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.372 5.975 -5.349 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.319 7.390 -6.398 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.004 7.700 -5.966 1.00 0.00 H new ATOM 541 N ALA A 39 -6.261 -1.386 -6.534 1.00 0.00 N ATOM 542 CA ALA A 39 -6.640 -2.616 -7.219 1.00 0.00 C ATOM 543 C ALA A 39 -6.479 -2.474 -8.730 1.00 0.00 C ATOM 544 O ALA A 39 -5.991 -3.432 -9.364 1.00 0.00 O ATOM 545 CB ALA A 39 -8.072 -2.994 -6.872 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.844 -1.406 -9.265 1.00 0.00 O ATOM 0 H ALA A 39 -7.044 -0.866 -6.138 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.975 -3.411 -6.882 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.341 -3.914 -7.391 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.158 -3.145 -5.796 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.745 -2.194 -7.181 1.00 0.00 H new TER 552 ALA A 39