USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 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+ -158:sc= 0.187 (180deg=-0.596) USER MOD Single : A 5 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.2) USER MOD Single : A 8 SER OG : rot 76:sc= 1.17 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -44:sc= 0.00613 USER MOD Single : A 18 ASN : amide:sc= 0.29 X(o=0.29,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.347 X(o=-0.35,f=-0.36) USER MOD Single : A 21 THR OG1 : rot -40:sc= 0.0432 USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 31 TYR OH : rot -126:sc= 1.36 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 43:sc= 0.586 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 48 TYR OH : rot -124:sc= 0.698 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.018 -6.475 -3.187 1.00 0.00 N ATOM 2 CA GLY A 1 -7.964 -6.820 -1.765 1.00 0.00 C ATOM 3 C GLY A 1 -8.230 -5.598 -0.911 1.00 0.00 C ATOM 4 O GLY A 1 -8.797 -4.615 -1.387 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.207 -7.332 -3.745 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.777 -5.782 -3.348 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.108 -6.065 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.701 -7.592 -1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.985 -7.234 -1.522 1.00 0.00 H new ATOM 10 N GLU A 2 -7.853 -5.657 0.366 1.00 0.00 N ATOM 11 CA GLU A 2 -8.080 -4.581 1.330 1.00 0.00 C ATOM 12 C GLU A 2 -7.426 -3.269 0.895 1.00 0.00 C ATOM 13 O GLU A 2 -7.981 -2.194 1.144 1.00 0.00 O ATOM 14 CB GLU A 2 -7.669 -4.986 2.757 1.00 0.00 C ATOM 15 CG GLU A 2 -6.230 -5.499 2.886 1.00 0.00 C ATOM 16 CD GLU A 2 -6.037 -6.459 4.073 1.00 0.00 C ATOM 17 OE1 GLU A 2 -6.016 -5.998 5.239 1.00 0.00 O ATOM 18 OE2 GLU A 2 -5.920 -7.690 3.852 1.00 0.00 O ATOM 0 H GLU A 2 -7.375 -6.465 0.765 1.00 0.00 H new ATOM 0 HA GLU A 2 -9.155 -4.403 1.351 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.794 -4.126 3.415 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.350 -5.760 3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.948 -6.008 1.965 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.556 -4.650 3.000 1.00 0.00 H new ATOM 25 N CYS A 3 -6.262 -3.346 0.242 1.00 0.00 N ATOM 26 CA CYS A 3 -5.534 -2.160 -0.169 1.00 0.00 C ATOM 27 C CYS A 3 -6.090 -1.597 -1.485 1.00 0.00 C ATOM 28 O CYS A 3 -6.157 -0.377 -1.658 1.00 0.00 O ATOM 29 CB CYS A 3 -4.048 -2.489 -0.268 1.00 0.00 C ATOM 30 SG CYS A 3 -3.060 -1.084 -0.834 1.00 0.00 S ATOM 0 H CYS A 3 -5.809 -4.225 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.664 -1.379 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.686 -2.813 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.910 -3.325 -0.953 1.00 0.00 H new ATOM 35 N GLU A 4 -6.520 -2.455 -2.417 1.00 0.00 N ATOM 36 CA GLU A 4 -7.256 -2.008 -3.603 1.00 0.00 C ATOM 37 C GLU A 4 -8.575 -1.350 -3.190 1.00 0.00 C ATOM 38 O GLU A 4 -8.942 -0.319 -3.750 1.00 0.00 O ATOM 39 CB GLU A 4 -7.492 -3.175 -4.573 1.00 0.00 C ATOM 40 CG GLU A 4 -6.192 -3.561 -5.298 1.00 0.00 C ATOM 41 CD GLU A 4 -6.228 -4.923 -6.003 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.911 -5.864 -5.540 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.465 -5.101 -6.979 1.00 0.00 O ATOM 0 H GLU A 4 -6.370 -3.463 -2.372 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.655 -1.265 -4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.876 -4.036 -4.025 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.251 -2.897 -5.304 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.962 -2.792 -6.035 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.376 -3.563 -4.575 1.00 0.00 H new ATOM 50 N GLN A 5 -9.275 -1.897 -2.192 1.00 0.00 N ATOM 51 CA GLN A 5 -10.492 -1.307 -1.652 1.00 0.00 C ATOM 52 C GLN A 5 -10.186 0.075 -1.075 1.00 0.00 C ATOM 53 O GLN A 5 -10.893 1.018 -1.410 1.00 0.00 O ATOM 54 CB GLN A 5 -11.133 -2.261 -0.626 1.00 0.00 C ATOM 55 CG GLN A 5 -12.547 -1.835 -0.188 1.00 0.00 C ATOM 56 CD GLN A 5 -12.547 -0.627 0.750 1.00 0.00 C ATOM 57 OE1 GLN A 5 -11.805 -0.596 1.727 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.336 0.393 0.463 1.00 0.00 N ATOM 0 H GLN A 5 -9.006 -2.769 -1.736 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.224 -1.165 -2.447 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.180 -3.262 -1.054 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.492 -2.320 0.253 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.139 -1.601 -1.072 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.035 -2.673 0.309 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.947 0.351 -0.353 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.334 1.222 1.057 1.00 0.00 H new ATOM 67 N CYS A 6 -9.130 0.216 -0.265 1.00 0.00 N ATOM 68 CA CYS A 6 -8.761 1.503 0.317 1.00 0.00 C ATOM 69 C CYS A 6 -8.535 2.548 -0.777 1.00 0.00 C ATOM 70 O CYS A 6 -9.071 3.651 -0.702 1.00 0.00 O ATOM 71 CB CYS A 6 -7.517 1.338 1.197 1.00 0.00 C ATOM 72 SG CYS A 6 -7.178 2.751 2.282 1.00 0.00 S ATOM 0 H CYS A 6 -8.515 -0.553 0.001 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.580 1.858 0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.636 0.444 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.652 1.172 0.555 1.00 0.00 H new ATOM 77 N PHE A 7 -7.793 2.188 -1.832 1.00 0.00 N ATOM 78 CA PHE A 7 -7.628 3.054 -2.996 1.00 0.00 C ATOM 79 C PHE A 7 -8.969 3.428 -3.615 1.00 0.00 C ATOM 80 O PHE A 7 -9.196 4.605 -3.896 1.00 0.00 O ATOM 81 CB PHE A 7 -6.706 2.416 -4.033 1.00 0.00 C ATOM 82 CG PHE A 7 -5.381 3.135 -4.104 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.382 2.863 -3.155 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.193 4.170 -5.038 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.174 3.570 -3.207 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.998 4.908 -5.054 1.00 0.00 C ATOM 87 CZ PHE A 7 -2.974 4.588 -4.151 1.00 0.00 C ATOM 0 H PHE A 7 -7.298 1.299 -1.899 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.159 3.975 -2.649 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.541 1.369 -3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.186 2.436 -5.011 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.544 2.116 -2.392 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.974 4.399 -5.748 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.385 3.328 -2.510 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.869 5.717 -5.758 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.036 5.123 -4.182 1.00 0.00 H new ATOM 97 N SER A 8 -9.849 2.443 -3.780 1.00 0.00 N ATOM 98 CA SER A 8 -11.182 2.609 -4.334 1.00 0.00 C ATOM 99 C SER A 8 -12.085 3.485 -3.460 1.00 0.00 C ATOM 100 O SER A 8 -13.174 3.845 -3.913 1.00 0.00 O ATOM 101 CB SER A 8 -11.806 1.231 -4.571 1.00 0.00 C ATOM 102 OG SER A 8 -10.955 0.410 -5.354 1.00 0.00 O ATOM 0 H SER A 8 -9.643 1.478 -3.522 1.00 0.00 H new ATOM 0 HA SER A 8 -11.087 3.136 -5.283 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.001 0.748 -3.614 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.767 1.346 -5.072 1.00 0.00 H new ATOM 0 HG SER A 8 -10.220 0.076 -4.798 1.00 0.00 H new ATOM 108 N ASP A 9 -11.661 3.875 -2.254 1.00 0.00 N ATOM 109 CA ASP A 9 -12.325 4.871 -1.423 1.00 0.00 C ATOM 110 C ASP A 9 -11.514 6.173 -1.369 1.00 0.00 C ATOM 111 O ASP A 9 -11.495 6.880 -0.361 1.00 0.00 O ATOM 112 CB ASP A 9 -12.550 4.280 -0.025 1.00 0.00 C ATOM 113 CG ASP A 9 -13.660 4.988 0.749 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.538 5.661 0.148 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.770 4.750 1.971 1.00 0.00 O ATOM 0 H ASP A 9 -10.821 3.492 -1.821 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.292 5.125 -1.857 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.797 3.223 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.622 4.341 0.543 1.00 0.00 H new ATOM 120 N GLY A 10 -10.891 6.537 -2.495 1.00 0.00 N ATOM 121 CA GLY A 10 -10.001 7.685 -2.604 1.00 0.00 C ATOM 122 C GLY A 10 -8.801 7.551 -1.673 1.00 0.00 C ATOM 123 O GLY A 10 -8.448 8.492 -0.958 1.00 0.00 O ATOM 0 H GLY A 10 -10.998 6.027 -3.372 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.655 7.783 -3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.549 8.596 -2.364 1.00 0.00 H new ATOM 127 N GLY A 11 -8.178 6.378 -1.671 1.00 0.00 N ATOM 128 CA GLY A 11 -6.933 6.157 -0.968 1.00 0.00 C ATOM 129 C GLY A 11 -5.796 6.903 -1.655 1.00 0.00 C ATOM 130 O GLY A 11 -5.830 7.089 -2.878 1.00 0.00 O ATOM 0 H GLY A 11 -8.529 5.555 -2.161 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.026 6.494 0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.710 5.091 -0.936 1.00 0.00 H new ATOM 134 N ASP A 12 -4.763 7.284 -0.898 1.00 0.00 N ATOM 135 CA ASP A 12 -3.435 7.517 -1.457 1.00 0.00 C ATOM 136 C ASP A 12 -2.507 6.554 -0.718 1.00 0.00 C ATOM 137 O ASP A 12 -2.470 5.377 -1.037 1.00 0.00 O ATOM 138 CB ASP A 12 -2.946 8.992 -1.361 1.00 0.00 C ATOM 139 CG ASP A 12 -3.321 9.789 -0.098 1.00 0.00 C ATOM 140 OD1 ASP A 12 -2.829 9.467 1.012 1.00 0.00 O ATOM 141 OD2 ASP A 12 -4.079 10.782 -0.195 1.00 0.00 O ATOM 0 H ASP A 12 -4.825 7.437 0.108 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.448 7.335 -2.532 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.859 8.991 -1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.334 9.531 -2.225 1.00 0.00 H new ATOM 146 N CYS A 13 -1.832 7.003 0.331 1.00 0.00 N ATOM 147 CA CYS A 13 -0.881 6.237 1.106 1.00 0.00 C ATOM 148 C CYS A 13 -1.135 6.574 2.561 1.00 0.00 C ATOM 149 O CYS A 13 -1.399 5.701 3.379 1.00 0.00 O ATOM 150 CB CYS A 13 0.550 6.605 0.699 1.00 0.00 C ATOM 151 SG CYS A 13 0.886 6.558 -1.078 1.00 0.00 S ATOM 0 H CYS A 13 -1.942 7.956 0.676 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.998 5.167 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.768 7.608 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.239 5.925 1.200 1.00 0.00 H new ATOM 156 N THR A 14 -1.099 7.865 2.875 1.00 0.00 N ATOM 157 CA THR A 14 -1.256 8.368 4.222 1.00 0.00 C ATOM 158 C THR A 14 -2.723 8.314 4.672 1.00 0.00 C ATOM 159 O THR A 14 -2.990 8.292 5.873 1.00 0.00 O ATOM 160 CB THR A 14 -0.658 9.774 4.250 1.00 0.00 C ATOM 161 OG1 THR A 14 0.670 9.733 3.769 1.00 0.00 O ATOM 162 CG2 THR A 14 -0.557 10.316 5.664 1.00 0.00 C ATOM 0 H THR A 14 -0.957 8.600 2.182 1.00 0.00 H new ATOM 0 HA THR A 14 -0.727 7.744 4.942 1.00 0.00 H new ATOM 0 HB THR A 14 -1.310 10.402 3.643 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.052 10.635 3.786 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.127 11.317 5.640 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.551 10.358 6.109 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.080 9.662 6.260 1.00 0.00 H new ATOM 170 N THR A 15 -3.683 8.189 3.753 1.00 0.00 N ATOM 171 CA THR A 15 -5.052 7.812 4.111 1.00 0.00 C ATOM 172 C THR A 15 -5.273 6.310 3.816 1.00 0.00 C ATOM 173 O THR A 15 -6.395 5.884 3.563 1.00 0.00 O ATOM 174 CB THR A 15 -5.983 8.784 3.339 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.324 8.789 3.769 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.032 8.545 1.838 1.00 0.00 C ATOM 0 H THR A 15 -3.537 8.343 2.755 1.00 0.00 H new ATOM 0 HA THR A 15 -5.271 7.912 5.174 1.00 0.00 H new ATOM 0 HB THR A 15 -5.512 9.740 3.565 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.626 7.867 3.910 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.705 9.267 1.376 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.033 8.661 1.418 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.393 7.535 1.642 1.00 0.00 H new ATOM 184 N CYS A 16 -4.249 5.468 4.008 1.00 0.00 N ATOM 185 CA CYS A 16 -4.273 4.014 3.828 1.00 0.00 C ATOM 186 C CYS A 16 -3.084 3.352 4.557 1.00 0.00 C ATOM 187 O CYS A 16 -2.712 2.243 4.171 1.00 0.00 O ATOM 188 CB CYS A 16 -4.239 3.643 2.321 1.00 0.00 C ATOM 189 SG CYS A 16 -5.754 3.886 1.353 1.00 0.00 S ATOM 0 H CYS A 16 -3.334 5.803 4.309 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.202 3.641 4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.445 4.224 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.956 2.593 2.241 1.00 0.00 H new ATOM 194 N PHE A 17 -2.448 3.978 5.563 1.00 0.00 N ATOM 195 CA PHE A 17 -1.320 3.383 6.301 1.00 0.00 C ATOM 196 C PHE A 17 -1.629 3.171 7.786 1.00 0.00 C ATOM 197 O PHE A 17 -1.140 2.202 8.380 1.00 0.00 O ATOM 198 CB PHE A 17 0.011 4.110 6.040 1.00 0.00 C ATOM 199 CG PHE A 17 1.229 3.429 6.656 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.497 2.066 6.400 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.100 4.153 7.491 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.602 1.419 6.987 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.218 3.516 8.060 1.00 0.00 C ATOM 204 CZ PHE A 17 3.471 2.154 7.807 1.00 0.00 C ATOM 0 H PHE A 17 -2.702 4.911 5.887 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.181 2.381 5.895 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.161 4.193 4.964 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.060 5.125 6.431 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.844 1.511 5.743 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.911 5.197 7.695 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.778 0.369 6.808 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.888 4.076 8.696 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.335 1.675 8.245 1.00 0.00 H new ATOM 214 N ASN A 18 -2.450 4.034 8.396 1.00 0.00 N ATOM 215 CA ASN A 18 -2.734 4.062 9.835 1.00 0.00 C ATOM 216 C ASN A 18 -1.454 4.110 10.685 1.00 0.00 C ATOM 217 O ASN A 18 -1.427 3.642 11.826 1.00 0.00 O ATOM 218 CB ASN A 18 -3.585 2.848 10.208 1.00 0.00 C ATOM 219 CG ASN A 18 -4.560 3.155 11.340 1.00 0.00 C ATOM 220 OD1 ASN A 18 -5.740 3.369 11.086 1.00 0.00 O ATOM 221 ND2 ASN A 18 -4.142 3.180 12.591 1.00 0.00 N ATOM 0 H ASN A 18 -2.953 4.758 7.882 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.284 4.978 10.051 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.141 2.513 9.332 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.933 2.027 10.505 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.800 3.377 13.345 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.161 3.002 12.804 1.00 0.00 H new ATOM 228 N ASN A 19 -0.351 4.596 10.121 1.00 0.00 N ATOM 229 CA ASN A 19 0.995 4.521 10.675 1.00 0.00 C ATOM 230 C ASN A 19 1.509 3.105 10.978 1.00 0.00 C ATOM 231 O ASN A 19 2.385 2.932 11.830 1.00 0.00 O ATOM 232 CB ASN A 19 1.171 5.539 11.806 1.00 0.00 C ATOM 233 CG ASN A 19 2.626 5.748 12.185 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.427 6.143 11.338 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.000 5.515 13.431 1.00 0.00 N ATOM 0 H ASN A 19 -0.375 5.076 9.221 1.00 0.00 H new ATOM 0 HA ASN A 19 1.676 4.816 9.877 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.739 6.492 11.502 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.616 5.202 12.682 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.971 5.662 13.708 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.318 5.188 14.115 1.00 0.00 H new ATOM 242 N GLY A 20 1.021 2.094 10.255 1.00 0.00 N ATOM 243 CA GLY A 20 1.559 0.747 10.255 1.00 0.00 C ATOM 244 C GLY A 20 0.584 -0.327 10.719 1.00 0.00 C ATOM 245 O GLY A 20 1.036 -1.332 11.266 1.00 0.00 O ATOM 0 H GLY A 20 0.216 2.202 9.638 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.893 0.504 9.246 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.439 0.722 10.897 1.00 0.00 H new ATOM 249 N THR A 21 -0.723 -0.148 10.502 1.00 0.00 N ATOM 250 CA THR A 21 -1.710 -1.192 10.795 1.00 0.00 C ATOM 251 C THR A 21 -2.945 -1.156 9.867 1.00 0.00 C ATOM 252 O THR A 21 -3.899 -1.918 10.063 1.00 0.00 O ATOM 253 CB THR A 21 -1.992 -1.224 12.305 1.00 0.00 C ATOM 254 OG1 THR A 21 -2.532 -2.462 12.719 1.00 0.00 O ATOM 255 CG2 THR A 21 -2.947 -0.115 12.675 1.00 0.00 C ATOM 0 H THR A 21 -1.122 0.711 10.124 1.00 0.00 H new ATOM 0 HA THR A 21 -1.288 -2.166 10.546 1.00 0.00 H new ATOM 0 HB THR A 21 -1.039 -1.085 12.815 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.175 -2.779 12.050 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.142 -0.145 13.747 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.507 0.847 12.413 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.883 -0.245 12.133 1.00 0.00 H new ATOM 263 N GLY A 22 -2.954 -0.278 8.860 1.00 0.00 N ATOM 264 CA GLY A 22 -4.011 -0.208 7.863 1.00 0.00 C ATOM 265 C GLY A 22 -3.914 -1.366 6.851 1.00 0.00 C ATOM 266 O GLY A 22 -3.279 -2.390 7.127 1.00 0.00 O ATOM 0 H GLY A 22 -2.215 0.411 8.718 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.982 -0.237 8.358 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.951 0.744 7.335 1.00 0.00 H new ATOM 270 N PRO A 23 -4.552 -1.232 5.677 1.00 0.00 N ATOM 271 CA PRO A 23 -4.662 -2.310 4.707 1.00 0.00 C ATOM 272 C PRO A 23 -3.321 -2.589 4.018 1.00 0.00 C ATOM 273 O PRO A 23 -2.816 -3.710 4.060 1.00 0.00 O ATOM 274 CB PRO A 23 -5.757 -1.844 3.748 1.00 0.00 C ATOM 275 CG PRO A 23 -5.705 -0.317 3.801 1.00 0.00 C ATOM 276 CD PRO A 23 -5.179 -0.007 5.194 1.00 0.00 C ATOM 0 HA PRO A 23 -4.921 -3.267 5.161 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.578 -2.210 2.737 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.735 -2.217 4.054 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.049 0.086 3.029 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.691 0.120 3.641 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.460 0.812 5.165 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.988 0.302 5.855 1.00 0.00 H new ATOM 284 N CYS A 24 -2.726 -1.577 3.383 1.00 0.00 N ATOM 285 CA CYS A 24 -1.395 -1.621 2.796 1.00 0.00 C ATOM 286 C CYS A 24 -0.404 -1.203 3.884 1.00 0.00 C ATOM 287 O CYS A 24 -0.037 -0.032 3.958 1.00 0.00 O ATOM 288 CB CYS A 24 -1.351 -0.658 1.593 1.00 0.00 C ATOM 289 SG CYS A 24 -1.242 -1.432 -0.026 1.00 0.00 S ATOM 0 H CYS A 24 -3.180 -0.672 3.262 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.139 -2.618 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.245 -0.035 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.496 0.007 1.715 1.00 0.00 H new ATOM 294 N ALA A 25 -0.041 -2.083 4.821 1.00 0.00 N ATOM 295 CA ALA A 25 0.853 -1.734 5.927 1.00 0.00 C ATOM 296 C ALA A 25 2.093 -2.606 5.937 1.00 0.00 C ATOM 297 O ALA A 25 3.206 -2.077 6.036 1.00 0.00 O ATOM 298 CB ALA A 25 0.135 -1.754 7.275 1.00 0.00 C ATOM 0 H ALA A 25 -0.357 -3.053 4.834 1.00 0.00 H new ATOM 0 HA ALA A 25 1.179 -0.707 5.761 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.837 -1.489 8.065 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.684 -1.035 7.262 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.261 -2.752 7.461 1.00 0.00 H new ATOM 304 N ASN A 26 1.941 -3.924 5.805 1.00 0.00 N ATOM 305 CA ASN A 26 3.107 -4.793 5.667 1.00 0.00 C ATOM 306 C ASN A 26 3.791 -4.557 4.322 1.00 0.00 C ATOM 307 O ASN A 26 4.978 -4.851 4.163 1.00 0.00 O ATOM 308 CB ASN A 26 2.732 -6.279 5.780 1.00 0.00 C ATOM 309 CG ASN A 26 2.331 -6.690 7.189 1.00 0.00 C ATOM 310 OD1 ASN A 26 1.473 -6.077 7.811 1.00 0.00 O ATOM 311 ND2 ASN A 26 2.934 -7.729 7.732 1.00 0.00 N ATOM 0 H ASN A 26 1.041 -4.404 5.791 1.00 0.00 H new ATOM 0 HA ASN A 26 3.787 -4.544 6.482 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.909 -6.492 5.098 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.578 -6.886 5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.687 -8.027 8.676 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.648 -8.235 7.208 1.00 0.00 H new ATOM 318 N CYS A 27 3.051 -3.990 3.363 1.00 0.00 N ATOM 319 CA CYS A 27 3.557 -3.584 2.060 1.00 0.00 C ATOM 320 C CYS A 27 4.574 -2.435 2.134 1.00 0.00 C ATOM 321 O CYS A 27 5.075 -2.055 1.085 1.00 0.00 O ATOM 322 CB CYS A 27 2.381 -3.313 1.103 1.00 0.00 C ATOM 323 SG CYS A 27 1.240 -4.738 1.120 1.00 0.00 S ATOM 0 H CYS A 27 2.056 -3.798 3.482 1.00 0.00 H new ATOM 0 HA CYS A 27 4.133 -4.412 1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.854 -2.408 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.753 -3.143 0.092 1.00 0.00 H new ATOM 328 N LEU A 28 4.870 -1.858 3.314 1.00 0.00 N ATOM 329 CA LEU A 28 5.776 -0.723 3.448 1.00 0.00 C ATOM 330 C LEU A 28 7.132 -1.140 3.986 1.00 0.00 C ATOM 331 O LEU A 28 8.148 -0.846 3.357 1.00 0.00 O ATOM 332 CB LEU A 28 5.155 0.289 4.414 1.00 0.00 C ATOM 333 CG LEU A 28 4.035 1.119 3.795 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.576 2.109 2.775 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.937 0.312 3.113 1.00 0.00 C ATOM 0 H LEU A 28 4.480 -2.175 4.201 1.00 0.00 H new ATOM 0 HA LEU A 28 5.923 -0.289 2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.764 -0.243 5.282 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.935 0.959 4.775 1.00 0.00 H new ATOM 0 HG LEU A 28 3.591 1.627 4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.752 2.684 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.279 2.785 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.086 1.568 1.978 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.188 0.990 2.705 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.369 -0.280 2.306 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.468 -0.352 3.840 1.00 0.00 H new ATOM 347 N ALA A 29 7.137 -1.741 5.183 1.00 0.00 N ATOM 348 CA ALA A 29 8.337 -1.940 5.984 1.00 0.00 C ATOM 349 C ALA A 29 9.296 -2.866 5.238 1.00 0.00 C ATOM 350 O ALA A 29 10.295 -2.423 4.675 1.00 0.00 O ATOM 351 CB ALA A 29 7.940 -2.489 7.363 1.00 0.00 C ATOM 0 H ALA A 29 6.292 -2.105 5.622 1.00 0.00 H new ATOM 0 HA ALA A 29 8.856 -0.995 6.145 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.835 -2.640 7.966 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.282 -1.778 7.862 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.421 -3.440 7.240 1.00 0.00 H new ATOM 357 N GLY A 30 8.956 -4.151 5.191 1.00 0.00 N ATOM 358 CA GLY A 30 9.734 -5.144 4.491 1.00 0.00 C ATOM 359 C GLY A 30 9.069 -5.404 3.168 1.00 0.00 C ATOM 360 O GLY A 30 8.443 -6.452 3.028 1.00 0.00 O ATOM 0 H GLY A 30 8.123 -4.526 5.645 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.755 -4.793 4.342 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.794 -6.063 5.075 1.00 0.00 H new ATOM 364 N TYR A 31 9.187 -4.481 2.209 1.00 0.00 N ATOM 365 CA TYR A 31 8.478 -4.619 0.938 1.00 0.00 C ATOM 366 C TYR A 31 9.348 -4.877 -0.312 1.00 0.00 C ATOM 367 O TYR A 31 8.997 -4.412 -1.399 1.00 0.00 O ATOM 368 CB TYR A 31 7.748 -3.272 0.776 1.00 0.00 C ATOM 369 CG TYR A 31 8.549 -2.104 0.214 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.945 -1.993 0.360 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.875 -1.185 -0.597 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.630 -0.918 -0.232 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.549 -0.132 -1.234 1.00 0.00 C ATOM 374 CZ TYR A 31 9.942 0.011 -1.041 1.00 0.00 C ATOM 375 OH TYR A 31 10.651 0.995 -1.661 1.00 0.00 O ATOM 0 H TYR A 31 9.760 -3.641 2.288 1.00 0.00 H new ATOM 0 HA TYR A 31 7.844 -5.504 0.988 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.886 -3.432 0.129 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.363 -2.978 1.752 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.489 -2.734 0.927 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.809 -1.289 -0.736 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.691 -0.802 -0.066 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.010 0.560 -1.864 1.00 0.00 H new ATOM 0 HH TYR A 31 10.263 1.867 -1.439 1.00 0.00 H new ATOM 385 N PRO A 32 10.281 -5.842 -0.319 1.00 0.00 N ATOM 386 CA PRO A 32 11.188 -5.971 -1.455 1.00 0.00 C ATOM 387 C PRO A 32 10.526 -6.691 -2.640 1.00 0.00 C ATOM 388 O PRO A 32 11.116 -6.808 -3.716 1.00 0.00 O ATOM 389 CB PRO A 32 12.413 -6.716 -0.918 1.00 0.00 C ATOM 390 CG PRO A 32 11.833 -7.558 0.214 1.00 0.00 C ATOM 391 CD PRO A 32 10.720 -6.679 0.774 1.00 0.00 C ATOM 0 HA PRO A 32 11.471 -4.998 -1.857 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.877 -7.336 -1.685 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.178 -6.028 -0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.448 -8.510 -0.150 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.584 -7.786 0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.898 -7.286 1.154 1.00 0.00 H new ATOM 0 HD3 PRO A 32 11.082 -6.075 1.606 1.00 0.00 H new ATOM 399 N ALA A 33 9.314 -7.211 -2.437 1.00 0.00 N ATOM 400 CA ALA A 33 8.465 -7.887 -3.399 1.00 0.00 C ATOM 401 C ALA A 33 7.117 -7.181 -3.557 1.00 0.00 C ATOM 402 O ALA A 33 6.269 -7.674 -4.299 1.00 0.00 O ATOM 403 CB ALA A 33 8.250 -9.319 -2.918 1.00 0.00 C ATOM 0 H ALA A 33 8.872 -7.162 -1.519 1.00 0.00 H new ATOM 0 HA ALA A 33 8.952 -7.875 -4.374 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.613 -9.849 -3.626 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.212 -9.826 -2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.771 -9.306 -1.939 1.00 0.00 H new ATOM 409 N GLY A 34 6.865 -6.065 -2.859 1.00 0.00 N ATOM 410 CA GLY A 34 5.525 -5.486 -2.822 1.00 0.00 C ATOM 411 C GLY A 34 5.042 -5.027 -4.197 1.00 0.00 C ATOM 412 O GLY A 34 3.854 -5.091 -4.502 1.00 0.00 O ATOM 0 H GLY A 34 7.565 -5.554 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.827 -6.222 -2.423 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.519 -4.638 -2.138 1.00 0.00 H new ATOM 416 N CYS A 35 5.991 -4.678 -5.059 1.00 0.00 N ATOM 417 CA CYS A 35 5.831 -4.323 -6.461 1.00 0.00 C ATOM 418 C CYS A 35 5.227 -5.455 -7.305 1.00 0.00 C ATOM 419 O CYS A 35 4.797 -5.229 -8.435 1.00 0.00 O ATOM 420 CB CYS A 35 7.232 -4.038 -7.003 1.00 0.00 C ATOM 421 SG CYS A 35 8.338 -3.198 -5.840 1.00 0.00 S ATOM 0 H CYS A 35 6.968 -4.633 -4.771 1.00 0.00 H new ATOM 0 HA CYS A 35 5.153 -3.472 -6.525 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.690 -4.981 -7.302 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.142 -3.428 -7.902 1.00 0.00 H new ATOM 426 N SER A 36 5.252 -6.685 -6.793 1.00 0.00 N ATOM 427 CA SER A 36 4.690 -7.877 -7.388 1.00 0.00 C ATOM 428 C SER A 36 3.428 -8.345 -6.652 1.00 0.00 C ATOM 429 O SER A 36 2.710 -9.194 -7.182 1.00 0.00 O ATOM 430 CB SER A 36 5.766 -8.960 -7.340 1.00 0.00 C ATOM 431 OG SER A 36 6.705 -8.780 -8.379 1.00 0.00 O ATOM 0 H SER A 36 5.695 -6.878 -5.895 1.00 0.00 H new ATOM 0 HA SER A 36 4.389 -7.666 -8.414 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.274 -8.932 -6.376 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.303 -9.943 -7.428 1.00 0.00 H new ATOM 0 HG SER A 36 7.386 -9.483 -8.330 1.00 0.00 H new ATOM 437 N ASN A 37 3.135 -7.797 -5.464 1.00 0.00 N ATOM 438 CA ASN A 37 1.881 -8.004 -4.756 1.00 0.00 C ATOM 439 C ASN A 37 0.876 -7.086 -5.442 1.00 0.00 C ATOM 440 O ASN A 37 0.802 -5.920 -5.065 1.00 0.00 O ATOM 441 CB ASN A 37 2.014 -7.612 -3.260 1.00 0.00 C ATOM 442 CG ASN A 37 1.183 -8.487 -2.350 1.00 0.00 C ATOM 443 OD1 ASN A 37 1.688 -9.439 -1.759 1.00 0.00 O ATOM 444 ND2 ASN A 37 -0.083 -8.158 -2.186 1.00 0.00 N ATOM 0 H ASN A 37 3.782 -7.186 -4.965 1.00 0.00 H new ATOM 0 HA ASN A 37 1.578 -9.051 -4.784 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.061 -7.678 -2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.711 -6.573 -3.133 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.673 -8.699 -1.554 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.473 -7.362 -2.691 1.00 0.00 H new ATOM 451 N SER A 38 0.157 -7.504 -6.481 1.00 0.00 N ATOM 452 CA SER A 38 -0.667 -6.564 -7.255 1.00 0.00 C ATOM 453 C SER A 38 -1.663 -5.785 -6.375 1.00 0.00 C ATOM 454 O SER A 38 -1.846 -4.590 -6.600 1.00 0.00 O ATOM 455 CB SER A 38 -1.313 -7.283 -8.419 1.00 0.00 C ATOM 456 OG SER A 38 -0.297 -7.959 -9.147 1.00 0.00 O ATOM 0 H SER A 38 0.124 -8.470 -6.807 1.00 0.00 H new ATOM 0 HA SER A 38 -0.018 -5.793 -7.671 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.059 -7.993 -8.060 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.832 -6.573 -9.063 1.00 0.00 H new ATOM 0 HG SER A 38 -0.698 -8.433 -9.905 1.00 0.00 H new ATOM 462 N ASP A 39 -2.186 -6.379 -5.296 1.00 0.00 N ATOM 463 CA ASP A 39 -3.050 -5.681 -4.327 1.00 0.00 C ATOM 464 C ASP A 39 -2.338 -4.545 -3.579 1.00 0.00 C ATOM 465 O ASP A 39 -2.989 -3.597 -3.155 1.00 0.00 O ATOM 466 CB ASP A 39 -3.611 -6.698 -3.329 1.00 0.00 C ATOM 467 CG ASP A 39 -4.603 -6.148 -2.288 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.521 -5.366 -2.607 1.00 0.00 O ATOM 469 OD2 ASP A 39 -4.575 -6.690 -1.156 1.00 0.00 O ATOM 0 H ASP A 39 -2.024 -7.360 -5.067 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.855 -5.213 -4.894 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.106 -7.491 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.776 -7.155 -2.799 1.00 0.00 H new ATOM 474 N CYS A 40 -1.003 -4.579 -3.470 1.00 0.00 N ATOM 475 CA CYS A 40 -0.176 -3.502 -2.918 1.00 0.00 C ATOM 476 C CYS A 40 0.591 -2.708 -3.983 1.00 0.00 C ATOM 477 O CYS A 40 1.210 -1.697 -3.663 1.00 0.00 O ATOM 478 CB CYS A 40 0.778 -4.056 -1.845 1.00 0.00 C ATOM 479 SG CYS A 40 -0.137 -4.475 -0.339 1.00 0.00 S ATOM 0 H CYS A 40 -0.453 -5.383 -3.774 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.861 -2.790 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.289 -4.941 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.547 -3.318 -1.617 1.00 0.00 H new ATOM 484 N THR A 41 0.581 -3.144 -5.237 1.00 0.00 N ATOM 485 CA THR A 41 1.415 -2.579 -6.277 1.00 0.00 C ATOM 486 C THR A 41 0.956 -1.164 -6.628 1.00 0.00 C ATOM 487 O THR A 41 1.804 -0.278 -6.711 1.00 0.00 O ATOM 488 CB THR A 41 1.355 -3.535 -7.468 1.00 0.00 C ATOM 489 OG1 THR A 41 2.037 -4.731 -7.140 1.00 0.00 O ATOM 490 CG2 THR A 41 1.937 -3.042 -8.777 1.00 0.00 C ATOM 0 H THR A 41 -0.014 -3.908 -5.558 1.00 0.00 H new ATOM 0 HA THR A 41 2.449 -2.477 -5.949 1.00 0.00 H new ATOM 0 HB THR A 41 0.286 -3.660 -7.642 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.798 -5.004 -6.230 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.830 -3.816 -9.537 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.407 -2.144 -9.096 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.993 -2.810 -8.641 1.00 0.00 H new ATOM 498 N ALA A 42 -0.347 -0.935 -6.832 1.00 0.00 N ATOM 499 CA ALA A 42 -0.854 0.366 -7.249 1.00 0.00 C ATOM 500 C ALA A 42 -0.573 1.426 -6.184 1.00 0.00 C ATOM 501 O ALA A 42 -0.222 2.558 -6.509 1.00 0.00 O ATOM 502 CB ALA A 42 -2.352 0.280 -7.538 1.00 0.00 C ATOM 0 H ALA A 42 -1.070 -1.644 -6.712 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.338 0.660 -8.163 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.719 1.258 -7.849 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.528 -0.443 -8.334 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.879 -0.036 -6.638 1.00 0.00 H new ATOM 508 N PHE A 43 -0.695 1.032 -4.915 1.00 0.00 N ATOM 509 CA PHE A 43 -0.275 1.802 -3.761 1.00 0.00 C ATOM 510 C PHE A 43 1.217 2.106 -3.892 1.00 0.00 C ATOM 511 O PHE A 43 1.578 3.265 -4.079 1.00 0.00 O ATOM 512 CB PHE A 43 -0.681 1.029 -2.494 1.00 0.00 C ATOM 513 CG PHE A 43 -0.261 1.597 -1.148 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.057 1.396 -0.714 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.183 2.214 -0.277 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.493 1.896 0.518 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.764 2.657 0.991 1.00 0.00 C ATOM 518 CZ PHE A 43 0.583 2.532 1.371 1.00 0.00 C ATOM 0 H PHE A 43 -1.105 0.133 -4.662 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.766 2.773 -3.693 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.767 0.936 -2.493 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.274 0.021 -2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.746 0.847 -1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.210 2.346 -0.583 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.528 1.792 0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.479 3.094 1.673 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.916 2.926 2.320 1.00 0.00 H new ATOM 528 N LEU A 44 2.105 1.108 -3.844 1.00 0.00 N ATOM 529 CA LEU A 44 3.538 1.377 -3.760 1.00 0.00 C ATOM 530 C LEU A 44 4.103 2.125 -4.971 1.00 0.00 C ATOM 531 O LEU A 44 5.054 2.895 -4.823 1.00 0.00 O ATOM 532 CB LEU A 44 4.310 0.074 -3.557 1.00 0.00 C ATOM 533 CG LEU A 44 3.965 -0.694 -2.273 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.660 -2.055 -2.349 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.302 0.096 -1.005 1.00 0.00 C ATOM 0 H LEU A 44 1.858 0.119 -3.862 1.00 0.00 H new ATOM 0 HA LEU A 44 3.667 2.036 -2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.125 -0.577 -4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.377 0.299 -3.552 1.00 0.00 H new ATOM 0 HG LEU A 44 2.888 -0.846 -2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.436 -2.629 -1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.303 -2.598 -3.224 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.737 -1.909 -2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.038 -0.494 -0.128 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.369 0.316 -0.986 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.739 1.029 -0.997 1.00 0.00 H new ATOM 547 N SER A 45 3.497 1.951 -6.145 1.00 0.00 N ATOM 548 CA SER A 45 3.754 2.712 -7.365 1.00 0.00 C ATOM 549 C SER A 45 3.730 4.218 -7.083 1.00 0.00 C ATOM 550 O SER A 45 4.561 4.972 -7.592 1.00 0.00 O ATOM 551 CB SER A 45 2.712 2.279 -8.408 1.00 0.00 C ATOM 552 OG SER A 45 2.986 2.754 -9.712 1.00 0.00 O ATOM 0 H SER A 45 2.778 1.240 -6.276 1.00 0.00 H new ATOM 0 HA SER A 45 4.751 2.506 -7.755 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.662 1.190 -8.430 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.730 2.637 -8.099 1.00 0.00 H new ATOM 0 HG SER A 45 2.289 2.443 -10.327 1.00 0.00 H new ATOM 558 N GLN A 46 2.804 4.645 -6.232 1.00 0.00 N ATOM 559 CA GLN A 46 2.626 6.023 -5.792 1.00 0.00 C ATOM 560 C GLN A 46 3.438 6.325 -4.523 1.00 0.00 C ATOM 561 O GLN A 46 4.112 7.356 -4.449 1.00 0.00 O ATOM 562 CB GLN A 46 1.122 6.280 -5.587 1.00 0.00 C ATOM 563 CG GLN A 46 0.376 6.086 -6.920 1.00 0.00 C ATOM 564 CD GLN A 46 -1.101 6.451 -6.877 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.552 7.266 -6.075 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.876 5.886 -7.789 1.00 0.00 N ATOM 0 H GLN A 46 2.126 4.010 -5.811 1.00 0.00 H new ATOM 0 HA GLN A 46 3.006 6.700 -6.557 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.726 5.598 -4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.964 7.292 -5.214 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.864 6.689 -7.686 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.471 5.044 -7.226 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.483 5.212 -8.446 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -2.867 6.125 -7.835 1.00 0.00 H new ATOM 575 N CYS A 47 3.373 5.457 -3.509 1.00 0.00 N ATOM 576 CA CYS A 47 3.928 5.712 -2.175 1.00 0.00 C ATOM 577 C CYS A 47 5.453 5.608 -2.107 1.00 0.00 C ATOM 578 O CYS A 47 6.047 6.092 -1.143 1.00 0.00 O ATOM 579 CB CYS A 47 3.300 4.753 -1.156 1.00 0.00 C ATOM 580 SG CYS A 47 1.500 4.645 -1.317 1.00 0.00 S ATOM 0 H CYS A 47 2.927 4.544 -3.592 1.00 0.00 H new ATOM 0 HA CYS A 47 3.679 6.746 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.732 3.760 -1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.552 5.084 -0.148 1.00 0.00 H new ATOM 585 N TYR A 48 6.073 4.991 -3.115 1.00 0.00 N ATOM 586 CA TYR A 48 7.517 4.860 -3.277 1.00 0.00 C ATOM 587 C TYR A 48 7.934 5.227 -4.692 1.00 0.00 C ATOM 588 O TYR A 48 8.902 5.956 -4.880 1.00 0.00 O ATOM 589 CB TYR A 48 7.983 3.448 -2.971 1.00 0.00 C ATOM 590 CG TYR A 48 8.008 3.178 -1.491 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.143 3.501 -0.724 1.00 0.00 C ATOM 592 CD2 TYR A 48 6.928 2.508 -0.907 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.232 3.068 0.608 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.055 2.006 0.394 1.00 0.00 C ATOM 595 CZ TYR A 48 8.200 2.287 1.164 1.00 0.00 C ATOM 596 OH TYR A 48 8.290 1.853 2.447 1.00 0.00 O ATOM 0 H TYR A 48 5.555 4.549 -3.875 1.00 0.00 H new ATOM 0 HA TYR A 48 7.984 5.545 -2.570 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.322 2.733 -3.460 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.980 3.296 -3.385 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.944 4.081 -1.159 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.006 2.379 -1.454 1.00 0.00 H new ATOM 0 HE1 TYR A 48 10.091 3.333 1.206 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.267 1.397 0.811 1.00 0.00 H new ATOM 0 HH TYR A 48 8.207 0.877 2.469 1.00 0.00 H new ATOM 606 N GLY A 49 7.254 4.652 -5.683 1.00 0.00 N ATOM 607 CA GLY A 49 7.748 4.561 -7.048 1.00 0.00 C ATOM 608 C GLY A 49 7.557 3.160 -7.623 1.00 0.00 C ATOM 609 O GLY A 49 7.647 3.002 -8.838 1.00 0.00 O ATOM 0 H GLY A 49 6.333 4.232 -5.554 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.226 5.286 -7.673 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.806 4.823 -7.071 1.00 0.00 H new ATOM 613 N GLY A 50 7.222 2.169 -6.787 1.00 0.00 N ATOM 614 CA GLY A 50 6.870 0.817 -7.198 1.00 0.00 C ATOM 615 C GLY A 50 8.086 0.055 -7.689 1.00 0.00 C ATOM 616 O GLY A 50 8.152 -0.278 -8.872 1.00 0.00 O ATOM 0 H GLY A 50 7.190 2.297 -5.776 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.420 0.286 -6.360 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.121 0.859 -7.989 1.00 0.00 H new ATOM 620 N CYS A 51 9.018 -0.223 -6.774 1.00 0.00 N ATOM 621 CA CYS A 51 10.385 -0.625 -7.066 1.00 0.00 C ATOM 622 C CYS A 51 11.014 0.453 -7.933 1.00 0.00 C ATOM 623 O CYS A 51 11.075 0.282 -9.169 1.00 0.00 O ATOM 624 CB CYS A 51 10.481 -2.028 -7.691 1.00 0.00 C ATOM 625 SG CYS A 51 10.203 -3.440 -6.596 1.00 0.00 S ATOM 626 OXT CYS A 51 11.507 1.433 -7.347 1.00 0.00 O ATOM 0 H CYS A 51 8.828 -0.171 -5.773 1.00 0.00 H new ATOM 0 HA CYS A 51 10.942 -0.714 -6.133 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.759 -2.085 -8.506 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.471 -2.134 -8.134 1.00 0.00 H new TER 631 CYS A 51