USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 271 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+ 162:sc= 0.804 (180deg=0.592) USER MOD Single : A 6 ASN : amide:sc= 0.182 K(o=0.18,f=-6.2!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.229 K(o=-0.23,f=-5!) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.39 F(o=-2.2,f=-1.4) USER MOD Single : A 13 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -54:sc= 1.21 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.496 K(o=-0.5,f=-1.5) USER MOD Single : A 34 THR OG1 : rot 110:sc= 0.297 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.66 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.786 4.371 2.562 1.00 0.00 N ATOM 2 CA GLY A 1 -6.720 5.396 2.764 1.00 0.00 C ATOM 3 C GLY A 1 -5.508 5.083 1.875 1.00 0.00 C ATOM 4 O GLY A 1 -5.463 4.069 1.202 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.454 4.403 3.359 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.294 4.568 1.676 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.354 3.426 2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.108 6.387 2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.417 5.415 3.811 1.00 0.00 H new ATOM 10 N PHE A 2 -4.523 5.956 1.878 1.00 0.00 N ATOM 11 CA PHE A 2 -3.290 5.741 1.047 1.00 0.00 C ATOM 12 C PHE A 2 -3.663 5.636 -0.444 1.00 0.00 C ATOM 13 O PHE A 2 -2.982 4.986 -1.220 1.00 0.00 O ATOM 14 CB PHE A 2 -2.578 4.457 1.500 1.00 0.00 C ATOM 15 CG PHE A 2 -2.444 4.451 3.008 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.631 5.397 3.644 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.136 3.500 3.767 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.510 5.392 5.039 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.016 3.496 5.162 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.203 4.441 5.798 1.00 0.00 C ATOM 0 H PHE A 2 -4.521 6.816 2.426 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.620 6.591 1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.141 3.583 1.172 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.593 4.394 1.038 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.097 6.131 3.058 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.762 2.769 3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.882 6.121 5.529 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.551 2.763 5.748 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.110 4.437 6.874 1.00 0.00 H new ATOM 30 N GLY A 3 -4.735 6.281 -0.848 1.00 0.00 N ATOM 31 CA GLY A 3 -5.162 6.236 -2.278 1.00 0.00 C ATOM 32 C GLY A 3 -5.714 4.847 -2.623 1.00 0.00 C ATOM 33 O GLY A 3 -5.339 4.258 -3.616 1.00 0.00 O ATOM 0 H GLY A 3 -5.334 6.840 -0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.924 6.994 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.317 6.470 -2.925 1.00 0.00 H new ATOM 37 N CYS A 4 -6.609 4.327 -1.818 1.00 0.00 N ATOM 38 CA CYS A 4 -7.196 2.980 -2.105 1.00 0.00 C ATOM 39 C CYS A 4 -8.613 3.154 -2.676 1.00 0.00 C ATOM 40 O CYS A 4 -9.238 4.175 -2.458 1.00 0.00 O ATOM 41 CB CYS A 4 -7.264 2.161 -0.813 1.00 0.00 C ATOM 42 SG CYS A 4 -5.665 1.368 -0.509 1.00 0.00 S ATOM 0 H CYS A 4 -6.959 4.778 -0.973 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.570 2.459 -2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.526 2.807 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.046 1.406 -0.890 1.00 0.00 H new ATOM 47 N PRO A 5 -9.085 2.149 -3.388 1.00 0.00 N ATOM 48 CA PRO A 5 -8.331 0.902 -3.657 1.00 0.00 C ATOM 49 C PRO A 5 -7.331 1.069 -4.823 1.00 0.00 C ATOM 50 O PRO A 5 -6.836 0.090 -5.354 1.00 0.00 O ATOM 51 CB PRO A 5 -9.431 -0.095 -4.036 1.00 0.00 C ATOM 52 CG PRO A 5 -10.638 0.742 -4.524 1.00 0.00 C ATOM 53 CD PRO A 5 -10.439 2.168 -3.979 1.00 0.00 C ATOM 0 HA PRO A 5 -7.728 0.591 -2.804 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.087 -0.772 -4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.707 -0.711 -3.180 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.690 0.748 -5.613 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.575 0.317 -4.163 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.516 2.911 -4.773 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.194 2.418 -3.234 1.00 0.00 H new ATOM 61 N ASN A 6 -7.034 2.288 -5.223 1.00 0.00 N ATOM 62 CA ASN A 6 -6.071 2.512 -6.349 1.00 0.00 C ATOM 63 C ASN A 6 -4.730 1.825 -6.041 1.00 0.00 C ATOM 64 O ASN A 6 -4.104 2.090 -5.028 1.00 0.00 O ATOM 65 CB ASN A 6 -5.846 4.017 -6.528 1.00 0.00 C ATOM 66 CG ASN A 6 -5.293 4.300 -7.925 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.152 4.002 -8.211 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.058 4.872 -8.814 1.00 0.00 N ATOM 0 H ASN A 6 -7.420 3.139 -4.814 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.484 2.089 -7.265 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.784 4.553 -6.384 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.151 4.382 -5.772 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.697 5.068 -9.748 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.017 5.123 -8.575 1.00 0.00 H new ATOM 75 N ASN A 7 -4.290 0.948 -6.913 1.00 0.00 N ATOM 76 CA ASN A 7 -2.992 0.238 -6.689 1.00 0.00 C ATOM 77 C ASN A 7 -1.824 1.193 -6.964 1.00 0.00 C ATOM 78 O ASN A 7 -0.778 1.087 -6.353 1.00 0.00 O ATOM 79 CB ASN A 7 -2.897 -0.973 -7.622 1.00 0.00 C ATOM 80 CG ASN A 7 -3.831 -2.080 -7.123 1.00 0.00 C ATOM 81 OD1 ASN A 7 -3.574 -2.696 -6.107 1.00 0.00 O ATOM 82 ND2 ASN A 7 -4.912 -2.361 -7.797 1.00 0.00 N ATOM 0 H ASN A 7 -4.777 0.694 -7.773 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.944 -0.100 -5.654 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.168 -0.685 -8.638 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.870 -1.338 -7.658 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.539 -3.096 -7.471 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.130 -1.845 -8.650 1.00 0.00 H new ATOM 89 N TYR A 8 -2.000 2.128 -7.870 1.00 0.00 N ATOM 90 CA TYR A 8 -0.908 3.101 -8.177 1.00 0.00 C ATOM 91 C TYR A 8 -0.669 3.984 -6.947 1.00 0.00 C ATOM 92 O TYR A 8 0.454 4.166 -6.515 1.00 0.00 O ATOM 93 CB TYR A 8 -1.318 3.972 -9.370 1.00 0.00 C ATOM 94 CG TYR A 8 -0.087 4.542 -10.034 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.627 3.774 -10.961 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.339 5.839 -9.723 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.767 4.303 -11.578 1.00 0.00 C ATOM 98 CE2 TYR A 8 1.480 6.367 -10.340 1.00 0.00 C ATOM 99 CZ TYR A 8 2.193 5.599 -11.267 1.00 0.00 C ATOM 100 OH TYR A 8 3.317 6.120 -11.875 1.00 0.00 O ATOM 0 H TYR A 8 -2.856 2.257 -8.410 1.00 0.00 H new ATOM 0 HA TYR A 8 0.008 2.565 -8.427 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.887 3.379 -10.086 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.969 4.780 -9.036 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.299 2.773 -11.200 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.212 6.432 -9.008 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.318 3.711 -12.294 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.810 7.367 -10.100 1.00 0.00 H new ATOM 0 HH TYR A 8 3.473 7.031 -11.548 1.00 0.00 H new ATOM 110 N GLN A 9 -1.727 4.517 -6.374 1.00 0.00 N ATOM 111 CA GLN A 9 -1.581 5.374 -5.159 1.00 0.00 C ATOM 112 C GLN A 9 -1.090 4.504 -3.998 1.00 0.00 C ATOM 113 O GLN A 9 -0.192 4.881 -3.266 1.00 0.00 O ATOM 114 CB GLN A 9 -2.933 5.993 -4.796 1.00 0.00 C ATOM 115 CG GLN A 9 -3.443 6.846 -5.960 1.00 0.00 C ATOM 116 CD GLN A 9 -4.797 7.458 -5.593 1.00 0.00 C ATOM 117 OE1 GLN A 9 -5.832 6.910 -5.915 1.00 0.00 O ATOM 118 NE2 GLN A 9 -4.837 8.580 -4.929 1.00 0.00 N ATOM 0 H GLN A 9 -2.685 4.392 -6.700 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.866 6.172 -5.356 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.653 5.207 -4.566 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.834 6.606 -3.900 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.726 7.635 -6.188 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.540 6.235 -6.857 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.970 9.043 -4.657 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.736 8.995 -4.682 1.00 0.00 H new ATOM 127 N CYS A 10 -1.668 3.335 -3.842 1.00 0.00 N ATOM 128 CA CYS A 10 -1.239 2.411 -2.748 1.00 0.00 C ATOM 129 C CYS A 10 0.242 2.071 -2.930 1.00 0.00 C ATOM 130 O CYS A 10 1.004 2.052 -1.980 1.00 0.00 O ATOM 131 CB CYS A 10 -2.063 1.124 -2.814 1.00 0.00 C ATOM 132 SG CYS A 10 -1.823 0.172 -1.293 1.00 0.00 S ATOM 0 H CYS A 10 -2.423 2.982 -4.430 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.392 2.892 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.119 1.362 -2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.762 0.531 -3.678 1.00 0.00 H new ATOM 137 N HIS A 11 0.649 1.812 -4.154 1.00 0.00 N ATOM 138 CA HIS A 11 2.079 1.480 -4.432 1.00 0.00 C ATOM 139 C HIS A 11 2.968 2.651 -3.998 1.00 0.00 C ATOM 140 O HIS A 11 4.016 2.452 -3.414 1.00 0.00 O ATOM 141 CB HIS A 11 2.264 1.222 -5.932 1.00 0.00 C ATOM 142 CG HIS A 11 3.626 0.631 -6.179 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.788 1.176 -6.666 1.00 0.00 N flip ATOM 144 CD2 HIS A 11 3.913 -0.698 -5.914 1.00 0.00 C flip ATOM 145 CE1 HIS A 11 5.781 0.203 -6.703 1.00 0.00 C flip ATOM 146 NE2 HIS A 11 5.202 -0.907 -6.238 1.00 0.00 N flip ATOM 0 H HIS A 11 0.044 1.818 -4.975 1.00 0.00 H new ATOM 0 HA HIS A 11 2.359 0.586 -3.875 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.491 0.543 -6.292 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.154 2.153 -6.488 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.227 -1.433 -5.519 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.802 0.320 -7.036 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.679 -1.803 -6.140 1.00 0.00 H new ATOM 154 N ARG A 12 2.549 3.866 -4.270 1.00 0.00 N ATOM 155 CA ARG A 12 3.355 5.059 -3.865 1.00 0.00 C ATOM 156 C ARG A 12 3.515 5.067 -2.338 1.00 0.00 C ATOM 157 O ARG A 12 4.589 5.322 -1.822 1.00 0.00 O ATOM 158 CB ARG A 12 2.635 6.336 -4.316 1.00 0.00 C ATOM 159 CG ARG A 12 3.646 7.479 -4.453 1.00 0.00 C ATOM 160 CD ARG A 12 3.753 8.232 -3.125 1.00 0.00 C ATOM 161 NE ARG A 12 4.243 9.617 -3.377 1.00 0.00 N ATOM 162 CZ ARG A 12 5.434 9.973 -2.975 1.00 0.00 C ATOM 163 NH1 ARG A 12 5.595 10.480 -1.781 1.00 0.00 N ATOM 164 NH2 ARG A 12 6.461 9.827 -3.772 1.00 0.00 N ATOM 0 H ARG A 12 1.679 4.081 -4.757 1.00 0.00 H new ATOM 0 HA ARG A 12 4.339 5.015 -4.333 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.134 6.165 -5.269 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.864 6.604 -3.594 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.621 7.083 -4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.335 8.160 -5.245 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.781 8.263 -2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.434 7.710 -2.453 1.00 0.00 H new ATOM 0 HE ARG A 12 3.648 10.287 -3.864 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.791 10.597 -1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.524 10.758 -1.466 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.331 9.436 -4.705 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.392 10.104 -3.460 1.00 0.00 H new ATOM 178 N HIS A 13 2.453 4.779 -1.619 1.00 0.00 N ATOM 179 CA HIS A 13 2.525 4.753 -0.126 1.00 0.00 C ATOM 180 C HIS A 13 3.444 3.607 0.324 1.00 0.00 C ATOM 181 O HIS A 13 4.289 3.783 1.183 1.00 0.00 O ATOM 182 CB HIS A 13 1.115 4.543 0.448 1.00 0.00 C ATOM 183 CG HIS A 13 1.195 4.339 1.937 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.724 5.297 2.788 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.823 3.289 2.740 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.658 4.807 4.040 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.117 3.587 4.067 1.00 0.00 N ATOM 0 H HIS A 13 1.536 4.560 -2.008 1.00 0.00 H new ATOM 0 HA HIS A 13 2.927 5.699 0.237 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.489 5.406 0.223 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.646 3.678 -0.022 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.371 2.371 2.394 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.001 5.337 4.916 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.954 2.999 4.885 1.00 0.00 H new ATOM 195 N CYS A 14 3.285 2.438 -0.250 1.00 0.00 N ATOM 196 CA CYS A 14 4.150 1.282 0.139 1.00 0.00 C ATOM 197 C CYS A 14 5.601 1.556 -0.279 1.00 0.00 C ATOM 198 O CYS A 14 6.532 1.170 0.405 1.00 0.00 O ATOM 199 CB CYS A 14 3.652 0.009 -0.551 1.00 0.00 C ATOM 200 SG CYS A 14 2.118 -0.544 0.237 1.00 0.00 S ATOM 0 H CYS A 14 2.593 2.236 -0.971 1.00 0.00 H new ATOM 0 HA CYS A 14 4.104 1.150 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.481 0.200 -1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.409 -0.773 -0.486 1.00 0.00 H new ATOM 205 N LYS A 15 5.796 2.222 -1.397 1.00 0.00 N ATOM 206 CA LYS A 15 7.181 2.529 -1.871 1.00 0.00 C ATOM 207 C LYS A 15 7.865 3.500 -0.901 1.00 0.00 C ATOM 208 O LYS A 15 9.041 3.359 -0.612 1.00 0.00 O ATOM 209 CB LYS A 15 7.121 3.159 -3.266 1.00 0.00 C ATOM 210 CG LYS A 15 7.087 2.054 -4.326 1.00 0.00 C ATOM 211 CD LYS A 15 8.004 2.430 -5.495 1.00 0.00 C ATOM 212 CE LYS A 15 9.019 1.307 -5.735 1.00 0.00 C ATOM 213 NZ LYS A 15 10.395 1.882 -5.816 1.00 0.00 N ATOM 0 H LYS A 15 5.050 2.566 -2.001 1.00 0.00 H new ATOM 0 HA LYS A 15 7.754 1.603 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.236 3.789 -3.354 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.987 3.802 -3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.408 1.108 -3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.067 1.911 -4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.412 2.597 -6.395 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.524 3.363 -5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.966 0.577 -4.927 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.780 0.779 -6.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.081 1.118 -5.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.441 2.562 -6.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.622 2.367 -4.924 1.00 0.00 H new ATOM 227 N SER A 16 7.146 4.481 -0.396 1.00 0.00 N ATOM 228 CA SER A 16 7.765 5.453 0.560 1.00 0.00 C ATOM 229 C SER A 16 8.198 4.714 1.837 1.00 0.00 C ATOM 230 O SER A 16 9.143 5.108 2.497 1.00 0.00 O ATOM 231 CB SER A 16 6.760 6.562 0.904 1.00 0.00 C ATOM 232 OG SER A 16 5.685 6.027 1.667 1.00 0.00 O ATOM 0 H SER A 16 6.162 4.647 -0.606 1.00 0.00 H new ATOM 0 HA SER A 16 8.641 5.907 0.097 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.257 7.353 1.466 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.377 7.014 -0.011 1.00 0.00 H new ATOM 0 HG SER A 16 5.286 5.273 1.185 1.00 0.00 H new ATOM 238 N ILE A 17 7.523 3.635 2.177 1.00 0.00 N ATOM 239 CA ILE A 17 7.899 2.854 3.395 1.00 0.00 C ATOM 240 C ILE A 17 9.105 1.960 3.058 1.00 0.00 C ATOM 241 O ILE A 17 9.098 1.274 2.051 1.00 0.00 O ATOM 242 CB ILE A 17 6.719 1.976 3.836 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.495 2.855 4.113 1.00 0.00 C ATOM 244 CG2 ILE A 17 7.092 1.216 5.112 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.219 2.052 3.849 1.00 0.00 C ATOM 0 H ILE A 17 6.726 3.265 1.658 1.00 0.00 H new ATOM 0 HA ILE A 17 8.155 3.538 4.204 1.00 0.00 H new ATOM 0 HB ILE A 17 6.486 1.267 3.042 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.511 3.204 5.146 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.518 3.740 3.477 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.253 0.594 5.423 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.960 0.585 4.919 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.329 1.927 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.348 2.677 4.046 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.203 1.725 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.196 1.181 4.503 1.00 0.00 H new ATOM 257 N PRO A 18 10.106 1.999 3.910 1.00 0.00 N ATOM 258 CA PRO A 18 11.339 1.205 3.730 1.00 0.00 C ATOM 259 C PRO A 18 11.107 -0.267 4.106 1.00 0.00 C ATOM 260 O PRO A 18 10.325 -0.581 4.988 1.00 0.00 O ATOM 261 CB PRO A 18 12.336 1.867 4.687 1.00 0.00 C ATOM 262 CG PRO A 18 11.494 2.610 5.750 1.00 0.00 C ATOM 263 CD PRO A 18 10.101 2.833 5.132 1.00 0.00 C ATOM 0 HA PRO A 18 11.688 1.193 2.697 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.980 1.122 5.153 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.986 2.560 4.152 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.422 2.024 6.666 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.957 3.561 6.015 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.309 2.531 5.817 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.934 3.884 4.896 1.00 0.00 H new ATOM 271 N GLY A 19 11.789 -1.167 3.436 1.00 0.00 N ATOM 272 CA GLY A 19 11.627 -2.623 3.735 1.00 0.00 C ATOM 273 C GLY A 19 10.512 -3.234 2.870 1.00 0.00 C ATOM 274 O GLY A 19 10.294 -4.432 2.899 1.00 0.00 O ATOM 0 H GLY A 19 12.453 -0.953 2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.566 -3.144 3.549 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.391 -2.759 4.790 1.00 0.00 H new ATOM 278 N ARG A 20 9.801 -2.430 2.106 1.00 0.00 N ATOM 279 CA ARG A 20 8.702 -2.975 1.248 1.00 0.00 C ATOM 280 C ARG A 20 8.987 -2.640 -0.220 1.00 0.00 C ATOM 281 O ARG A 20 9.511 -1.587 -0.534 1.00 0.00 O ATOM 282 CB ARG A 20 7.353 -2.356 1.645 1.00 0.00 C ATOM 283 CG ARG A 20 7.275 -2.158 3.164 1.00 0.00 C ATOM 284 CD ARG A 20 6.703 -3.417 3.820 1.00 0.00 C ATOM 285 NE ARG A 20 6.092 -3.055 5.132 1.00 0.00 N ATOM 286 CZ ARG A 20 4.836 -3.324 5.369 1.00 0.00 C ATOM 287 NH1 ARG A 20 4.468 -4.555 5.607 1.00 0.00 N ATOM 288 NH2 ARG A 20 3.952 -2.361 5.368 1.00 0.00 N ATOM 0 H ARG A 20 9.937 -1.421 2.042 1.00 0.00 H new ATOM 0 HA ARG A 20 8.656 -4.055 1.387 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.224 -1.398 1.141 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.539 -3.002 1.315 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.267 -1.946 3.564 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.647 -1.298 3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.955 -3.872 3.170 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.491 -4.156 3.964 1.00 0.00 H new ATOM 0 HE ARG A 20 6.657 -2.596 5.846 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.161 -5.303 5.607 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.488 -4.767 5.792 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.243 -1.401 5.182 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.971 -2.569 5.553 1.00 0.00 H new ATOM 302 N CYS A 21 8.635 -3.524 -1.120 1.00 0.00 N ATOM 303 CA CYS A 21 8.873 -3.259 -2.575 1.00 0.00 C ATOM 304 C CYS A 21 7.579 -2.754 -3.223 1.00 0.00 C ATOM 305 O CYS A 21 7.583 -1.778 -3.952 1.00 0.00 O ATOM 306 CB CYS A 21 9.327 -4.545 -3.270 1.00 0.00 C ATOM 307 SG CYS A 21 11.005 -4.317 -3.908 1.00 0.00 S ATOM 0 H CYS A 21 8.193 -4.419 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 21 9.651 -2.502 -2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.302 -5.379 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.646 -4.792 -4.084 1.00 0.00 H new ATOM 312 N GLY A 22 6.476 -3.411 -2.958 1.00 0.00 N ATOM 313 CA GLY A 22 5.175 -2.979 -3.550 1.00 0.00 C ATOM 314 C GLY A 22 4.053 -3.154 -2.522 1.00 0.00 C ATOM 315 O GLY A 22 4.298 -3.466 -1.368 1.00 0.00 O ATOM 0 H GLY A 22 6.423 -4.231 -2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.235 -1.936 -3.862 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.958 -3.567 -4.442 1.00 0.00 H new ATOM 319 N GLY A 23 2.825 -2.956 -2.933 1.00 0.00 N ATOM 320 CA GLY A 23 1.680 -3.111 -1.984 1.00 0.00 C ATOM 321 C GLY A 23 0.347 -3.101 -2.738 1.00 0.00 C ATOM 322 O GLY A 23 0.278 -2.760 -3.907 1.00 0.00 O ATOM 0 H GLY A 23 2.566 -2.694 -3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.784 -4.044 -1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.696 -2.303 -1.252 1.00 0.00 H new ATOM 326 N TYR A 24 -0.714 -3.475 -2.062 1.00 0.00 N ATOM 327 CA TYR A 24 -2.064 -3.501 -2.703 1.00 0.00 C ATOM 328 C TYR A 24 -3.134 -3.099 -1.675 1.00 0.00 C ATOM 329 O TYR A 24 -2.911 -3.151 -0.477 1.00 0.00 O ATOM 330 CB TYR A 24 -2.355 -4.919 -3.220 1.00 0.00 C ATOM 331 CG TYR A 24 -2.492 -5.877 -2.055 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.353 -6.459 -1.487 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.761 -6.179 -1.544 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.483 -7.343 -0.408 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.890 -7.061 -0.467 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.751 -7.643 0.102 1.00 0.00 C ATOM 337 OH TYR A 24 -2.879 -8.513 1.165 1.00 0.00 O ATOM 0 H TYR A 24 -0.700 -3.766 -1.084 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.084 -2.797 -3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.271 -4.919 -3.811 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.551 -5.247 -3.879 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.374 -6.227 -1.880 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.640 -5.730 -1.982 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.604 -7.793 0.030 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.869 -7.293 -0.074 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.826 -8.611 1.395 1.00 0.00 H new ATOM 347 N CYS A 25 -4.298 -2.713 -2.138 1.00 0.00 N ATOM 348 CA CYS A 25 -5.393 -2.318 -1.201 1.00 0.00 C ATOM 349 C CYS A 25 -6.225 -3.557 -0.848 1.00 0.00 C ATOM 350 O CYS A 25 -6.747 -4.230 -1.723 1.00 0.00 O ATOM 351 CB CYS A 25 -6.291 -1.270 -1.863 1.00 0.00 C ATOM 352 SG CYS A 25 -5.340 0.243 -2.155 1.00 0.00 S ATOM 0 H CYS A 25 -4.536 -2.655 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.960 -1.895 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.682 -1.654 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.149 -1.056 -1.225 1.00 0.00 H new ATOM 357 N GLY A 26 -6.348 -3.866 0.421 1.00 0.00 N ATOM 358 CA GLY A 26 -7.139 -5.067 0.833 1.00 0.00 C ATOM 359 C GLY A 26 -7.161 -5.181 2.361 1.00 0.00 C ATOM 360 O GLY A 26 -6.154 -4.990 3.020 1.00 0.00 O ATOM 0 H GLY A 26 -5.934 -3.337 1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.157 -4.991 0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.702 -5.967 0.399 1.00 0.00 H new ATOM 364 N GLY A 27 -8.304 -5.496 2.924 1.00 0.00 N ATOM 365 CA GLY A 27 -8.410 -5.631 4.409 1.00 0.00 C ATOM 366 C GLY A 27 -9.632 -4.859 4.908 1.00 0.00 C ATOM 367 O GLY A 27 -10.735 -5.377 4.932 1.00 0.00 O ATOM 0 H GLY A 27 -9.171 -5.666 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.494 -6.682 4.684 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.507 -5.249 4.884 1.00 0.00 H new ATOM 371 N TRP A 28 -9.441 -3.624 5.304 1.00 0.00 N ATOM 372 CA TRP A 28 -10.582 -2.800 5.805 1.00 0.00 C ATOM 373 C TRP A 28 -11.332 -2.198 4.611 1.00 0.00 C ATOM 374 O TRP A 28 -10.983 -1.140 4.115 1.00 0.00 O ATOM 375 CB TRP A 28 -10.046 -1.681 6.707 1.00 0.00 C ATOM 376 CG TRP A 28 -11.185 -0.957 7.359 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.867 -1.396 8.442 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.779 0.322 6.993 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.837 -0.465 8.766 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.822 0.612 7.903 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.516 1.252 5.971 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.577 1.782 7.805 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.273 2.430 5.869 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.300 2.695 6.784 1.00 0.00 C ATOM 0 H TRP A 28 -8.538 -3.150 5.301 1.00 0.00 H new ATOM 0 HA TRP A 28 -11.265 -3.425 6.381 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.388 -2.100 7.468 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.450 -0.983 6.119 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.684 -2.322 8.967 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.485 -0.562 9.548 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.726 1.059 5.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.369 1.980 8.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.062 3.137 5.080 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.877 3.604 6.700 1.00 0.00 H new ATOM 395 N HIS A 29 -12.360 -2.876 4.148 1.00 0.00 N ATOM 396 CA HIS A 29 -13.155 -2.373 2.983 1.00 0.00 C ATOM 397 C HIS A 29 -12.223 -2.144 1.783 1.00 0.00 C ATOM 398 O HIS A 29 -12.450 -1.267 0.965 1.00 0.00 O ATOM 399 CB HIS A 29 -13.844 -1.056 3.372 1.00 0.00 C ATOM 400 CG HIS A 29 -14.626 -1.252 4.643 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.815 -0.229 5.556 1.00 0.00 N ATOM 402 CD2 HIS A 29 -15.252 -2.352 5.176 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.528 -0.729 6.583 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.821 -2.019 6.401 1.00 0.00 N ATOM 0 H HIS A 29 -12.683 -3.764 4.533 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.911 -3.109 2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.100 -0.271 3.508 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.508 -0.731 2.571 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.476 0.729 5.467 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -15.296 -3.327 4.714 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.827 -0.156 7.449 1.00 0.00 H new ATOM 412 N ARG A 30 -11.168 -2.927 1.684 1.00 0.00 N ATOM 413 CA ARG A 30 -10.191 -2.770 0.562 1.00 0.00 C ATOM 414 C ARG A 30 -9.644 -1.331 0.549 1.00 0.00 C ATOM 415 O ARG A 30 -9.320 -0.782 -0.491 1.00 0.00 O ATOM 416 CB ARG A 30 -10.875 -3.101 -0.771 1.00 0.00 C ATOM 417 CG ARG A 30 -9.819 -3.152 -1.877 1.00 0.00 C ATOM 418 CD ARG A 30 -10.202 -4.203 -2.917 1.00 0.00 C ATOM 419 NE ARG A 30 -8.959 -4.791 -3.494 1.00 0.00 N ATOM 420 CZ ARG A 30 -8.972 -5.292 -4.699 1.00 0.00 C ATOM 421 NH1 ARG A 30 -9.065 -4.500 -5.736 1.00 0.00 N ATOM 422 NH2 ARG A 30 -8.895 -6.586 -4.867 1.00 0.00 N ATOM 0 H ARG A 30 -10.944 -3.674 2.342 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.358 -3.458 0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.392 -4.058 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.628 -2.348 -1.004 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.730 -2.175 -2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.845 -3.389 -1.450 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.809 -4.983 -2.458 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.805 -3.751 -3.704 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.098 -4.802 -2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.127 -3.491 -5.603 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.075 -4.892 -6.678 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.825 -7.202 -4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.905 -6.980 -5.808 1.00 0.00 H new ATOM 436 N LEU A 31 -9.536 -0.721 1.706 1.00 0.00 N ATOM 437 CA LEU A 31 -9.011 0.675 1.787 1.00 0.00 C ATOM 438 C LEU A 31 -7.646 0.687 2.495 1.00 0.00 C ATOM 439 O LEU A 31 -6.897 1.640 2.383 1.00 0.00 O ATOM 440 CB LEU A 31 -10.005 1.547 2.562 1.00 0.00 C ATOM 441 CG LEU A 31 -11.272 1.745 1.722 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.416 2.214 2.622 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.013 2.797 0.639 1.00 0.00 C ATOM 0 H LEU A 31 -9.791 -1.135 2.602 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.887 1.071 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.255 1.075 3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.555 2.512 2.794 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.543 0.799 1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.316 2.354 2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.605 1.465 3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.144 3.158 3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.915 2.936 0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.739 3.742 1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.200 2.463 -0.006 1.00 0.00 H new ATOM 455 N ARG A 32 -7.311 -0.366 3.216 1.00 0.00 N ATOM 456 CA ARG A 32 -5.993 -0.418 3.916 1.00 0.00 C ATOM 457 C ARG A 32 -4.912 -0.852 2.920 1.00 0.00 C ATOM 458 O ARG A 32 -5.126 -1.736 2.109 1.00 0.00 O ATOM 459 CB ARG A 32 -6.064 -1.421 5.072 1.00 0.00 C ATOM 460 CG ARG A 32 -5.125 -0.976 6.197 1.00 0.00 C ATOM 461 CD ARG A 32 -4.958 -2.114 7.208 1.00 0.00 C ATOM 462 NE ARG A 32 -3.519 -2.492 7.299 1.00 0.00 N ATOM 463 CZ ARG A 32 -3.044 -3.444 6.541 1.00 0.00 C ATOM 464 NH1 ARG A 32 -3.234 -4.696 6.866 1.00 0.00 N ATOM 465 NH2 ARG A 32 -2.378 -3.145 5.462 1.00 0.00 N ATOM 0 H ARG A 32 -7.900 -1.189 3.345 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.749 0.567 4.313 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.086 -1.491 5.444 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.784 -2.415 4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.155 -0.697 5.785 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.528 -0.092 6.692 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.326 -1.803 8.186 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.553 -2.975 6.903 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.905 -2.007 7.953 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.754 -4.930 7.712 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.863 -5.439 6.274 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.228 -2.168 5.210 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.007 -3.888 4.870 1.00 0.00 H new ATOM 479 N CYS A 33 -3.757 -0.231 2.971 1.00 0.00 N ATOM 480 CA CYS A 33 -2.657 -0.590 2.022 1.00 0.00 C ATOM 481 C CYS A 33 -1.743 -1.651 2.644 1.00 0.00 C ATOM 482 O CYS A 33 -1.066 -1.405 3.630 1.00 0.00 O ATOM 483 CB CYS A 33 -1.836 0.661 1.690 1.00 0.00 C ATOM 484 SG CYS A 33 -2.469 1.407 0.169 1.00 0.00 S ATOM 0 H CYS A 33 -3.529 0.512 3.632 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.097 -0.993 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.894 1.376 2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.785 0.399 1.570 1.00 0.00 H new ATOM 489 N THR A 34 -1.718 -2.829 2.066 1.00 0.00 N ATOM 490 CA THR A 34 -0.852 -3.922 2.599 1.00 0.00 C ATOM 491 C THR A 34 0.415 -4.025 1.741 1.00 0.00 C ATOM 492 O THR A 34 0.366 -4.404 0.581 1.00 0.00 O ATOM 493 CB THR A 34 -1.628 -5.246 2.559 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.783 -5.141 3.384 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.738 -6.382 3.070 1.00 0.00 C ATOM 0 H THR A 34 -2.265 -3.079 1.242 1.00 0.00 H new ATOM 0 HA THR A 34 -0.568 -3.706 3.629 1.00 0.00 H new ATOM 0 HB THR A 34 -1.929 -5.458 1.533 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.586 -5.130 2.823 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.292 -7.320 3.040 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.147 -6.463 2.439 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.434 -6.173 4.096 1.00 0.00 H new ATOM 503 N CYS A 35 1.552 -3.684 2.307 1.00 0.00 N ATOM 504 CA CYS A 35 2.836 -3.751 1.540 1.00 0.00 C ATOM 505 C CYS A 35 3.588 -5.037 1.904 1.00 0.00 C ATOM 506 O CYS A 35 3.586 -5.468 3.044 1.00 0.00 O ATOM 507 CB CYS A 35 3.712 -2.536 1.879 1.00 0.00 C ATOM 508 SG CYS A 35 2.673 -1.069 2.108 1.00 0.00 S ATOM 0 H CYS A 35 1.644 -3.361 3.270 1.00 0.00 H new ATOM 0 HA CYS A 35 2.613 -3.748 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.285 -2.732 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.431 -2.361 1.079 1.00 0.00 H new ATOM 513 N TYR A 36 4.239 -5.647 0.942 1.00 0.00 N ATOM 514 CA TYR A 36 4.999 -6.910 1.223 1.00 0.00 C ATOM 515 C TYR A 36 6.503 -6.615 1.287 1.00 0.00 C ATOM 516 O TYR A 36 6.975 -5.606 0.790 1.00 0.00 O ATOM 517 CB TYR A 36 4.724 -7.969 0.138 1.00 0.00 C ATOM 518 CG TYR A 36 4.497 -7.318 -1.211 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.585 -7.041 -2.047 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.198 -6.996 -1.622 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.374 -6.441 -3.294 1.00 0.00 C ATOM 522 CE2 TYR A 36 2.987 -6.396 -2.869 1.00 0.00 C ATOM 523 CZ TYR A 36 4.074 -6.119 -3.704 1.00 0.00 C ATOM 524 OH TYR A 36 3.866 -5.524 -4.932 1.00 0.00 O ATOM 0 H TYR A 36 4.278 -5.326 -0.025 1.00 0.00 H new ATOM 0 HA TYR A 36 4.665 -7.302 2.184 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.566 -8.658 0.076 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.849 -8.558 0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.587 -7.290 -1.730 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.359 -7.211 -0.977 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.213 -6.227 -3.939 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.985 -6.147 -3.186 1.00 0.00 H new ATOM 0 HH TYR A 36 2.907 -5.368 -5.062 1.00 0.00 H new ATOM 534 N ARG A 37 7.257 -7.493 1.905 1.00 0.00 N ATOM 535 CA ARG A 37 8.735 -7.286 2.022 1.00 0.00 C ATOM 536 C ARG A 37 9.414 -7.594 0.681 1.00 0.00 C ATOM 537 O ARG A 37 8.980 -8.456 -0.063 1.00 0.00 O ATOM 538 CB ARG A 37 9.296 -8.219 3.102 1.00 0.00 C ATOM 539 CG ARG A 37 8.690 -7.859 4.463 1.00 0.00 C ATOM 540 CD ARG A 37 9.780 -7.289 5.374 1.00 0.00 C ATOM 541 NE ARG A 37 9.182 -6.898 6.685 1.00 0.00 N ATOM 542 CZ ARG A 37 8.522 -5.774 6.800 1.00 0.00 C ATOM 543 NH1 ARG A 37 9.082 -4.645 6.447 1.00 0.00 N ATOM 544 NH2 ARG A 37 7.304 -5.781 7.275 1.00 0.00 N ATOM 0 H ARG A 37 6.909 -8.350 2.336 1.00 0.00 H new ATOM 0 HA ARG A 37 8.931 -6.249 2.293 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.068 -9.256 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.382 -8.132 3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.890 -7.130 4.335 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.245 -8.743 4.920 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.565 -8.030 5.527 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.246 -6.424 4.903 1.00 0.00 H new ATOM 0 HE ARG A 37 9.288 -7.510 7.494 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.034 -4.640 6.082 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.566 -3.770 6.537 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.871 -6.661 7.555 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.787 -4.906 7.366 1.00 0.00 H new ATOM 558 N CYS A 38 10.482 -6.895 0.376 1.00 0.00 N ATOM 559 CA CYS A 38 11.204 -7.136 -0.911 1.00 0.00 C ATOM 560 C CYS A 38 12.321 -8.163 -0.692 1.00 0.00 C ATOM 561 O CYS A 38 13.181 -7.984 0.154 1.00 0.00 O ATOM 562 CB CYS A 38 11.811 -5.826 -1.418 1.00 0.00 C ATOM 563 SG CYS A 38 12.017 -5.919 -3.214 1.00 0.00 S ATOM 0 H CYS A 38 10.884 -6.166 0.966 1.00 0.00 H new ATOM 0 HA CYS A 38 10.499 -7.517 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.165 -4.988 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.774 -5.648 -0.939 1.00 0.00 H new ATOM 568 N GLY A 39 12.312 -9.232 -1.452 1.00 0.00 N ATOM 569 CA GLY A 39 13.366 -10.280 -1.305 1.00 0.00 C ATOM 570 C GLY A 39 14.526 -9.978 -2.258 1.00 0.00 C ATOM 571 O GLY A 39 15.376 -9.183 -1.893 1.00 0.00 O ATOM 572 OXT GLY A 39 14.542 -10.546 -3.338 1.00 0.00 O ATOM 0 H GLY A 39 11.615 -9.423 -2.172 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.725 -10.308 -0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.949 -11.263 -1.524 1.00 0.00 H new TER 576 GLY A 39