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+ 171:sc= 1.22 (180deg=1.1) USER MOD Single : A 6 ASN : amide:sc= 0.368 K(o=0.37,f=-5.2!) USER MOD Single : A 7 ASN : amide:sc= -0.0161 K(o=-0.016,f=-0.98) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-3.9!) USER MOD Single : A 13 HIS : no HD1:sc= -3.39! C(o=-3.4!,f=-5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 24:sc= 0.912 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.382 K(o=-0.38,f=-1.4) USER MOD Single : A 34 THR OG1 : rot 102:sc= 0.289 USER MOD Single : A 36 TYR OH : rot 0:sc= -0.473 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.847 4.503 2.213 1.00 0.00 N ATOM 2 CA GLY A 1 -6.765 5.485 2.519 1.00 0.00 C ATOM 3 C GLY A 1 -5.521 5.184 1.673 1.00 0.00 C ATOM 4 O GLY A 1 -5.443 4.168 1.003 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.624 4.619 2.894 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.203 4.668 1.250 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.468 3.537 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.115 6.497 2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.513 5.441 3.578 1.00 0.00 H new ATOM 10 N PHE A 2 -4.546 6.066 1.710 1.00 0.00 N ATOM 11 CA PHE A 2 -3.281 5.865 0.922 1.00 0.00 C ATOM 12 C PHE A 2 -3.602 5.759 -0.580 1.00 0.00 C ATOM 13 O PHE A 2 -2.910 5.085 -1.328 1.00 0.00 O ATOM 14 CB PHE A 2 -2.574 4.586 1.398 1.00 0.00 C ATOM 15 CG PHE A 2 -2.507 4.564 2.908 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.742 5.517 3.592 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.215 3.591 3.624 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.685 5.497 4.990 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.157 3.570 5.022 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.392 4.523 5.706 1.00 0.00 C ATOM 0 H PHE A 2 -4.572 6.926 2.258 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.624 6.720 1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.110 3.708 1.037 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.568 4.540 0.980 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.196 6.268 3.040 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.806 2.856 3.097 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.096 6.233 5.517 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.702 2.819 5.574 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.347 4.507 6.785 1.00 0.00 H new ATOM 30 N GLY A 3 -4.645 6.425 -1.025 1.00 0.00 N ATOM 31 CA GLY A 3 -5.021 6.377 -2.468 1.00 0.00 C ATOM 32 C GLY A 3 -5.613 5.004 -2.810 1.00 0.00 C ATOM 33 O GLY A 3 -5.237 4.388 -3.787 1.00 0.00 O ATOM 0 H GLY A 3 -5.252 7.002 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.746 7.160 -2.690 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.145 6.569 -3.087 1.00 0.00 H new ATOM 37 N CYS A 4 -6.543 4.526 -2.014 1.00 0.00 N ATOM 38 CA CYS A 4 -7.171 3.196 -2.294 1.00 0.00 C ATOM 39 C CYS A 4 -8.576 3.409 -2.878 1.00 0.00 C ATOM 40 O CYS A 4 -9.182 4.443 -2.656 1.00 0.00 O ATOM 41 CB CYS A 4 -7.277 2.392 -0.993 1.00 0.00 C ATOM 42 SG CYS A 4 -5.730 1.496 -0.702 1.00 0.00 S ATOM 0 H CYS A 4 -6.893 5.001 -1.182 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.556 2.648 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.484 3.060 -0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.109 1.690 -1.054 1.00 0.00 H new ATOM 47 N PRO A 5 -9.062 2.423 -3.606 1.00 0.00 N ATOM 48 CA PRO A 5 -8.331 1.163 -3.879 1.00 0.00 C ATOM 49 C PRO A 5 -7.328 1.311 -5.044 1.00 0.00 C ATOM 50 O PRO A 5 -6.882 0.322 -5.600 1.00 0.00 O ATOM 51 CB PRO A 5 -9.449 0.190 -4.266 1.00 0.00 C ATOM 52 CG PRO A 5 -10.637 1.052 -4.755 1.00 0.00 C ATOM 53 CD PRO A 5 -10.410 2.474 -4.209 1.00 0.00 C ATOM 0 HA PRO A 5 -7.736 0.840 -3.025 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.116 -0.491 -5.050 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.741 -0.424 -3.414 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.687 1.059 -5.844 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.583 0.646 -4.395 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.462 3.218 -5.004 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.166 2.742 -3.471 1.00 0.00 H new ATOM 61 N ASN A 6 -6.970 2.524 -5.418 1.00 0.00 N ATOM 62 CA ASN A 6 -5.999 2.721 -6.544 1.00 0.00 C ATOM 63 C ASN A 6 -4.708 1.937 -6.264 1.00 0.00 C ATOM 64 O ASN A 6 -4.097 2.077 -5.219 1.00 0.00 O ATOM 65 CB ASN A 6 -5.673 4.211 -6.686 1.00 0.00 C ATOM 66 CG ASN A 6 -5.094 4.483 -8.077 1.00 0.00 C ATOM 67 OD1 ASN A 6 -3.982 4.092 -8.372 1.00 0.00 O ATOM 68 ND2 ASN A 6 -5.805 5.143 -8.949 1.00 0.00 N ATOM 0 H ASN A 6 -7.311 3.385 -4.989 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.446 2.357 -7.469 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.573 4.806 -6.534 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.959 4.511 -5.919 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.427 5.331 -9.878 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.739 5.472 -8.702 1.00 0.00 H new ATOM 75 N ASN A 7 -4.298 1.110 -7.195 1.00 0.00 N ATOM 76 CA ASN A 7 -3.055 0.299 -7.001 1.00 0.00 C ATOM 77 C ASN A 7 -1.816 1.173 -7.225 1.00 0.00 C ATOM 78 O ASN A 7 -0.801 0.986 -6.581 1.00 0.00 O ATOM 79 CB ASN A 7 -3.051 -0.871 -7.990 1.00 0.00 C ATOM 80 CG ASN A 7 -4.091 -1.909 -7.553 1.00 0.00 C ATOM 81 OD1 ASN A 7 -5.266 -1.612 -7.477 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.705 -3.120 -7.259 1.00 0.00 N ATOM 0 H ASN A 7 -4.773 0.961 -8.085 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.033 -0.086 -5.982 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.277 -0.514 -8.995 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.061 -1.326 -8.029 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.390 -3.817 -6.966 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.718 -3.370 -7.323 1.00 0.00 H new ATOM 89 N TYR A 8 -1.891 2.129 -8.123 1.00 0.00 N ATOM 90 CA TYR A 8 -0.719 3.021 -8.374 1.00 0.00 C ATOM 91 C TYR A 8 -0.469 3.875 -7.127 1.00 0.00 C ATOM 92 O TYR A 8 0.634 3.924 -6.611 1.00 0.00 O ATOM 93 CB TYR A 8 -1.010 3.926 -9.576 1.00 0.00 C ATOM 94 CG TYR A 8 0.278 4.533 -10.083 1.00 0.00 C ATOM 95 CD1 TYR A 8 1.107 3.802 -10.941 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.641 5.829 -9.694 1.00 0.00 C ATOM 97 CE1 TYR A 8 2.299 4.365 -11.412 1.00 0.00 C ATOM 98 CE2 TYR A 8 1.833 6.392 -10.165 1.00 0.00 C ATOM 99 CZ TYR A 8 2.662 5.660 -11.024 1.00 0.00 C ATOM 100 OH TYR A 8 3.837 6.215 -11.487 1.00 0.00 O ATOM 0 H TYR A 8 -2.714 2.328 -8.691 1.00 0.00 H new ATOM 0 HA TYR A 8 0.165 2.421 -8.589 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.488 3.351 -10.369 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.706 4.714 -9.289 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.827 2.803 -11.240 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.002 6.393 -9.031 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.938 3.800 -12.074 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.113 7.391 -9.866 1.00 0.00 H new ATOM 0 HH TYR A 8 3.937 7.119 -11.123 1.00 0.00 H new ATOM 110 N GLN A 9 -1.493 4.537 -6.636 1.00 0.00 N ATOM 111 CA GLN A 9 -1.336 5.383 -5.414 1.00 0.00 C ATOM 112 C GLN A 9 -0.968 4.491 -4.225 1.00 0.00 C ATOM 113 O GLN A 9 -0.076 4.807 -3.457 1.00 0.00 O ATOM 114 CB GLN A 9 -2.652 6.107 -5.118 1.00 0.00 C ATOM 115 CG GLN A 9 -2.773 7.342 -6.014 1.00 0.00 C ATOM 116 CD GLN A 9 -2.332 8.584 -5.235 1.00 0.00 C ATOM 117 OE1 GLN A 9 -3.151 9.282 -4.669 1.00 0.00 O ATOM 118 NE2 GLN A 9 -1.065 8.894 -5.179 1.00 0.00 N ATOM 0 H GLN A 9 -2.433 4.525 -7.033 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.548 6.118 -5.580 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.494 5.437 -5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.689 6.401 -4.069 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.156 7.220 -6.904 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.802 7.459 -6.353 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.376 8.310 -5.653 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.764 9.720 -4.661 1.00 0.00 H new ATOM 127 N CYS A 10 -1.644 3.376 -4.077 1.00 0.00 N ATOM 128 CA CYS A 10 -1.339 2.443 -2.950 1.00 0.00 C ATOM 129 C CYS A 10 0.106 1.955 -3.071 1.00 0.00 C ATOM 130 O CYS A 10 0.834 1.904 -2.095 1.00 0.00 O ATOM 131 CB CYS A 10 -2.280 1.240 -3.017 1.00 0.00 C ATOM 132 SG CYS A 10 -2.126 0.268 -1.498 1.00 0.00 S ATOM 0 H CYS A 10 -2.398 3.072 -4.693 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.474 2.964 -2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.309 1.576 -3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.038 0.623 -3.882 1.00 0.00 H new ATOM 137 N HIS A 11 0.521 1.605 -4.268 1.00 0.00 N ATOM 138 CA HIS A 11 1.919 1.122 -4.482 1.00 0.00 C ATOM 139 C HIS A 11 2.908 2.219 -4.073 1.00 0.00 C ATOM 140 O HIS A 11 3.886 1.955 -3.399 1.00 0.00 O ATOM 141 CB HIS A 11 2.120 0.776 -5.964 1.00 0.00 C ATOM 142 CG HIS A 11 3.496 0.199 -6.173 1.00 0.00 C ATOM 143 ND1 HIS A 11 3.712 -1.160 -6.318 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.733 0.788 -6.265 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.034 -1.346 -6.488 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.703 -0.191 -6.464 1.00 0.00 N ATOM 0 H HIS A 11 -0.055 1.635 -5.109 1.00 0.00 H new ATOM 0 HA HIS A 11 2.093 0.233 -3.875 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.363 0.060 -6.285 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.994 1.669 -6.576 1.00 0.00 H new ATOM 0 HD1 HIS A 11 2.999 -1.889 -6.299 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.924 1.849 -6.194 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.497 -2.312 -6.627 1.00 0.00 H new ATOM 154 N ARG A 12 2.656 3.444 -4.478 1.00 0.00 N ATOM 155 CA ARG A 12 3.574 4.572 -4.124 1.00 0.00 C ATOM 156 C ARG A 12 3.666 4.714 -2.597 1.00 0.00 C ATOM 157 O ARG A 12 4.740 4.906 -2.053 1.00 0.00 O ATOM 158 CB ARG A 12 3.039 5.874 -4.735 1.00 0.00 C ATOM 159 CG ARG A 12 4.213 6.756 -5.174 1.00 0.00 C ATOM 160 CD ARG A 12 4.372 7.926 -4.198 1.00 0.00 C ATOM 161 NE ARG A 12 3.197 8.837 -4.316 1.00 0.00 N ATOM 162 CZ ARG A 12 2.818 9.552 -3.289 1.00 0.00 C ATOM 163 NH1 ARG A 12 2.242 8.973 -2.267 1.00 0.00 N ATOM 164 NH2 ARG A 12 3.015 10.844 -3.288 1.00 0.00 N ATOM 0 H ARG A 12 1.849 3.710 -5.042 1.00 0.00 H new ATOM 0 HA ARG A 12 4.568 4.366 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.399 5.651 -5.589 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.425 6.404 -4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.130 6.168 -5.205 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.041 7.132 -6.183 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.455 7.553 -3.177 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.291 8.471 -4.414 1.00 0.00 H new ATOM 0 HE ARG A 12 2.689 8.902 -5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.089 7.965 -2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.946 9.530 -1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.463 11.292 -4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.720 11.404 -2.488 1.00 0.00 H new ATOM 178 N HIS A 13 2.550 4.611 -1.907 1.00 0.00 N ATOM 179 CA HIS A 13 2.562 4.728 -0.413 1.00 0.00 C ATOM 180 C HIS A 13 3.439 3.615 0.180 1.00 0.00 C ATOM 181 O HIS A 13 4.186 3.835 1.116 1.00 0.00 O ATOM 182 CB HIS A 13 1.127 4.601 0.120 1.00 0.00 C ATOM 183 CG HIS A 13 1.149 4.448 1.619 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.632 5.441 2.457 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.760 3.421 2.440 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.523 4.993 3.721 1.00 0.00 C ATOM 187 NE2 HIS A 13 0.998 3.766 3.767 1.00 0.00 N ATOM 0 H HIS A 13 1.630 4.451 -2.318 1.00 0.00 H new ATOM 0 HA HIS A 13 2.968 5.697 -0.124 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.548 5.482 -0.156 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.635 3.741 -0.335 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.334 2.486 2.107 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.823 5.557 4.592 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.811 3.203 4.597 1.00 0.00 H new ATOM 195 N CYS A 14 3.355 2.423 -0.364 1.00 0.00 N ATOM 196 CA CYS A 14 4.186 1.296 0.156 1.00 0.00 C ATOM 197 C CYS A 14 5.665 1.563 -0.155 1.00 0.00 C ATOM 198 O CYS A 14 6.541 1.166 0.592 1.00 0.00 O ATOM 199 CB CYS A 14 3.744 -0.009 -0.505 1.00 0.00 C ATOM 200 SG CYS A 14 2.202 -0.564 0.261 1.00 0.00 S ATOM 0 H CYS A 14 2.745 2.185 -1.146 1.00 0.00 H new ATOM 0 HA CYS A 14 4.056 1.214 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.600 0.141 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.516 -0.770 -0.390 1.00 0.00 H new ATOM 205 N LYS A 15 5.943 2.238 -1.250 1.00 0.00 N ATOM 206 CA LYS A 15 7.358 2.544 -1.619 1.00 0.00 C ATOM 207 C LYS A 15 7.958 3.513 -0.592 1.00 0.00 C ATOM 208 O LYS A 15 9.077 3.333 -0.147 1.00 0.00 O ATOM 209 CB LYS A 15 7.400 3.176 -3.014 1.00 0.00 C ATOM 210 CG LYS A 15 7.247 2.082 -4.076 1.00 0.00 C ATOM 211 CD LYS A 15 8.572 1.330 -4.235 1.00 0.00 C ATOM 212 CE LYS A 15 8.821 1.033 -5.717 1.00 0.00 C ATOM 213 NZ LYS A 15 9.518 2.191 -6.349 1.00 0.00 N ATOM 0 H LYS A 15 5.244 2.590 -1.904 1.00 0.00 H new ATOM 0 HA LYS A 15 7.939 1.622 -1.625 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.601 3.911 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.341 3.707 -3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.457 1.389 -3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.952 2.524 -5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.390 1.926 -3.831 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.544 0.400 -3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.424 0.131 -5.821 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.875 0.844 -6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.686 1.988 -7.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.926 3.042 -6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.428 2.351 -5.871 1.00 0.00 H new ATOM 227 N SER A 16 7.218 4.532 -0.200 1.00 0.00 N ATOM 228 CA SER A 16 7.748 5.500 0.815 1.00 0.00 C ATOM 229 C SER A 16 8.007 4.759 2.136 1.00 0.00 C ATOM 230 O SER A 16 8.881 5.131 2.899 1.00 0.00 O ATOM 231 CB SER A 16 6.748 6.644 1.045 1.00 0.00 C ATOM 232 OG SER A 16 5.418 6.137 1.065 1.00 0.00 O ATOM 0 H SER A 16 6.277 4.731 -0.539 1.00 0.00 H new ATOM 0 HA SER A 16 8.680 5.927 0.444 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.968 7.145 1.987 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.849 7.389 0.256 1.00 0.00 H new ATOM 0 HG SER A 16 5.434 5.187 1.304 1.00 0.00 H new ATOM 238 N ILE A 17 7.264 3.704 2.401 1.00 0.00 N ATOM 239 CA ILE A 17 7.475 2.921 3.659 1.00 0.00 C ATOM 240 C ILE A 17 8.704 2.012 3.476 1.00 0.00 C ATOM 241 O ILE A 17 8.817 1.325 2.476 1.00 0.00 O ATOM 242 CB ILE A 17 6.236 2.062 3.949 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.008 2.965 4.108 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.448 1.271 5.244 1.00 0.00 C ATOM 245 CD1 ILE A 17 3.738 2.142 3.888 1.00 0.00 C ATOM 0 H ILE A 17 6.520 3.354 1.797 1.00 0.00 H new ATOM 0 HA ILE A 17 7.637 3.601 4.495 1.00 0.00 H new ATOM 0 HB ILE A 17 6.079 1.372 3.120 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.997 3.411 5.103 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.051 3.785 3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.567 0.662 5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.319 0.624 5.137 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.609 1.963 6.071 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.864 2.784 4.001 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.749 1.717 2.884 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.694 1.337 4.622 1.00 0.00 H new ATOM 257 N PRO A 18 9.593 2.044 4.444 1.00 0.00 N ATOM 258 CA PRO A 18 10.836 1.243 4.413 1.00 0.00 C ATOM 259 C PRO A 18 10.562 -0.237 4.723 1.00 0.00 C ATOM 260 O PRO A 18 9.739 -0.571 5.559 1.00 0.00 O ATOM 261 CB PRO A 18 11.704 1.884 5.500 1.00 0.00 C ATOM 262 CG PRO A 18 10.736 2.621 6.456 1.00 0.00 C ATOM 263 CD PRO A 18 9.440 2.871 5.662 1.00 0.00 C ATOM 0 HA PRO A 18 11.311 1.246 3.432 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.277 1.127 6.036 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.422 2.578 5.064 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.537 2.021 7.344 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.169 3.561 6.797 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.560 2.578 6.234 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.322 3.926 5.414 1.00 0.00 H new ATOM 271 N GLY A 19 11.261 -1.121 4.047 1.00 0.00 N ATOM 272 CA GLY A 19 11.074 -2.588 4.278 1.00 0.00 C ATOM 273 C GLY A 19 9.980 -3.148 3.356 1.00 0.00 C ATOM 274 O GLY A 19 9.468 -4.228 3.591 1.00 0.00 O ATOM 0 H GLY A 19 11.958 -0.885 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.012 -3.112 4.097 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.805 -2.766 5.319 1.00 0.00 H new ATOM 278 N ARG A 20 9.618 -2.435 2.310 1.00 0.00 N ATOM 279 CA ARG A 20 8.555 -2.941 1.381 1.00 0.00 C ATOM 280 C ARG A 20 8.926 -2.594 -0.066 1.00 0.00 C ATOM 281 O ARG A 20 9.481 -1.545 -0.339 1.00 0.00 O ATOM 282 CB ARG A 20 7.196 -2.296 1.709 1.00 0.00 C ATOM 283 CG ARG A 20 7.056 -2.044 3.217 1.00 0.00 C ATOM 284 CD ARG A 20 6.529 -3.307 3.909 1.00 0.00 C ATOM 285 NE ARG A 20 5.531 -2.922 4.950 1.00 0.00 N ATOM 286 CZ ARG A 20 5.905 -2.751 6.192 1.00 0.00 C ATOM 287 NH1 ARG A 20 6.749 -1.798 6.498 1.00 0.00 N ATOM 288 NH2 ARG A 20 5.436 -3.534 7.129 1.00 0.00 N ATOM 0 H ARG A 20 10.013 -1.528 2.062 1.00 0.00 H new ATOM 0 HA ARG A 20 8.480 -4.022 1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.096 -1.355 1.169 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.390 -2.946 1.369 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.021 -1.763 3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.376 -1.211 3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.070 -3.971 3.177 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.353 -3.856 4.365 1.00 0.00 H new ATOM 0 HE ARG A 20 4.553 -2.792 4.692 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.116 -1.188 5.768 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.040 -1.666 7.467 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.779 -4.277 6.891 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.727 -3.401 8.098 1.00 0.00 H new ATOM 302 N CYS A 21 8.603 -3.462 -0.996 1.00 0.00 N ATOM 303 CA CYS A 21 8.917 -3.184 -2.433 1.00 0.00 C ATOM 304 C CYS A 21 7.653 -2.677 -3.138 1.00 0.00 C ATOM 305 O CYS A 21 7.685 -1.683 -3.842 1.00 0.00 O ATOM 306 CB CYS A 21 9.408 -4.465 -3.116 1.00 0.00 C ATOM 307 SG CYS A 21 11.017 -4.151 -3.883 1.00 0.00 S ATOM 0 H CYS A 21 8.135 -4.351 -0.821 1.00 0.00 H new ATOM 0 HA CYS A 21 9.699 -2.427 -2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.490 -5.271 -2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.689 -4.788 -3.869 1.00 0.00 H new ATOM 312 N GLY A 22 6.544 -3.349 -2.946 1.00 0.00 N ATOM 313 CA GLY A 22 5.267 -2.917 -3.591 1.00 0.00 C ATOM 314 C GLY A 22 4.122 -3.014 -2.579 1.00 0.00 C ATOM 315 O GLY A 22 4.339 -3.249 -1.400 1.00 0.00 O ATOM 0 H GLY A 22 6.469 -4.184 -2.366 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.359 -1.893 -3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.055 -3.544 -4.457 1.00 0.00 H new ATOM 319 N GLY A 23 2.902 -2.834 -3.026 1.00 0.00 N ATOM 320 CA GLY A 23 1.740 -2.917 -2.088 1.00 0.00 C ATOM 321 C GLY A 23 0.415 -2.914 -2.857 1.00 0.00 C ATOM 322 O GLY A 23 0.359 -2.584 -4.030 1.00 0.00 O ATOM 0 H GLY A 23 2.662 -2.634 -3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.815 -3.825 -1.489 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.765 -2.075 -1.396 1.00 0.00 H new ATOM 326 N TYR A 24 -0.652 -3.279 -2.187 1.00 0.00 N ATOM 327 CA TYR A 24 -1.999 -3.311 -2.838 1.00 0.00 C ATOM 328 C TYR A 24 -3.071 -2.857 -1.834 1.00 0.00 C ATOM 329 O TYR A 24 -2.840 -2.822 -0.636 1.00 0.00 O ATOM 330 CB TYR A 24 -2.307 -4.745 -3.302 1.00 0.00 C ATOM 331 CG TYR A 24 -2.505 -5.645 -2.100 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.398 -6.222 -1.463 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.796 -5.895 -1.619 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.584 -7.048 -0.349 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.981 -6.720 -0.505 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.876 -7.296 0.130 1.00 0.00 C ATOM 337 OH TYR A 24 -3.058 -8.107 1.231 1.00 0.00 O ATOM 0 H TYR A 24 -0.646 -3.559 -1.206 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.002 -2.639 -3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.203 -4.751 -3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.490 -5.121 -3.918 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.401 -6.029 -1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.650 -5.450 -2.109 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.731 -7.494 0.141 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.977 -6.912 -0.135 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.015 -8.175 1.433 1.00 0.00 H new ATOM 347 N CYS A 25 -4.246 -2.525 -2.313 1.00 0.00 N ATOM 348 CA CYS A 25 -5.341 -2.089 -1.394 1.00 0.00 C ATOM 349 C CYS A 25 -6.128 -3.322 -0.938 1.00 0.00 C ATOM 350 O CYS A 25 -6.819 -3.948 -1.721 1.00 0.00 O ATOM 351 CB CYS A 25 -6.278 -1.122 -2.125 1.00 0.00 C ATOM 352 SG CYS A 25 -5.427 0.451 -2.403 1.00 0.00 S ATOM 0 H CYS A 25 -4.493 -2.538 -3.303 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.913 -1.582 -0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.590 -1.552 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.181 -0.960 -1.537 1.00 0.00 H new ATOM 357 N GLY A 26 -6.021 -3.680 0.318 1.00 0.00 N ATOM 358 CA GLY A 26 -6.752 -4.881 0.825 1.00 0.00 C ATOM 359 C GLY A 26 -6.690 -4.928 2.352 1.00 0.00 C ATOM 360 O GLY A 26 -5.708 -4.533 2.955 1.00 0.00 O ATOM 0 H GLY A 26 -5.458 -3.191 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.791 -4.850 0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.313 -5.787 0.407 1.00 0.00 H new ATOM 364 N GLY A 27 -7.736 -5.415 2.978 1.00 0.00 N ATOM 365 CA GLY A 27 -7.758 -5.500 4.468 1.00 0.00 C ATOM 366 C GLY A 27 -9.032 -4.841 4.996 1.00 0.00 C ATOM 367 O GLY A 27 -10.046 -5.491 5.179 1.00 0.00 O ATOM 0 H GLY A 27 -8.578 -5.758 2.516 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.717 -6.542 4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.880 -5.006 4.884 1.00 0.00 H new ATOM 371 N TRP A 28 -8.983 -3.554 5.242 1.00 0.00 N ATOM 372 CA TRP A 28 -10.182 -2.832 5.763 1.00 0.00 C ATOM 373 C TRP A 28 -11.047 -2.355 4.590 1.00 0.00 C ATOM 374 O TRP A 28 -10.844 -1.281 4.048 1.00 0.00 O ATOM 375 CB TRP A 28 -9.732 -1.633 6.605 1.00 0.00 C ATOM 376 CG TRP A 28 -10.915 -1.008 7.279 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.513 -1.479 8.398 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.651 0.192 6.900 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.560 -0.643 8.733 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.686 0.403 7.840 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.519 1.112 5.843 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.560 1.486 7.737 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.397 2.202 5.736 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.415 2.389 6.682 1.00 0.00 C ATOM 0 H TRP A 28 -8.158 -2.971 5.103 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.770 -3.506 6.386 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.006 -1.954 7.351 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.234 -0.899 5.971 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.219 -2.365 8.941 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.166 -0.781 9.541 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.737 0.978 5.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.343 1.625 8.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.288 2.901 4.920 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -14.086 3.231 6.595 1.00 0.00 H new ATOM 395 N HIS A 29 -12.018 -3.153 4.203 1.00 0.00 N ATOM 396 CA HIS A 29 -12.927 -2.778 3.074 1.00 0.00 C ATOM 397 C HIS A 29 -12.110 -2.500 1.802 1.00 0.00 C ATOM 398 O HIS A 29 -12.490 -1.690 0.975 1.00 0.00 O ATOM 399 CB HIS A 29 -13.727 -1.527 3.469 1.00 0.00 C ATOM 400 CG HIS A 29 -14.436 -1.773 4.774 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.713 -0.754 5.667 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.910 -2.922 5.358 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.325 -1.301 6.732 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.472 -2.622 6.594 1.00 0.00 N ATOM 0 H HIS A 29 -12.219 -4.058 4.628 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.611 -3.602 2.871 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.059 -0.670 3.562 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.450 -1.285 2.690 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.493 0.234 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.855 -3.909 4.923 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.657 -0.741 7.594 1.00 0.00 H new ATOM 412 N ARG A 30 -10.987 -3.170 1.645 1.00 0.00 N ATOM 413 CA ARG A 30 -10.124 -2.957 0.438 1.00 0.00 C ATOM 414 C ARG A 30 -9.664 -1.487 0.377 1.00 0.00 C ATOM 415 O ARG A 30 -9.388 -0.956 -0.685 1.00 0.00 O ATOM 416 CB ARG A 30 -10.919 -3.320 -0.826 1.00 0.00 C ATOM 417 CG ARG A 30 -9.974 -3.390 -2.030 1.00 0.00 C ATOM 418 CD ARG A 30 -10.488 -4.429 -3.031 1.00 0.00 C ATOM 419 NE ARG A 30 -10.112 -5.801 -2.572 1.00 0.00 N ATOM 420 CZ ARG A 30 -8.860 -6.099 -2.338 1.00 0.00 C ATOM 421 NH1 ARG A 30 -7.975 -6.017 -3.299 1.00 0.00 N ATOM 422 NH2 ARG A 30 -8.496 -6.475 -1.141 1.00 0.00 N ATOM 0 H ARG A 30 -10.632 -3.859 2.308 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.243 -3.595 0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.420 -4.278 -0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.696 -2.577 -1.004 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.906 -2.413 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.969 -3.654 -1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.571 -4.351 -3.126 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.066 -4.237 -4.018 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.835 -6.508 -2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.261 -5.720 -4.232 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.999 -6.250 -3.115 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.187 -6.535 -0.393 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.521 -6.708 -0.954 1.00 0.00 H new ATOM 436 N LEU A 31 -9.577 -0.829 1.513 1.00 0.00 N ATOM 437 CA LEU A 31 -9.139 0.601 1.535 1.00 0.00 C ATOM 438 C LEU A 31 -7.770 0.734 2.229 1.00 0.00 C ATOM 439 O LEU A 31 -7.149 1.782 2.177 1.00 0.00 O ATOM 440 CB LEU A 31 -10.178 1.438 2.291 1.00 0.00 C ATOM 441 CG LEU A 31 -11.515 1.401 1.545 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.650 1.757 2.506 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.490 2.410 0.394 1.00 0.00 C ATOM 0 H LEU A 31 -9.792 -1.226 2.428 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.049 0.959 0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.304 1.051 3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.831 2.467 2.384 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.676 0.399 1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.600 1.730 1.973 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.673 1.038 3.325 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.487 2.758 2.907 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.442 2.382 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.325 3.411 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.684 2.156 -0.295 1.00 0.00 H new ATOM 455 N ARG A 32 -7.292 -0.310 2.874 1.00 0.00 N ATOM 456 CA ARG A 32 -5.966 -0.234 3.562 1.00 0.00 C ATOM 457 C ARG A 32 -4.861 -0.672 2.594 1.00 0.00 C ATOM 458 O ARG A 32 -5.059 -1.545 1.766 1.00 0.00 O ATOM 459 CB ARG A 32 -5.967 -1.154 4.788 1.00 0.00 C ATOM 460 CG ARG A 32 -4.864 -0.720 5.757 1.00 0.00 C ATOM 461 CD ARG A 32 -4.738 -1.746 6.886 1.00 0.00 C ATOM 462 NE ARG A 32 -5.805 -1.511 7.902 1.00 0.00 N ATOM 463 CZ ARG A 32 -5.653 -1.953 9.122 1.00 0.00 C ATOM 464 NH1 ARG A 32 -5.686 -3.239 9.357 1.00 0.00 N ATOM 465 NH2 ARG A 32 -5.466 -1.109 10.103 1.00 0.00 N ATOM 0 H ARG A 32 -7.766 -1.210 2.951 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.784 0.792 3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.937 -1.115 5.284 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.808 -2.187 4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.916 -0.629 5.227 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.094 0.263 6.169 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.822 -2.756 6.484 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.756 -1.669 7.352 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.653 -1.006 7.644 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.830 -3.894 8.589 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.568 -3.587 10.309 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.439 -0.107 9.915 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.347 -1.453 11.056 1.00 0.00 H new ATOM 479 N CYS A 33 -3.700 -0.068 2.692 1.00 0.00 N ATOM 480 CA CYS A 33 -2.574 -0.437 1.779 1.00 0.00 C ATOM 481 C CYS A 33 -1.675 -1.483 2.449 1.00 0.00 C ATOM 482 O CYS A 33 -0.931 -1.182 3.367 1.00 0.00 O ATOM 483 CB CYS A 33 -1.749 0.812 1.451 1.00 0.00 C ATOM 484 SG CYS A 33 -2.432 1.611 -0.021 1.00 0.00 S ATOM 0 H CYS A 33 -3.485 0.666 3.367 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.984 -0.856 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.764 1.503 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.707 0.539 1.281 1.00 0.00 H new ATOM 489 N THR A 34 -1.736 -2.711 1.987 1.00 0.00 N ATOM 490 CA THR A 34 -0.886 -3.791 2.574 1.00 0.00 C ATOM 491 C THR A 34 0.385 -3.945 1.725 1.00 0.00 C ATOM 492 O THR A 34 0.329 -4.316 0.565 1.00 0.00 O ATOM 493 CB THR A 34 -1.678 -5.109 2.589 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.832 -4.962 3.411 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.800 -6.237 3.137 1.00 0.00 C ATOM 0 H THR A 34 -2.343 -3.010 1.224 1.00 0.00 H new ATOM 0 HA THR A 34 -0.606 -3.535 3.596 1.00 0.00 H new ATOM 0 HB THR A 34 -1.984 -5.355 1.572 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.622 -4.831 2.846 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.367 -7.168 3.145 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.080 -6.353 2.504 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.487 -5.994 4.152 1.00 0.00 H new ATOM 503 N CYS A 35 1.530 -3.649 2.296 1.00 0.00 N ATOM 504 CA CYS A 35 2.814 -3.759 1.531 1.00 0.00 C ATOM 505 C CYS A 35 3.517 -5.084 1.861 1.00 0.00 C ATOM 506 O CYS A 35 3.240 -5.713 2.866 1.00 0.00 O ATOM 507 CB CYS A 35 3.735 -2.590 1.897 1.00 0.00 C ATOM 508 SG CYS A 35 2.749 -1.090 2.132 1.00 0.00 S ATOM 0 H CYS A 35 1.630 -3.335 3.261 1.00 0.00 H new ATOM 0 HA CYS A 35 2.591 -3.730 0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.287 -2.821 2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.471 -2.433 1.109 1.00 0.00 H new ATOM 513 N TYR A 36 4.428 -5.507 1.015 1.00 0.00 N ATOM 514 CA TYR A 36 5.157 -6.792 1.262 1.00 0.00 C ATOM 515 C TYR A 36 6.673 -6.575 1.138 1.00 0.00 C ATOM 516 O TYR A 36 7.132 -5.660 0.476 1.00 0.00 O ATOM 517 CB TYR A 36 4.707 -7.857 0.247 1.00 0.00 C ATOM 518 CG TYR A 36 4.479 -7.230 -1.113 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.553 -7.059 -1.996 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.192 -6.826 -1.491 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.340 -6.481 -3.253 1.00 0.00 C ATOM 522 CE2 TYR A 36 2.979 -6.248 -2.748 1.00 0.00 C ATOM 523 CZ TYR A 36 4.053 -6.076 -3.629 1.00 0.00 C ATOM 524 OH TYR A 36 3.844 -5.504 -4.869 1.00 0.00 O ATOM 0 H TYR A 36 4.698 -5.016 0.163 1.00 0.00 H new ATOM 0 HA TYR A 36 4.926 -7.134 2.271 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.463 -8.639 0.172 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.790 -8.333 0.593 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.545 -7.373 -1.707 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.363 -6.961 -0.812 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.168 -6.347 -3.933 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.987 -5.935 -3.038 1.00 0.00 H new ATOM 0 HH TYR A 36 4.694 -5.455 -5.354 1.00 0.00 H new ATOM 534 N ARG A 37 7.450 -7.423 1.773 1.00 0.00 N ATOM 535 CA ARG A 37 8.941 -7.296 1.707 1.00 0.00 C ATOM 536 C ARG A 37 9.426 -7.545 0.272 1.00 0.00 C ATOM 537 O ARG A 37 8.748 -8.168 -0.528 1.00 0.00 O ATOM 538 CB ARG A 37 9.584 -8.324 2.645 1.00 0.00 C ATOM 539 CG ARG A 37 9.241 -7.986 4.100 1.00 0.00 C ATOM 540 CD ARG A 37 10.508 -7.555 4.844 1.00 0.00 C ATOM 541 NE ARG A 37 10.557 -8.225 6.176 1.00 0.00 N ATOM 542 CZ ARG A 37 10.539 -7.510 7.269 1.00 0.00 C ATOM 543 NH1 ARG A 37 11.659 -7.064 7.775 1.00 0.00 N ATOM 544 NH2 ARG A 37 9.401 -7.242 7.854 1.00 0.00 N ATOM 0 H ARG A 37 7.112 -8.202 2.337 1.00 0.00 H new ATOM 0 HA ARG A 37 9.226 -6.289 2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.228 -9.325 2.401 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.665 -8.328 2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.500 -7.188 4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.798 -8.853 4.590 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.391 -7.817 4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.518 -6.472 4.969 1.00 0.00 H new ATOM 0 HE ARG A 37 10.605 -9.242 6.233 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.545 -7.274 7.316 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.646 -6.506 8.628 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.529 -7.591 7.457 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.385 -6.684 8.708 1.00 0.00 H new ATOM 558 N CYS A 38 10.601 -7.062 -0.052 1.00 0.00 N ATOM 559 CA CYS A 38 11.151 -7.260 -1.428 1.00 0.00 C ATOM 560 C CYS A 38 11.967 -8.555 -1.477 1.00 0.00 C ATOM 561 O CYS A 38 12.892 -8.749 -0.706 1.00 0.00 O ATOM 562 CB CYS A 38 12.049 -6.077 -1.798 1.00 0.00 C ATOM 563 SG CYS A 38 12.047 -5.865 -3.595 1.00 0.00 S ATOM 0 H CYS A 38 11.205 -6.537 0.581 1.00 0.00 H new ATOM 0 HA CYS A 38 10.326 -7.326 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.692 -5.169 -1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 38 13.064 -6.251 -1.442 1.00 0.00 H new ATOM 568 N GLY A 39 11.627 -9.442 -2.383 1.00 0.00 N ATOM 569 CA GLY A 39 12.371 -10.732 -2.502 1.00 0.00 C ATOM 570 C GLY A 39 13.532 -10.566 -3.487 1.00 0.00 C ATOM 571 O GLY A 39 14.580 -10.103 -3.065 1.00 0.00 O ATOM 572 OXT GLY A 39 13.354 -10.905 -4.645 1.00 0.00 O ATOM 0 H GLY A 39 10.862 -9.325 -3.047 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.749 -11.037 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.700 -11.520 -2.844 1.00 0.00 H new TER 576 GLY A 39