USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 Set 1.1: A 11 HIS : no HE2:sc= -0.94 K(o=-0.1,f=-5.2) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 157:sc= 0.836 (180deg=0.19) USER MOD Single : A 1 GLY N :NH3+ 170:sc= 0.976 (180deg=0.889) USER MOD Single : A 6 ASN : amide:sc= 0.692 K(o=0.69,f=-4.8!) USER MOD Single : A 7 ASN : amide:sc= -0.952 K(o=-0.95,f=-2.3!) 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 13 HIS : no HD1:sc= -2.47! C(o=-2.5!,f=-4.1!) USER MOD Single : A 16 SER OG : rot -47:sc= 1.2 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.355 K(o=-0.36,f=-1.3) USER MOD Single : A 34 THR OG1 : rot 106:sc= 0.563 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0963 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.906 4.411 2.291 1.00 0.00 N ATOM 2 CA GLY A 1 -6.790 5.342 2.639 1.00 0.00 C ATOM 3 C GLY A 1 -5.556 5.027 1.785 1.00 0.00 C ATOM 4 O GLY A 1 -5.507 4.029 1.090 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.675 4.516 2.983 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.263 4.637 1.341 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.558 3.431 2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.102 6.373 2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.544 5.248 3.697 1.00 0.00 H new ATOM 10 N PHE A 2 -4.558 5.882 1.839 1.00 0.00 N ATOM 11 CA PHE A 2 -3.303 5.663 1.041 1.00 0.00 C ATOM 12 C PHE A 2 -3.638 5.572 -0.460 1.00 0.00 C ATOM 13 O PHE A 2 -2.944 4.918 -1.224 1.00 0.00 O ATOM 14 CB PHE A 2 -2.617 4.366 1.498 1.00 0.00 C ATOM 15 CG PHE A 2 -2.554 4.315 3.009 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.800 5.261 3.715 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.251 3.319 3.703 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.744 5.211 5.112 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.195 3.269 5.101 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.441 4.214 5.805 1.00 0.00 C ATOM 0 H PHE A 2 -4.559 6.730 2.407 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.630 6.505 1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.165 3.503 1.120 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.611 4.312 1.082 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.261 6.030 3.181 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.832 2.589 3.160 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.163 5.941 5.656 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.734 2.501 5.636 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.397 4.174 6.883 1.00 0.00 H new ATOM 30 N GLY A 3 -4.692 6.231 -0.887 1.00 0.00 N ATOM 31 CA GLY A 3 -5.082 6.199 -2.326 1.00 0.00 C ATOM 32 C GLY A 3 -5.720 4.847 -2.675 1.00 0.00 C ATOM 33 O GLY A 3 -5.461 4.291 -3.724 1.00 0.00 O ATOM 0 H GLY A 3 -5.300 6.793 -0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.784 7.006 -2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.205 6.367 -2.951 1.00 0.00 H new ATOM 37 N CYS A 4 -6.560 4.326 -1.809 1.00 0.00 N ATOM 38 CA CYS A 4 -7.231 3.016 -2.093 1.00 0.00 C ATOM 39 C CYS A 4 -8.667 3.276 -2.579 1.00 0.00 C ATOM 40 O CYS A 4 -9.204 4.347 -2.360 1.00 0.00 O ATOM 41 CB CYS A 4 -7.269 2.165 -0.819 1.00 0.00 C ATOM 42 SG CYS A 4 -5.699 1.281 -0.619 1.00 0.00 S ATOM 0 H CYS A 4 -6.810 4.753 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.673 2.483 -2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.451 2.800 0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.093 1.453 -0.871 1.00 0.00 H new ATOM 47 N PRO A 5 -9.251 2.289 -3.230 1.00 0.00 N ATOM 48 CA PRO A 5 -8.604 0.984 -3.498 1.00 0.00 C ATOM 49 C PRO A 5 -7.636 1.056 -4.696 1.00 0.00 C ATOM 50 O PRO A 5 -7.147 0.037 -5.154 1.00 0.00 O ATOM 51 CB PRO A 5 -9.787 0.064 -3.819 1.00 0.00 C ATOM 52 CG PRO A 5 -10.943 0.981 -4.284 1.00 0.00 C ATOM 53 CD PRO A 5 -10.630 2.391 -3.753 1.00 0.00 C ATOM 0 HA PRO A 5 -7.998 0.643 -2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.522 -0.651 -4.598 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.079 -0.513 -2.942 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.020 0.985 -5.371 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.898 0.625 -3.898 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.701 3.138 -4.543 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.331 2.686 -2.972 1.00 0.00 H new ATOM 61 N ASN A 6 -7.354 2.240 -5.205 1.00 0.00 N ATOM 62 CA ASN A 6 -6.417 2.369 -6.368 1.00 0.00 C ATOM 63 C ASN A 6 -5.052 1.772 -6.004 1.00 0.00 C ATOM 64 O ASN A 6 -4.578 1.914 -4.892 1.00 0.00 O ATOM 65 CB ASN A 6 -6.245 3.848 -6.728 1.00 0.00 C ATOM 66 CG ASN A 6 -5.798 3.974 -8.186 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.643 3.764 -8.498 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.668 4.310 -9.098 1.00 0.00 N ATOM 0 H ASN A 6 -7.735 3.121 -4.861 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.831 1.832 -7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.184 4.381 -6.578 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.508 4.309 -6.070 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.378 4.396 -10.072 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.638 4.487 -8.837 1.00 0.00 H new ATOM 75 N ASN A 7 -4.420 1.102 -6.938 1.00 0.00 N ATOM 76 CA ASN A 7 -3.087 0.487 -6.658 1.00 0.00 C ATOM 77 C ASN A 7 -1.959 1.460 -7.024 1.00 0.00 C ATOM 78 O ASN A 7 -0.851 1.321 -6.544 1.00 0.00 O ATOM 79 CB ASN A 7 -2.940 -0.807 -7.460 1.00 0.00 C ATOM 80 CG ASN A 7 -3.495 -1.974 -6.638 1.00 0.00 C ATOM 81 OD1 ASN A 7 -2.830 -2.482 -5.758 1.00 0.00 O ATOM 82 ND2 ASN A 7 -4.697 -2.421 -6.884 1.00 0.00 N ATOM 0 H ASN A 7 -4.772 0.955 -7.884 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.019 0.263 -5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.475 -0.726 -8.406 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.892 -0.982 -7.701 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.075 -3.195 -6.338 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.258 -1.996 -7.623 1.00 0.00 H new ATOM 89 N TYR A 8 -2.225 2.443 -7.857 1.00 0.00 N ATOM 90 CA TYR A 8 -1.161 3.421 -8.233 1.00 0.00 C ATOM 91 C TYR A 8 -0.769 4.232 -6.992 1.00 0.00 C ATOM 92 O TYR A 8 0.382 4.250 -6.594 1.00 0.00 O ATOM 93 CB TYR A 8 -1.690 4.362 -9.327 1.00 0.00 C ATOM 94 CG TYR A 8 -0.552 5.105 -10.006 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.787 4.816 -9.694 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.846 6.091 -10.956 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.821 5.512 -10.334 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.188 6.785 -11.593 1.00 0.00 C ATOM 99 CZ TYR A 8 1.521 6.496 -11.282 1.00 0.00 C ATOM 100 OH TYR A 8 2.541 7.181 -11.911 1.00 0.00 O ATOM 0 H TYR A 8 -3.134 2.606 -8.290 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.288 2.891 -8.614 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.246 3.787 -10.068 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.386 5.078 -8.890 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.019 4.058 -8.961 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.874 6.316 -11.198 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.850 5.289 -10.095 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.043 7.544 -12.325 1.00 0.00 H new ATOM 0 HH TYR A 8 2.161 7.828 -12.541 1.00 0.00 H new ATOM 110 N GLN A 9 -1.726 4.884 -6.372 1.00 0.00 N ATOM 111 CA GLN A 9 -1.428 5.683 -5.144 1.00 0.00 C ATOM 112 C GLN A 9 -0.971 4.735 -4.031 1.00 0.00 C ATOM 113 O GLN A 9 -0.051 5.035 -3.292 1.00 0.00 O ATOM 114 CB GLN A 9 -2.685 6.435 -4.697 1.00 0.00 C ATOM 115 CG GLN A 9 -3.158 7.371 -5.816 1.00 0.00 C ATOM 116 CD GLN A 9 -2.380 8.689 -5.751 1.00 0.00 C ATOM 117 OE1 GLN A 9 -2.739 9.582 -5.010 1.00 0.00 O ATOM 118 NE2 GLN A 9 -1.322 8.849 -6.499 1.00 0.00 N ATOM 0 H GLN A 9 -2.703 4.896 -6.666 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.641 6.405 -5.359 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.474 5.726 -4.446 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.474 7.010 -3.795 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.009 6.897 -6.786 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.226 7.563 -5.715 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.020 8.100 -7.122 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.798 9.723 -6.461 1.00 0.00 H new ATOM 127 N CYS A 10 -1.598 3.583 -3.922 1.00 0.00 N ATOM 128 CA CYS A 10 -1.199 2.592 -2.876 1.00 0.00 C ATOM 129 C CYS A 10 0.253 2.170 -3.122 1.00 0.00 C ATOM 130 O CYS A 10 1.048 2.080 -2.202 1.00 0.00 O ATOM 131 CB CYS A 10 -2.105 1.362 -2.964 1.00 0.00 C ATOM 132 SG CYS A 10 -1.860 0.322 -1.503 1.00 0.00 S ATOM 0 H CYS A 10 -2.372 3.289 -4.518 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.295 3.041 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.148 1.670 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.880 0.796 -3.868 1.00 0.00 H new ATOM 137 N HIS A 11 0.597 1.920 -4.366 1.00 0.00 N ATOM 138 CA HIS A 11 1.992 1.512 -4.715 1.00 0.00 C ATOM 139 C HIS A 11 2.972 2.591 -4.239 1.00 0.00 C ATOM 140 O HIS A 11 3.994 2.290 -3.650 1.00 0.00 O ATOM 141 CB HIS A 11 2.098 1.352 -6.238 1.00 0.00 C ATOM 142 CG HIS A 11 3.368 0.634 -6.602 1.00 0.00 C ATOM 143 ND1 HIS A 11 3.695 -0.607 -6.081 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.393 0.965 -7.452 1.00 0.00 C ATOM 145 CE1 HIS A 11 4.873 -0.974 -6.618 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.342 -0.052 -7.461 1.00 0.00 N ATOM 0 H HIS A 11 -0.039 1.983 -5.161 1.00 0.00 H new ATOM 0 HA HIS A 11 2.236 0.567 -4.229 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.238 0.796 -6.612 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.077 2.332 -6.715 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.143 -1.145 -5.412 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.454 1.877 -8.027 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.378 -1.902 -6.394 1.00 0.00 H new ATOM 154 N ARG A 12 2.662 3.845 -4.482 1.00 0.00 N ATOM 155 CA ARG A 12 3.567 4.950 -4.039 1.00 0.00 C ATOM 156 C ARG A 12 3.657 4.961 -2.508 1.00 0.00 C ATOM 157 O ARG A 12 4.716 5.177 -1.946 1.00 0.00 O ATOM 158 CB ARG A 12 3.020 6.293 -4.529 1.00 0.00 C ATOM 159 CG ARG A 12 4.183 7.262 -4.743 1.00 0.00 C ATOM 160 CD ARG A 12 3.660 8.581 -5.318 1.00 0.00 C ATOM 161 NE ARG A 12 4.783 9.331 -5.956 1.00 0.00 N ATOM 162 CZ ARG A 12 5.879 9.571 -5.285 1.00 0.00 C ATOM 163 NH1 ARG A 12 5.869 10.439 -4.307 1.00 0.00 N ATOM 164 NH2 ARG A 12 6.984 8.941 -5.593 1.00 0.00 N ATOM 0 H ARG A 12 1.819 4.148 -4.969 1.00 0.00 H new ATOM 0 HA ARG A 12 4.560 4.790 -4.459 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.469 6.157 -5.459 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.320 6.702 -3.800 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.695 7.444 -3.798 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.914 6.823 -5.422 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.878 8.385 -6.051 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.212 9.182 -4.527 1.00 0.00 H new ATOM 0 HE ARG A 12 4.695 9.657 -6.918 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.006 10.928 -4.068 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.724 10.627 -3.783 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.989 8.264 -6.356 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.840 9.127 -5.070 1.00 0.00 H new ATOM 178 N HIS A 13 2.553 4.723 -1.832 1.00 0.00 N ATOM 179 CA HIS A 13 2.563 4.707 -0.338 1.00 0.00 C ATOM 180 C HIS A 13 3.491 3.587 0.152 1.00 0.00 C ATOM 181 O HIS A 13 4.310 3.794 1.029 1.00 0.00 O ATOM 182 CB HIS A 13 1.138 4.468 0.181 1.00 0.00 C ATOM 183 CG HIS A 13 1.159 4.318 1.679 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.651 5.307 2.517 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.757 3.296 2.501 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.533 4.863 3.781 1.00 0.00 C ATOM 187 NE2 HIS A 13 0.993 3.642 3.829 1.00 0.00 N ATOM 0 H HIS A 13 1.644 4.539 -2.257 1.00 0.00 H new ATOM 0 HA HIS A 13 2.924 5.664 0.037 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.494 5.301 -0.101 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.720 3.572 -0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.323 2.364 2.169 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.838 5.425 4.651 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.796 3.084 4.659 1.00 0.00 H new ATOM 195 N CYS A 14 3.373 2.408 -0.415 1.00 0.00 N ATOM 196 CA CYS A 14 4.253 1.273 0.006 1.00 0.00 C ATOM 197 C CYS A 14 5.724 1.634 -0.257 1.00 0.00 C ATOM 198 O CYS A 14 6.611 1.213 0.465 1.00 0.00 O ATOM 199 CB CYS A 14 3.881 0.017 -0.786 1.00 0.00 C ATOM 200 SG CYS A 14 2.329 -0.662 -0.145 1.00 0.00 S ATOM 0 H CYS A 14 2.704 2.184 -1.152 1.00 0.00 H new ATOM 0 HA CYS A 14 4.115 1.083 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.775 0.259 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.676 -0.725 -0.706 1.00 0.00 H new ATOM 205 N LYS A 15 5.984 2.418 -1.284 1.00 0.00 N ATOM 206 CA LYS A 15 7.388 2.823 -1.603 1.00 0.00 C ATOM 207 C LYS A 15 7.905 3.779 -0.518 1.00 0.00 C ATOM 208 O LYS A 15 9.028 3.655 -0.062 1.00 0.00 O ATOM 209 CB LYS A 15 7.425 3.528 -2.965 1.00 0.00 C ATOM 210 CG LYS A 15 7.040 2.539 -4.070 1.00 0.00 C ATOM 211 CD LYS A 15 8.154 2.476 -5.120 1.00 0.00 C ATOM 212 CE LYS A 15 7.667 1.685 -6.339 1.00 0.00 C ATOM 213 NZ LYS A 15 7.883 0.226 -6.113 1.00 0.00 N ATOM 0 H LYS A 15 5.276 2.794 -1.915 1.00 0.00 H new ATOM 0 HA LYS A 15 8.020 1.936 -1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.738 4.374 -2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.422 3.927 -3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.873 1.550 -3.644 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.104 2.847 -4.537 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.443 3.483 -5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.040 2.003 -4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.609 1.883 -6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.203 2.008 -7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.233 -0.319 -6.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.865 -0.021 -6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.702 -0.001 -5.114 1.00 0.00 H new ATOM 227 N SER A 16 7.090 4.724 -0.100 1.00 0.00 N ATOM 228 CA SER A 16 7.523 5.686 0.963 1.00 0.00 C ATOM 229 C SER A 16 7.868 4.917 2.249 1.00 0.00 C ATOM 230 O SER A 16 8.691 5.351 3.035 1.00 0.00 O ATOM 231 CB SER A 16 6.403 6.701 1.239 1.00 0.00 C ATOM 232 OG SER A 16 5.293 6.051 1.852 1.00 0.00 O ATOM 0 H SER A 16 6.143 4.868 -0.451 1.00 0.00 H new ATOM 0 HA SER A 16 8.408 6.223 0.622 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.773 7.495 1.888 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.090 7.171 0.307 1.00 0.00 H new ATOM 0 HG SER A 16 5.087 5.226 1.365 1.00 0.00 H new ATOM 238 N ILE A 17 7.254 3.770 2.459 1.00 0.00 N ATOM 239 CA ILE A 17 7.554 2.960 3.680 1.00 0.00 C ATOM 240 C ILE A 17 8.820 2.120 3.428 1.00 0.00 C ATOM 241 O ILE A 17 8.921 1.451 2.414 1.00 0.00 O ATOM 242 CB ILE A 17 6.371 2.031 3.986 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.095 2.863 4.159 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.646 1.256 5.276 1.00 0.00 C ATOM 245 CD1 ILE A 17 3.884 2.038 3.723 1.00 0.00 C ATOM 0 H ILE A 17 6.558 3.364 1.834 1.00 0.00 H new ATOM 0 HA ILE A 17 7.716 3.623 4.530 1.00 0.00 H new ATOM 0 HB ILE A 17 6.242 1.331 3.160 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.985 3.167 5.200 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.160 3.775 3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.805 0.597 5.491 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.552 0.661 5.157 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.778 1.957 6.100 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.977 2.630 3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.994 1.756 2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.817 1.139 4.336 1.00 0.00 H new ATOM 257 N PRO A 18 9.750 2.188 4.357 1.00 0.00 N ATOM 258 CA PRO A 18 11.030 1.453 4.265 1.00 0.00 C ATOM 259 C PRO A 18 10.848 -0.034 4.608 1.00 0.00 C ATOM 260 O PRO A 18 10.131 -0.389 5.529 1.00 0.00 O ATOM 261 CB PRO A 18 11.919 2.149 5.301 1.00 0.00 C ATOM 262 CG PRO A 18 10.965 2.840 6.304 1.00 0.00 C ATOM 263 CD PRO A 18 9.611 3.000 5.585 1.00 0.00 C ATOM 0 HA PRO A 18 11.452 1.470 3.260 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.560 1.429 5.809 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.574 2.878 4.823 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.855 2.242 7.209 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.359 3.810 6.608 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.787 2.646 6.205 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.407 4.045 5.350 1.00 0.00 H new ATOM 271 N GLY A 19 11.499 -0.901 3.867 1.00 0.00 N ATOM 272 CA GLY A 19 11.384 -2.368 4.128 1.00 0.00 C ATOM 273 C GLY A 19 10.382 -3.008 3.156 1.00 0.00 C ATOM 274 O GLY A 19 10.383 -4.211 2.969 1.00 0.00 O ATOM 0 H GLY A 19 12.108 -0.651 3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.360 -2.841 4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.062 -2.537 5.156 1.00 0.00 H new ATOM 278 N ARG A 20 9.531 -2.220 2.538 1.00 0.00 N ATOM 279 CA ARG A 20 8.530 -2.787 1.580 1.00 0.00 C ATOM 280 C ARG A 20 8.896 -2.370 0.152 1.00 0.00 C ATOM 281 O ARG A 20 9.393 -1.282 -0.077 1.00 0.00 O ATOM 282 CB ARG A 20 7.121 -2.263 1.905 1.00 0.00 C ATOM 283 CG ARG A 20 6.962 -2.023 3.412 1.00 0.00 C ATOM 284 CD ARG A 20 6.819 -3.362 4.137 1.00 0.00 C ATOM 285 NE ARG A 20 6.924 -3.142 5.608 1.00 0.00 N ATOM 286 CZ ARG A 20 7.892 -3.697 6.286 1.00 0.00 C ATOM 287 NH1 ARG A 20 9.038 -3.081 6.405 1.00 0.00 N ATOM 288 NH2 ARG A 20 7.716 -4.870 6.839 1.00 0.00 N ATOM 0 H ARG A 20 9.488 -1.208 2.657 1.00 0.00 H new ATOM 0 HA ARG A 20 8.539 -3.873 1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.940 -1.335 1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.374 -2.981 1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.826 -1.481 3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.086 -1.402 3.600 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.860 -3.819 3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.594 -4.053 3.805 1.00 0.00 H new ATOM 0 HE ARG A 20 6.238 -2.557 6.085 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.175 -2.169 5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.796 -3.512 6.934 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.822 -5.351 6.740 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.473 -5.303 7.368 1.00 0.00 H new ATOM 302 N CYS A 21 8.637 -3.222 -0.815 1.00 0.00 N ATOM 303 CA CYS A 21 8.954 -2.874 -2.237 1.00 0.00 C ATOM 304 C CYS A 21 7.669 -2.438 -2.953 1.00 0.00 C ATOM 305 O CYS A 21 7.622 -1.392 -3.577 1.00 0.00 O ATOM 306 CB CYS A 21 9.554 -4.089 -2.952 1.00 0.00 C ATOM 307 SG CYS A 21 11.203 -3.661 -3.567 1.00 0.00 S ATOM 0 H CYS A 21 8.220 -4.143 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 21 9.677 -2.059 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.616 -4.935 -2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.912 -4.394 -3.778 1.00 0.00 H new ATOM 312 N GLY A 22 6.629 -3.232 -2.860 1.00 0.00 N ATOM 313 CA GLY A 22 5.335 -2.879 -3.520 1.00 0.00 C ATOM 314 C GLY A 22 4.177 -3.182 -2.564 1.00 0.00 C ATOM 315 O GLY A 22 4.386 -3.592 -1.433 1.00 0.00 O ATOM 0 H GLY A 22 6.623 -4.116 -2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.329 -1.824 -3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.218 -3.447 -4.443 1.00 0.00 H new ATOM 319 N GLY A 23 2.957 -2.989 -3.005 1.00 0.00 N ATOM 320 CA GLY A 23 1.789 -3.270 -2.113 1.00 0.00 C ATOM 321 C GLY A 23 0.476 -3.245 -2.904 1.00 0.00 C ATOM 322 O GLY A 23 0.456 -3.030 -4.104 1.00 0.00 O ATOM 0 H GLY A 23 2.721 -2.651 -3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.914 -4.244 -1.640 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.751 -2.530 -1.314 1.00 0.00 H new ATOM 326 N TYR A 24 -0.620 -3.471 -2.220 1.00 0.00 N ATOM 327 CA TYR A 24 -1.958 -3.478 -2.888 1.00 0.00 C ATOM 328 C TYR A 24 -3.045 -3.070 -1.880 1.00 0.00 C ATOM 329 O TYR A 24 -2.851 -3.145 -0.679 1.00 0.00 O ATOM 330 CB TYR A 24 -2.253 -4.892 -3.410 1.00 0.00 C ATOM 331 CG TYR A 24 -2.430 -5.840 -2.242 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.310 -6.401 -1.614 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.716 -6.147 -1.783 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.480 -7.266 -0.528 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.884 -7.014 -0.699 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.766 -7.573 -0.070 1.00 0.00 C ATOM 337 OH TYR A 24 -2.934 -8.426 1.002 1.00 0.00 O ATOM 0 H TYR A 24 -0.644 -3.653 -1.217 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.953 -2.770 -3.717 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.154 -4.883 -4.024 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.437 -5.233 -4.047 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.317 -6.166 -1.968 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.579 -5.714 -2.266 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.617 -7.698 -0.042 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.877 -7.252 -0.347 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.890 -8.530 1.190 1.00 0.00 H new ATOM 347 N CYS A 25 -4.194 -2.657 -2.363 1.00 0.00 N ATOM 348 CA CYS A 25 -5.302 -2.264 -1.440 1.00 0.00 C ATOM 349 C CYS A 25 -6.071 -3.523 -1.028 1.00 0.00 C ATOM 350 O CYS A 25 -6.641 -4.212 -1.860 1.00 0.00 O ATOM 351 CB CYS A 25 -6.252 -1.289 -2.143 1.00 0.00 C ATOM 352 SG CYS A 25 -5.428 0.309 -2.370 1.00 0.00 S ATOM 0 H CYS A 25 -4.410 -2.576 -3.357 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.887 -1.775 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.555 -1.694 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.159 -1.161 -1.553 1.00 0.00 H new ATOM 357 N GLY A 26 -6.079 -3.834 0.246 1.00 0.00 N ATOM 358 CA GLY A 26 -6.797 -5.055 0.725 1.00 0.00 C ATOM 359 C GLY A 26 -6.612 -5.201 2.238 1.00 0.00 C ATOM 360 O GLY A 26 -5.567 -4.882 2.778 1.00 0.00 O ATOM 0 H GLY A 26 -5.617 -3.292 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.858 -4.983 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.413 -5.938 0.215 1.00 0.00 H new ATOM 364 N GLY A 27 -7.624 -5.680 2.922 1.00 0.00 N ATOM 365 CA GLY A 27 -7.530 -5.849 4.403 1.00 0.00 C ATOM 366 C GLY A 27 -8.751 -5.209 5.060 1.00 0.00 C ATOM 367 O GLY A 27 -9.616 -5.891 5.578 1.00 0.00 O ATOM 0 H GLY A 27 -8.515 -5.962 2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.478 -6.908 4.658 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.617 -5.386 4.777 1.00 0.00 H new ATOM 371 N TRP A 28 -8.827 -3.901 5.030 1.00 0.00 N ATOM 372 CA TRP A 28 -9.989 -3.189 5.641 1.00 0.00 C ATOM 373 C TRP A 28 -10.847 -2.573 4.528 1.00 0.00 C ATOM 374 O TRP A 28 -10.609 -1.459 4.089 1.00 0.00 O ATOM 375 CB TRP A 28 -9.480 -2.089 6.582 1.00 0.00 C ATOM 376 CG TRP A 28 -10.627 -1.474 7.325 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.227 -2.011 8.414 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.317 -0.217 7.058 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.235 -1.162 8.833 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.330 -0.044 8.030 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.163 0.780 6.078 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.160 1.078 8.030 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -11.997 1.910 6.076 1.00 0.00 C ATOM 384 CH2 TRP A 28 -12.991 2.058 7.050 1.00 0.00 C ATOM 0 H TRP A 28 -8.127 -3.293 4.605 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.593 -3.893 6.213 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.762 -2.507 7.288 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.956 -1.324 6.009 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.962 -2.949 8.879 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -12.835 -1.341 9.638 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.399 0.676 5.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -13.927 1.187 8.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -11.871 2.669 5.318 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.627 2.930 7.044 1.00 0.00 H new ATOM 395 N HIS A 29 -11.845 -3.298 4.072 1.00 0.00 N ATOM 396 CA HIS A 29 -12.746 -2.786 2.989 1.00 0.00 C ATOM 397 C HIS A 29 -11.921 -2.421 1.744 1.00 0.00 C ATOM 398 O HIS A 29 -12.266 -1.515 1.004 1.00 0.00 O ATOM 399 CB HIS A 29 -13.493 -1.545 3.502 1.00 0.00 C ATOM 400 CG HIS A 29 -14.197 -1.876 4.790 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.414 -0.929 5.775 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.723 -3.049 5.273 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.042 -1.542 6.796 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.256 -2.835 6.541 1.00 0.00 N ATOM 0 H HIS A 29 -12.075 -4.233 4.409 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.463 -3.560 2.718 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -12.792 -0.725 3.659 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.215 -1.209 2.757 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.147 0.055 5.735 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.723 -3.993 4.749 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.337 -1.048 7.710 1.00 0.00 H new ATOM 412 N ARG A 30 -10.827 -3.119 1.517 1.00 0.00 N ATOM 413 CA ARG A 30 -9.953 -2.822 0.337 1.00 0.00 C ATOM 414 C ARG A 30 -9.494 -1.351 0.392 1.00 0.00 C ATOM 415 O ARG A 30 -9.193 -0.741 -0.620 1.00 0.00 O ATOM 416 CB ARG A 30 -10.728 -3.091 -0.960 1.00 0.00 C ATOM 417 CG ARG A 30 -9.752 -3.136 -2.140 1.00 0.00 C ATOM 418 CD ARG A 30 -10.268 -4.110 -3.199 1.00 0.00 C ATOM 419 NE ARG A 30 -9.731 -5.474 -2.923 1.00 0.00 N ATOM 420 CZ ARG A 30 -9.851 -6.416 -3.817 1.00 0.00 C ATOM 421 NH1 ARG A 30 -8.940 -6.554 -4.744 1.00 0.00 N ATOM 422 NH2 ARG A 30 -10.881 -7.220 -3.783 1.00 0.00 N ATOM 0 H ARG A 30 -10.503 -3.887 2.105 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.075 -3.467 0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.267 -4.035 -0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.472 -2.311 -1.120 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.641 -2.141 -2.571 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.765 -3.447 -1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.358 -4.128 -3.192 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.961 -3.781 -4.192 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.270 -5.670 -2.035 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.137 -5.926 -4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.032 -7.290 -5.444 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.590 -7.110 -3.058 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.976 -7.957 -4.482 1.00 0.00 H new ATOM 436 N LEU A 31 -9.437 -0.784 1.577 1.00 0.00 N ATOM 437 CA LEU A 31 -9.002 0.636 1.727 1.00 0.00 C ATOM 438 C LEU A 31 -7.618 0.691 2.394 1.00 0.00 C ATOM 439 O LEU A 31 -6.923 1.686 2.300 1.00 0.00 O ATOM 440 CB LEU A 31 -10.017 1.392 2.590 1.00 0.00 C ATOM 441 CG LEU A 31 -11.314 1.594 1.799 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.462 1.893 2.764 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.145 2.768 0.830 1.00 0.00 C ATOM 0 H LEU A 31 -9.676 -1.252 2.451 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.943 1.099 0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.220 0.834 3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.608 2.357 2.890 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.539 0.687 1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.384 2.036 2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.585 1.058 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.237 2.798 3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.068 2.911 0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.918 3.674 1.392 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.329 2.555 0.140 1.00 0.00 H new ATOM 455 N ARG A 32 -7.212 -0.370 3.060 1.00 0.00 N ATOM 456 CA ARG A 32 -5.877 -0.382 3.723 1.00 0.00 C ATOM 457 C ARG A 32 -4.811 -0.802 2.705 1.00 0.00 C ATOM 458 O ARG A 32 -5.046 -1.656 1.867 1.00 0.00 O ATOM 459 CB ARG A 32 -5.898 -1.381 4.884 1.00 0.00 C ATOM 460 CG ARG A 32 -5.012 -0.869 6.023 1.00 0.00 C ATOM 461 CD ARG A 32 -5.891 -0.433 7.196 1.00 0.00 C ATOM 462 NE ARG A 32 -5.066 0.316 8.188 1.00 0.00 N ATOM 463 CZ ARG A 32 -5.616 1.235 8.933 1.00 0.00 C ATOM 464 NH1 ARG A 32 -6.357 0.888 9.955 1.00 0.00 N ATOM 465 NH2 ARG A 32 -5.423 2.499 8.660 1.00 0.00 N ATOM 0 H ARG A 32 -7.754 -1.227 3.169 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.645 0.613 4.103 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.919 -1.519 5.239 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.544 -2.355 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.323 -1.651 6.342 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.406 -0.031 5.678 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.707 0.195 6.838 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.343 -1.305 7.668 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.072 0.110 8.284 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.503 -0.099 10.167 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.788 1.605 10.539 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.843 2.766 7.865 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.853 3.218 9.242 1.00 0.00 H new ATOM 479 N CYS A 33 -3.646 -0.206 2.774 1.00 0.00 N ATOM 480 CA CYS A 33 -2.556 -0.561 1.814 1.00 0.00 C ATOM 481 C CYS A 33 -1.654 -1.637 2.428 1.00 0.00 C ATOM 482 O CYS A 33 -0.931 -1.387 3.378 1.00 0.00 O ATOM 483 CB CYS A 33 -1.725 0.685 1.497 1.00 0.00 C ATOM 484 SG CYS A 33 -2.409 1.506 0.038 1.00 0.00 S ATOM 0 H CYS A 33 -3.403 0.513 3.456 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.999 -0.945 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.731 1.366 2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.686 0.407 1.318 1.00 0.00 H new ATOM 489 N THR A 34 -1.695 -2.832 1.888 1.00 0.00 N ATOM 490 CA THR A 34 -0.847 -3.937 2.425 1.00 0.00 C ATOM 491 C THR A 34 0.427 -4.057 1.574 1.00 0.00 C ATOM 492 O THR A 34 0.380 -4.430 0.413 1.00 0.00 O ATOM 493 CB THR A 34 -1.641 -5.251 2.381 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.781 -5.144 3.226 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.757 -6.405 2.863 1.00 0.00 C ATOM 0 H THR A 34 -2.283 -3.088 1.095 1.00 0.00 H new ATOM 0 HA THR A 34 -0.567 -3.725 3.457 1.00 0.00 H new ATOM 0 HB THR A 34 -1.961 -5.445 1.357 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.587 -5.050 2.677 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.324 -7.336 2.830 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.116 -6.489 2.216 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.434 -6.213 3.886 1.00 0.00 H new ATOM 503 N CYS A 35 1.564 -3.737 2.150 1.00 0.00 N ATOM 504 CA CYS A 35 2.853 -3.822 1.392 1.00 0.00 C ATOM 505 C CYS A 35 3.599 -5.110 1.775 1.00 0.00 C ATOM 506 O CYS A 35 3.373 -5.683 2.826 1.00 0.00 O ATOM 507 CB CYS A 35 3.733 -2.608 1.717 1.00 0.00 C ATOM 508 SG CYS A 35 2.719 -1.106 1.788 1.00 0.00 S ATOM 0 H CYS A 35 1.653 -3.420 3.115 1.00 0.00 H new ATOM 0 HA CYS A 35 2.634 -3.833 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.239 -2.760 2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.508 -2.497 0.959 1.00 0.00 H new ATOM 513 N TYR A 36 4.489 -5.564 0.925 1.00 0.00 N ATOM 514 CA TYR A 36 5.257 -6.816 1.224 1.00 0.00 C ATOM 515 C TYR A 36 6.765 -6.529 1.215 1.00 0.00 C ATOM 516 O TYR A 36 7.224 -5.554 0.641 1.00 0.00 O ATOM 517 CB TYR A 36 4.933 -7.903 0.184 1.00 0.00 C ATOM 518 CG TYR A 36 4.696 -7.281 -1.176 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.779 -6.994 -2.016 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.391 -6.994 -1.594 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.557 -6.418 -3.272 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.168 -6.418 -2.848 1.00 0.00 C ATOM 523 CZ TYR A 36 4.252 -6.129 -3.689 1.00 0.00 C ATOM 524 OH TYR A 36 4.037 -5.558 -4.929 1.00 0.00 O ATOM 0 H TYR A 36 4.718 -5.121 0.035 1.00 0.00 H new ATOM 0 HA TYR A 36 4.966 -7.170 2.213 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.755 -8.616 0.126 1.00 0.00 H new ATOM 0 HB3 TYR A 36 4.049 -8.460 0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.786 -7.217 -1.695 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.556 -7.218 -0.947 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.392 -6.196 -3.920 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.161 -6.196 -3.169 1.00 0.00 H new ATOM 0 HH TYR A 36 3.076 -5.423 -5.065 1.00 0.00 H new ATOM 534 N ARG A 37 7.537 -7.380 1.853 1.00 0.00 N ATOM 535 CA ARG A 37 9.022 -7.187 1.904 1.00 0.00 C ATOM 536 C ARG A 37 9.623 -7.305 0.498 1.00 0.00 C ATOM 537 O ARG A 37 9.054 -7.923 -0.385 1.00 0.00 O ATOM 538 CB ARG A 37 9.646 -8.259 2.805 1.00 0.00 C ATOM 539 CG ARG A 37 9.165 -8.073 4.249 1.00 0.00 C ATOM 540 CD ARG A 37 9.042 -9.441 4.924 1.00 0.00 C ATOM 541 NE ARG A 37 7.899 -9.426 5.885 1.00 0.00 N ATOM 542 CZ ARG A 37 6.764 -9.993 5.564 1.00 0.00 C ATOM 543 NH1 ARG A 37 6.730 -11.266 5.272 1.00 0.00 N ATOM 544 NH2 ARG A 37 5.664 -9.286 5.538 1.00 0.00 N ATOM 0 H ARG A 37 7.197 -8.207 2.344 1.00 0.00 H new ATOM 0 HA ARG A 37 9.233 -6.194 2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.373 -9.251 2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.733 -8.193 2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.866 -7.445 4.799 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.202 -7.562 4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.888 -10.216 4.173 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.967 -9.684 5.447 1.00 0.00 H new ATOM 0 HE ARG A 37 8.003 -8.973 6.793 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.588 -11.817 5.294 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.846 -11.708 5.022 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.691 -8.293 5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.779 -9.728 5.288 1.00 0.00 H new ATOM 558 N CYS A 38 10.776 -6.717 0.294 1.00 0.00 N ATOM 559 CA CYS A 38 11.439 -6.788 -1.043 1.00 0.00 C ATOM 560 C CYS A 38 12.461 -7.931 -1.052 1.00 0.00 C ATOM 561 O CYS A 38 13.421 -7.923 -0.300 1.00 0.00 O ATOM 562 CB CYS A 38 12.151 -5.467 -1.340 1.00 0.00 C ATOM 563 SG CYS A 38 12.330 -5.278 -3.131 1.00 0.00 S ATOM 0 H CYS A 38 11.288 -6.189 1.000 1.00 0.00 H new ATOM 0 HA CYS A 38 10.683 -6.970 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.582 -4.633 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 38 13.130 -5.452 -0.861 1.00 0.00 H new