USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 CYS N :NH3+ -139:sc= 0.238 (180deg=0.00969) USER MOD Single : A 4 LYS NZ :NH3+ 143:sc= 0.525 (180deg=0.0502) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00886 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 176:sc= 0.561 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.794 1.627 -5.715 1.00 0.00 N ATOM 2 CA CYS A 1 6.763 1.863 -4.679 1.00 0.00 C ATOM 3 C CYS A 1 5.549 2.661 -5.224 1.00 0.00 C ATOM 4 O CYS A 1 5.363 2.878 -6.426 1.00 0.00 O ATOM 5 CB CYS A 1 7.420 2.496 -3.443 1.00 0.00 C ATOM 6 SG CYS A 1 8.216 4.062 -3.810 1.00 0.00 S ATOM 0 H1 CYS A 1 8.160 0.658 -5.626 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.374 1.753 -6.658 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.573 2.304 -5.590 1.00 0.00 H new ATOM 0 HA CYS A 1 6.337 0.908 -4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.664 2.649 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 1 8.157 1.805 -3.034 1.00 0.00 H new ATOM 13 N ILE A 2 4.690 3.025 -4.260 1.00 0.00 N ATOM 14 CA ILE A 2 3.378 3.666 -4.503 1.00 0.00 C ATOM 15 C ILE A 2 3.278 5.054 -3.776 1.00 0.00 C ATOM 16 O ILE A 2 3.683 5.136 -2.613 1.00 0.00 O ATOM 17 CB ILE A 2 2.238 2.692 -4.074 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.288 1.280 -4.739 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.802 3.251 -4.295 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.513 0.259 -3.922 1.00 0.00 C ATOM 0 H ILE A 2 4.886 2.882 -3.269 1.00 0.00 H new ATOM 0 HA ILE A 2 3.270 3.871 -5.568 1.00 0.00 H new ATOM 0 HB ILE A 2 2.440 2.592 -3.008 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.873 1.334 -5.746 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.325 0.959 -4.838 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.070 2.511 -3.971 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.675 4.166 -3.716 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.655 3.468 -5.353 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.566 -0.714 -4.410 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.945 0.188 -2.924 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.471 0.570 -3.845 1.00 0.00 H new ATOM 32 N PRO A 3 2.686 6.139 -4.365 1.00 0.00 N ATOM 33 CA PRO A 3 2.468 7.427 -3.646 1.00 0.00 C ATOM 34 C PRO A 3 1.331 7.339 -2.572 1.00 0.00 C ATOM 35 O PRO A 3 0.636 6.323 -2.469 1.00 0.00 O ATOM 36 CB PRO A 3 2.173 8.379 -4.822 1.00 0.00 C ATOM 37 CG PRO A 3 1.507 7.524 -5.902 1.00 0.00 C ATOM 38 CD PRO A 3 2.092 6.121 -5.718 1.00 0.00 C ATOM 0 HA PRO A 3 3.309 7.757 -3.036 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.518 9.193 -4.510 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.091 8.834 -5.195 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.423 7.517 -5.787 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.719 7.912 -6.898 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.320 5.356 -5.802 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.842 5.902 -6.477 1.00 0.00 H new ATOM 46 N LYS A 4 1.143 8.390 -1.751 1.00 0.00 N ATOM 47 CA LYS A 4 0.159 8.343 -0.631 1.00 0.00 C ATOM 48 C LYS A 4 -1.299 8.462 -1.131 1.00 0.00 C ATOM 49 O LYS A 4 -1.643 9.142 -2.103 1.00 0.00 O ATOM 50 CB LYS A 4 0.468 9.383 0.459 1.00 0.00 C ATOM 51 CG LYS A 4 0.282 8.784 1.883 1.00 0.00 C ATOM 52 CD LYS A 4 0.144 9.924 2.873 1.00 0.00 C ATOM 53 CE LYS A 4 0.065 9.571 4.370 1.00 0.00 C ATOM 54 NZ LYS A 4 1.388 9.345 4.974 1.00 0.00 N ATOM 0 H LYS A 4 1.647 9.273 -1.832 1.00 0.00 H new ATOM 0 HA LYS A 4 0.262 7.359 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.491 9.740 0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.187 10.246 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.602 8.148 1.913 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.135 8.157 2.144 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.992 10.595 2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.753 10.486 2.614 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.439 10.377 4.902 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.544 8.676 4.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.396 9.720 5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.590 8.325 4.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.115 9.830 4.410 1.00 0.00 H new ATOM 68 N TRP A 5 -2.121 7.708 -0.396 1.00 0.00 N ATOM 69 CA TRP A 5 -3.575 7.474 -0.662 1.00 0.00 C ATOM 70 C TRP A 5 -3.839 6.982 -2.123 1.00 0.00 C ATOM 71 O TRP A 5 -4.584 7.563 -2.918 1.00 0.00 O ATOM 72 CB TRP A 5 -4.434 8.708 -0.241 1.00 0.00 C ATOM 73 CG TRP A 5 -4.445 8.868 1.290 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.310 9.280 2.012 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.258 8.232 2.211 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.376 8.911 3.361 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.599 8.266 3.469 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.430 7.450 2.037 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.121 7.531 4.560 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.935 6.752 3.134 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.292 6.793 4.377 1.00 0.00 C ATOM 0 H TRP A 5 -1.796 7.217 0.437 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.904 6.651 -0.028 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.034 9.610 -0.703 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.454 8.589 -0.606 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.482 9.819 1.576 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.686 9.078 4.093 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.920 7.397 1.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.622 7.541 5.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.838 6.170 3.023 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.709 6.244 5.209 1.00 0.00 H new ATOM 92 N ASN A 6 -3.142 5.876 -2.417 1.00 0.00 N ATOM 93 CA ASN A 6 -3.083 5.222 -3.734 1.00 0.00 C ATOM 94 C ASN A 6 -2.922 3.723 -3.425 1.00 0.00 C ATOM 95 O ASN A 6 -2.129 3.287 -2.585 1.00 0.00 O ATOM 96 CB ASN A 6 -1.974 5.830 -4.628 1.00 0.00 C ATOM 97 CG ASN A 6 -1.955 5.349 -6.092 1.00 0.00 C ATOM 98 OD1 ASN A 6 -1.721 4.179 -6.392 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.170 6.247 -7.035 1.00 0.00 N ATOM 0 H ASN A 6 -2.581 5.392 -1.716 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.981 5.380 -4.331 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.083 6.915 -4.623 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.007 5.605 -4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.143 5.972 -8.017 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.364 7.216 -6.782 1.00 0.00 H new ATOM 106 N ARG A 7 -3.694 2.952 -4.186 1.00 0.00 N ATOM 107 CA ARG A 7 -3.854 1.507 -3.994 1.00 0.00 C ATOM 108 C ARG A 7 -2.557 0.647 -3.970 1.00 0.00 C ATOM 109 O ARG A 7 -1.666 0.824 -4.802 1.00 0.00 O ATOM 110 CB ARG A 7 -4.876 1.013 -5.052 1.00 0.00 C ATOM 111 CG ARG A 7 -5.215 -0.467 -4.845 1.00 0.00 C ATOM 112 CD ARG A 7 -6.331 -1.019 -5.746 1.00 0.00 C ATOM 113 NE ARG A 7 -6.393 -2.496 -5.623 1.00 0.00 N ATOM 114 CZ ARG A 7 -7.170 -3.292 -6.380 1.00 0.00 C ATOM 115 NH1 ARG A 7 -8.053 -2.843 -7.269 1.00 0.00 N ATOM 116 NH2 ARG A 7 -7.046 -4.598 -6.236 1.00 0.00 N ATOM 0 H ARG A 7 -4.237 3.317 -4.968 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.216 1.361 -2.976 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.786 1.610 -4.989 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.468 1.159 -6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.313 -1.056 -5.011 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.505 -0.614 -3.805 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.288 -0.581 -5.464 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.146 -0.739 -6.783 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.806 -2.939 -4.916 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.171 -1.839 -7.408 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.611 -3.502 -7.811 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.376 -4.976 -5.566 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.620 -5.229 -6.795 1.00 0.00 H new ATOM 130 N CYS A 8 -2.559 -0.319 -3.026 1.00 0.00 N ATOM 131 CA CYS A 8 -1.503 -1.333 -2.881 1.00 0.00 C ATOM 132 C CYS A 8 -2.128 -2.760 -2.782 1.00 0.00 C ATOM 133 O CYS A 8 -3.354 -2.943 -2.772 1.00 0.00 O ATOM 134 CB CYS A 8 -0.596 -0.933 -1.692 1.00 0.00 C ATOM 135 SG CYS A 8 -1.328 -1.125 -0.088 1.00 0.00 S ATOM 0 H CYS A 8 -3.305 -0.414 -2.337 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.863 -1.373 -3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.314 -1.531 -1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.299 0.108 -1.816 1.00 0.00 H new ATOM 140 N GLY A 9 -1.265 -3.789 -2.745 1.00 0.00 N ATOM 141 CA GLY A 9 -1.703 -5.183 -2.616 1.00 0.00 C ATOM 142 C GLY A 9 -0.521 -6.168 -2.587 1.00 0.00 C ATOM 143 O GLY A 9 -0.324 -6.803 -3.620 1.00 0.00 O ATOM 0 H GLY A 9 -0.253 -3.677 -2.803 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.288 -5.294 -1.703 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.361 -5.433 -3.448 1.00 0.00 H new ATOM 147 N PRO A 10 0.263 -6.368 -1.489 1.00 0.00 N ATOM 148 CA PRO A 10 1.466 -7.250 -1.486 1.00 0.00 C ATOM 149 C PRO A 10 1.340 -8.749 -1.803 1.00 0.00 C ATOM 150 O PRO A 10 2.273 -9.333 -2.361 1.00 0.00 O ATOM 151 CB PRO A 10 2.011 -7.102 -0.052 1.00 0.00 C ATOM 152 CG PRO A 10 0.868 -6.512 0.776 1.00 0.00 C ATOM 153 CD PRO A 10 0.074 -5.663 -0.209 1.00 0.00 C ATOM 0 HA PRO A 10 2.084 -6.918 -2.320 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.324 -8.066 0.348 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.884 -6.450 -0.032 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.249 -7.296 1.211 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.247 -5.910 1.602 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.979 -5.605 0.067 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.449 -4.641 -0.253 1.00 0.00 H new ATOM 161 N LYS A 11 0.226 -9.378 -1.411 1.00 0.00 N ATOM 162 CA LYS A 11 -0.060 -10.772 -1.786 1.00 0.00 C ATOM 163 C LYS A 11 -0.264 -10.981 -3.337 1.00 0.00 C ATOM 164 O LYS A 11 -0.196 -12.118 -3.809 1.00 0.00 O ATOM 165 CB LYS A 11 -1.279 -11.222 -0.960 1.00 0.00 C ATOM 166 CG LYS A 11 -1.260 -11.201 0.590 1.00 0.00 C ATOM 167 CD LYS A 11 -0.185 -12.066 1.285 1.00 0.00 C ATOM 168 CE LYS A 11 1.155 -11.346 1.539 1.00 0.00 C ATOM 169 NZ LYS A 11 2.108 -12.216 2.250 1.00 0.00 N ATOM 0 H LYS A 11 -0.495 -8.945 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 11 0.805 -11.394 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.120 -10.605 -1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.505 -12.245 -1.260 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.127 -10.169 0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.238 -11.524 0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.580 -12.416 2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.002 -12.949 0.674 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.586 -11.032 0.589 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.979 -10.443 2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.999 -11.702 2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.705 -12.495 3.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.294 -13.066 1.680 1.00 0.00 H new ATOM 183 N MET A 12 -0.493 -9.881 -4.098 1.00 0.00 N ATOM 184 CA MET A 12 -0.580 -9.838 -5.556 1.00 0.00 C ATOM 185 C MET A 12 0.755 -9.264 -6.139 1.00 0.00 C ATOM 186 O MET A 12 1.521 -10.007 -6.758 1.00 0.00 O ATOM 187 CB MET A 12 -1.874 -9.063 -5.925 1.00 0.00 C ATOM 188 CG MET A 12 -2.276 -9.177 -7.398 1.00 0.00 C ATOM 189 SD MET A 12 -3.812 -8.267 -7.664 1.00 0.00 S ATOM 190 CE MET A 12 -4.054 -8.532 -9.431 1.00 0.00 C ATOM 0 H MET A 12 -0.627 -8.961 -3.678 1.00 0.00 H new ATOM 0 HA MET A 12 -0.673 -10.823 -6.013 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.693 -9.431 -5.307 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.736 -8.010 -5.678 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.487 -8.777 -8.035 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.407 -10.224 -7.672 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.967 -8.030 -9.753 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.204 -8.126 -9.980 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.138 -9.600 -9.631 1.00 0.00 H new ATOM 200 N ASP A 13 1.024 -7.959 -5.921 1.00 0.00 N ATOM 201 CA ASP A 13 2.181 -7.213 -6.489 1.00 0.00 C ATOM 202 C ASP A 13 3.560 -7.156 -5.791 1.00 0.00 C ATOM 203 O ASP A 13 4.562 -6.789 -6.413 1.00 0.00 O ATOM 204 CB ASP A 13 1.622 -5.795 -6.837 1.00 0.00 C ATOM 205 CG ASP A 13 1.013 -4.902 -5.725 1.00 0.00 C ATOM 206 OD1 ASP A 13 -0.037 -4.276 -5.873 1.00 0.00 O ATOM 207 OD2 ASP A 13 1.756 -4.887 -4.571 1.00 0.00 O ATOM 0 H ASP A 13 0.431 -7.375 -5.331 1.00 0.00 H new ATOM 0 HA ASP A 13 2.515 -7.822 -7.329 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.434 -5.231 -7.296 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.856 -5.928 -7.600 1.00 0.00 H new ATOM 213 N GLY A 14 3.582 -7.558 -4.537 1.00 0.00 N ATOM 214 CA GLY A 14 4.757 -7.536 -3.639 1.00 0.00 C ATOM 215 C GLY A 14 5.654 -6.294 -3.610 1.00 0.00 C ATOM 216 O GLY A 14 6.882 -6.410 -3.564 1.00 0.00 O ATOM 0 H GLY A 14 2.750 -7.930 -4.078 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.397 -7.704 -2.624 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.385 -8.388 -3.900 1.00 0.00 H new ATOM 220 N VAL A 15 5.001 -5.125 -3.618 1.00 0.00 N ATOM 221 CA VAL A 15 5.675 -3.831 -3.734 1.00 0.00 C ATOM 222 C VAL A 15 5.006 -2.806 -2.762 1.00 0.00 C ATOM 223 O VAL A 15 4.146 -2.036 -3.200 1.00 0.00 O ATOM 224 CB VAL A 15 5.729 -3.498 -5.270 1.00 0.00 C ATOM 225 CG1 VAL A 15 4.373 -3.232 -5.968 1.00 0.00 C ATOM 226 CG2 VAL A 15 6.669 -2.314 -5.546 1.00 0.00 C ATOM 0 H VAL A 15 3.986 -5.053 -3.544 1.00 0.00 H new ATOM 0 HA VAL A 15 6.712 -3.811 -3.399 1.00 0.00 H new ATOM 0 HB VAL A 15 6.107 -4.422 -5.708 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.543 -3.014 -7.022 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.738 -4.113 -5.877 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.882 -2.381 -5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.687 -2.106 -6.616 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.312 -1.434 -5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.675 -2.562 -5.207 1.00 0.00 H new ATOM 236 N PRO A 16 5.391 -2.731 -1.448 1.00 0.00 N ATOM 237 CA PRO A 16 4.884 -1.698 -0.502 1.00 0.00 C ATOM 238 C PRO A 16 5.025 -0.210 -0.930 1.00 0.00 C ATOM 239 O PRO A 16 5.613 0.127 -1.962 1.00 0.00 O ATOM 240 CB PRO A 16 5.676 -2.014 0.781 1.00 0.00 C ATOM 241 CG PRO A 16 5.855 -3.521 0.742 1.00 0.00 C ATOM 242 CD PRO A 16 6.077 -3.837 -0.739 1.00 0.00 C ATOM 0 HA PRO A 16 3.800 -1.765 -0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.636 -1.498 0.794 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.133 -1.700 1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.704 -3.837 1.348 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.977 -4.036 1.131 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.138 -3.871 -0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.656 -4.806 -1.008 1.00 0.00 H new ATOM 250 N CYS A 17 4.464 0.673 -0.098 1.00 0.00 N ATOM 251 CA CYS A 17 4.382 2.114 -0.384 1.00 0.00 C ATOM 252 C CYS A 17 5.732 2.855 -0.172 1.00 0.00 C ATOM 253 O CYS A 17 6.710 2.357 0.395 1.00 0.00 O ATOM 254 CB CYS A 17 3.243 2.635 0.442 1.00 0.00 C ATOM 255 SG CYS A 17 1.748 1.757 -0.019 1.00 0.00 S ATOM 0 H CYS A 17 4.052 0.410 0.797 1.00 0.00 H new ATOM 0 HA CYS A 17 4.184 2.300 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.451 2.496 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.118 3.706 0.280 1.00 0.00 H new ATOM 260 N CYS A 18 5.726 4.075 -0.713 1.00 0.00 N ATOM 261 CA CYS A 18 6.929 4.946 -0.795 1.00 0.00 C ATOM 262 C CYS A 18 7.300 5.629 0.534 1.00 0.00 C ATOM 263 O CYS A 18 6.536 6.479 0.973 1.00 0.00 O ATOM 264 CB CYS A 18 6.822 6.056 -1.876 1.00 0.00 C ATOM 265 SG CYS A 18 6.802 5.444 -3.568 1.00 0.00 S ATOM 0 H CYS A 18 4.889 4.500 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 18 7.713 4.240 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.913 6.632 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.661 6.742 -1.760 1.00 0.00 H new ATOM 270 N GLU A 19 8.488 5.366 1.117 1.00 0.00 N ATOM 271 CA GLU A 19 8.947 6.018 2.390 1.00 0.00 C ATOM 272 C GLU A 19 8.759 7.578 2.391 1.00 0.00 C ATOM 273 O GLU A 19 9.156 8.199 1.397 1.00 0.00 O ATOM 274 CB GLU A 19 10.413 5.629 2.713 1.00 0.00 C ATOM 275 CG GLU A 19 10.521 4.236 3.367 1.00 0.00 C ATOM 276 CD GLU A 19 11.964 3.745 3.500 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.654 3.932 4.501 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.390 3.078 2.380 1.00 0.00 O ATOM 0 H GLU A 19 9.161 4.703 0.733 1.00 0.00 H new ATOM 0 HA GLU A 19 8.302 5.636 3.182 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.000 5.643 1.795 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.846 6.375 3.380 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.062 4.269 4.355 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.953 3.518 2.775 1.00 0.00 H new ATOM 286 N PRO A 20 8.149 8.245 3.416 1.00 0.00 N ATOM 287 CA PRO A 20 7.707 7.636 4.715 1.00 0.00 C ATOM 288 C PRO A 20 6.429 6.730 4.806 1.00 0.00 C ATOM 289 O PRO A 20 6.065 6.297 5.904 1.00 0.00 O ATOM 290 CB PRO A 20 7.460 8.937 5.514 1.00 0.00 C ATOM 291 CG PRO A 20 6.832 9.891 4.491 1.00 0.00 C ATOM 292 CD PRO A 20 7.645 9.623 3.230 1.00 0.00 C ATOM 0 HA PRO A 20 8.450 6.904 5.033 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.794 8.765 6.360 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.389 9.340 5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.773 9.682 4.341 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.910 10.931 4.808 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.030 9.706 2.334 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.462 10.336 3.123 1.00 0.00 H new ATOM 300 N TYR A 21 5.770 6.438 3.677 1.00 0.00 N ATOM 301 CA TYR A 21 4.489 5.714 3.598 1.00 0.00 C ATOM 302 C TYR A 21 4.639 4.192 3.825 1.00 0.00 C ATOM 303 O TYR A 21 5.741 3.633 3.905 1.00 0.00 O ATOM 304 CB TYR A 21 3.787 6.003 2.221 1.00 0.00 C ATOM 305 CG TYR A 21 3.777 7.425 1.624 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.773 8.550 2.450 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.926 7.585 0.243 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.979 9.818 1.916 1.00 0.00 C ATOM 309 CE2 TYR A 21 4.157 8.853 -0.289 1.00 0.00 C ATOM 310 CZ TYR A 21 4.187 9.968 0.547 1.00 0.00 C ATOM 311 OH TYR A 21 4.411 11.212 0.019 1.00 0.00 O ATOM 0 H TYR A 21 6.125 6.708 2.759 1.00 0.00 H new ATOM 0 HA TYR A 21 3.864 6.086 4.410 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.249 5.348 1.482 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.748 5.689 2.319 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.609 8.435 3.511 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.862 6.728 -0.411 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.978 10.684 2.561 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.313 8.971 -1.351 1.00 0.00 H new ATOM 0 HH TYR A 21 4.538 11.138 -0.950 1.00 0.00 H new ATOM 321 N THR A 22 3.473 3.543 3.912 1.00 0.00 N ATOM 322 CA THR A 22 3.398 2.076 4.015 1.00 0.00 C ATOM 323 C THR A 22 1.970 1.648 3.592 1.00 0.00 C ATOM 324 O THR A 22 0.940 2.148 4.057 1.00 0.00 O ATOM 325 CB THR A 22 3.707 1.462 5.404 1.00 0.00 C ATOM 326 OG1 THR A 22 4.598 2.243 6.197 1.00 0.00 O ATOM 327 CG2 THR A 22 4.268 0.030 5.351 1.00 0.00 C ATOM 0 H THR A 22 2.565 4.008 3.913 1.00 0.00 H new ATOM 0 HA THR A 22 4.186 1.696 3.365 1.00 0.00 H new ATOM 0 HB THR A 22 2.722 1.445 5.871 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.746 1.798 7.057 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.457 -0.325 6.364 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.545 -0.626 4.866 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.200 0.025 4.785 1.00 0.00 H new ATOM 335 N CYS A 23 1.996 0.596 2.790 1.00 0.00 N ATOM 336 CA CYS A 23 0.803 -0.113 2.305 1.00 0.00 C ATOM 337 C CYS A 23 -0.083 -0.731 3.406 1.00 0.00 C ATOM 338 O CYS A 23 0.345 -1.652 4.112 1.00 0.00 O ATOM 339 CB CYS A 23 1.327 -1.249 1.397 1.00 0.00 C ATOM 340 SG CYS A 23 -0.036 -2.289 0.870 1.00 0.00 S ATOM 0 H CYS A 23 2.867 0.194 2.444 1.00 0.00 H new ATOM 0 HA CYS A 23 0.164 0.611 1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.831 -0.828 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.064 -1.845 1.935 1.00 0.00 H new ATOM 345 N THR A 24 -1.329 -0.230 3.508 1.00 0.00 N ATOM 346 CA THR A 24 -2.339 -0.838 4.427 1.00 0.00 C ATOM 347 C THR A 24 -3.157 -2.044 3.832 1.00 0.00 C ATOM 348 O THR A 24 -4.176 -2.449 4.401 1.00 0.00 O ATOM 349 CB THR A 24 -3.236 0.304 5.028 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.587 -0.062 6.358 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.555 0.653 4.300 1.00 0.00 C ATOM 0 H THR A 24 -1.666 0.576 2.982 1.00 0.00 H new ATOM 0 HA THR A 24 -1.791 -1.324 5.234 1.00 0.00 H new ATOM 0 HB THR A 24 -2.615 1.195 4.933 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.147 0.639 6.753 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.062 1.458 4.832 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.335 0.974 3.282 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.199 -0.226 4.272 1.00 0.00 H new ATOM 359 N SER A 25 -2.666 -2.646 2.735 1.00 0.00 N ATOM 360 CA SER A 25 -3.360 -3.708 1.991 1.00 0.00 C ATOM 361 C SER A 25 -2.802 -5.142 2.286 1.00 0.00 C ATOM 362 O SER A 25 -1.827 -5.362 3.013 1.00 0.00 O ATOM 363 CB SER A 25 -3.205 -3.393 0.494 1.00 0.00 C ATOM 364 OG SER A 25 -4.031 -4.207 -0.318 1.00 0.00 O ATOM 0 H SER A 25 -1.760 -2.403 2.335 1.00 0.00 H new ATOM 0 HA SER A 25 -4.404 -3.721 2.305 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.448 -2.345 0.319 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.164 -3.532 0.202 1.00 0.00 H new ATOM 0 HG SER A 25 -3.948 -3.927 -1.254 1.00 0.00 H new ATOM 370 N ASP A 26 -3.484 -6.111 1.667 1.00 0.00 N ATOM 371 CA ASP A 26 -3.109 -7.542 1.599 1.00 0.00 C ATOM 372 C ASP A 26 -3.276 -7.823 0.073 1.00 0.00 C ATOM 373 O ASP A 26 -2.303 -8.136 -0.608 1.00 0.00 O ATOM 374 CB ASP A 26 -3.917 -8.472 2.522 1.00 0.00 C ATOM 375 CG ASP A 26 -3.585 -8.335 4.013 1.00 0.00 C ATOM 376 OD1 ASP A 26 -4.219 -7.618 4.786 1.00 0.00 O ATOM 377 OD2 ASP A 26 -2.502 -9.096 4.374 1.00 0.00 O ATOM 0 H ASP A 26 -4.356 -5.918 1.174 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.107 -7.748 1.975 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.979 -8.271 2.379 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.744 -9.504 2.218 1.00 0.00 H new ATOM 383 N TYR A 27 -4.500 -7.638 -0.458 1.00 0.00 N ATOM 384 CA TYR A 27 -4.850 -7.714 -1.877 1.00 0.00 C ATOM 385 C TYR A 27 -5.352 -6.368 -2.493 1.00 0.00 C ATOM 386 O TYR A 27 -4.938 -6.011 -3.598 1.00 0.00 O ATOM 387 CB TYR A 27 -5.887 -8.836 -2.040 1.00 0.00 C ATOM 388 CG TYR A 27 -5.289 -10.240 -2.253 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.771 -10.606 -3.499 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.204 -11.141 -1.184 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.164 -11.847 -3.672 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.610 -12.388 -1.361 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.088 -12.739 -2.605 1.00 0.00 C ATOM 394 OH TYR A 27 -3.477 -13.955 -2.772 1.00 0.00 O ATOM 0 H TYR A 27 -5.307 -7.421 0.126 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.943 -7.933 -2.440 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.522 -8.857 -1.154 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.530 -8.598 -2.887 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.842 -9.922 -4.332 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.601 -10.867 -0.218 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.752 -12.118 -4.633 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.554 -13.082 -0.536 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.509 -14.456 -1.930 1.00 0.00 H new ATOM 404 N TYR A 28 -6.281 -5.674 -1.810 1.00 0.00 N ATOM 405 CA TYR A 28 -6.966 -4.473 -2.257 1.00 0.00 C ATOM 406 C TYR A 28 -7.058 -3.505 -1.041 1.00 0.00 C ATOM 407 O TYR A 28 -7.830 -3.712 -0.097 1.00 0.00 O ATOM 408 CB TYR A 28 -8.328 -4.907 -2.859 1.00 0.00 C ATOM 409 CG TYR A 28 -9.404 -5.611 -1.994 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.383 -7.001 -1.834 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.427 -4.871 -1.386 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.348 -7.638 -1.060 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.394 -5.509 -0.612 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.353 -6.892 -0.449 1.00 0.00 C ATOM 415 OH TYR A 28 -12.305 -7.519 0.313 1.00 0.00 O ATOM 0 H TYR A 28 -6.582 -5.963 -0.879 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.443 -3.929 -3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.791 -4.012 -3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.109 -5.571 -3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.612 -7.584 -2.315 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.466 -3.800 -1.518 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.318 -8.710 -0.933 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.175 -4.932 -0.139 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.931 -6.853 0.667 1.00 0.00 H new ATOM 425 N GLY A 29 -6.224 -2.462 -1.069 1.00 0.00 N ATOM 426 CA GLY A 29 -6.100 -1.491 0.027 1.00 0.00 C ATOM 427 C GLY A 29 -5.490 -0.197 -0.493 1.00 0.00 C ATOM 428 O GLY A 29 -5.885 0.286 -1.559 1.00 0.00 O ATOM 0 H GLY A 29 -5.610 -2.264 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.080 -1.292 0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.477 -1.903 0.821 1.00 0.00 H new ATOM 432 N ASN A 30 -4.601 0.412 0.306 1.00 0.00 N ATOM 433 CA ASN A 30 -3.959 1.705 -0.061 1.00 0.00 C ATOM 434 C ASN A 30 -2.857 2.192 0.916 1.00 0.00 C ATOM 435 O ASN A 30 -2.892 2.013 2.131 1.00 0.00 O ATOM 436 CB ASN A 30 -4.975 2.875 -0.309 1.00 0.00 C ATOM 437 CG ASN A 30 -6.185 3.025 0.636 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.083 3.531 1.754 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.342 2.564 0.178 1.00 0.00 N ATOM 0 H ASN A 30 -4.304 0.040 1.208 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.475 1.453 -1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.415 3.810 -0.278 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.360 2.767 -1.323 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.180 2.623 0.757 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.394 2.150 -0.753 1.00 0.00 H new ATOM 446 N CYS A 31 -1.896 2.907 0.313 1.00 0.00 N ATOM 447 CA CYS A 31 -0.772 3.570 1.004 1.00 0.00 C ATOM 448 C CYS A 31 -1.208 4.646 2.027 1.00 0.00 C ATOM 449 O CYS A 31 -2.035 5.520 1.744 1.00 0.00 O ATOM 450 CB CYS A 31 0.117 4.213 -0.057 1.00 0.00 C ATOM 451 SG CYS A 31 0.724 2.970 -1.175 1.00 0.00 S ATOM 0 H CYS A 31 -1.876 3.046 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.246 2.807 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.447 4.966 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.953 4.726 0.419 1.00 0.00 H new ATOM 456 N SER A 32 -0.628 4.538 3.225 1.00 0.00 N ATOM 457 CA SER A 32 -0.810 5.514 4.307 1.00 0.00 C ATOM 458 C SER A 32 0.456 5.441 5.180 1.00 0.00 C ATOM 459 O SER A 32 0.611 4.652 6.114 1.00 0.00 O ATOM 460 CB SER A 32 -2.112 5.285 5.080 1.00 0.00 C ATOM 461 OG SER A 32 -2.324 6.309 6.043 1.00 0.00 O ATOM 462 OXT SER A 32 1.404 6.342 4.777 1.00 0.00 O ATOM 0 H SER A 32 -0.013 3.764 3.475 1.00 0.00 H new ATOM 0 HA SER A 32 -0.923 6.524 3.914 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.951 5.257 4.385 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.077 4.316 5.577 1.00 0.00 H new ATOM 0 HG SER A 32 -3.162 6.140 6.521 1.00 0.00 H new TER 469 SER A 32