USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 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+ -138:sc= 0.304 (180deg=0.0241) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0.11) 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= -0.0268 USER MOD Single : A 24 THR OG1 : rot -53:sc= 0.00676 USER MOD Single : A 25 SER OG : rot 67:sc= -0.842 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= -0.376 X(o=-0.38,f=-0.68) USER MOD Single : A 32 SER OG : rot 112:sc= 0.584 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.149 1.804 -6.131 1.00 0.00 N ATOM 2 CA CYS A 1 6.139 1.994 -5.067 1.00 0.00 C ATOM 3 C CYS A 1 4.929 2.833 -5.551 1.00 0.00 C ATOM 4 O CYS A 1 4.710 3.067 -6.745 1.00 0.00 O ATOM 5 CB CYS A 1 6.826 2.532 -3.809 1.00 0.00 C ATOM 6 SG CYS A 1 7.686 4.080 -4.115 1.00 0.00 S ATOM 0 H1 CYS A 1 7.493 0.823 -6.112 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.719 2.002 -7.057 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.946 2.453 -5.973 1.00 0.00 H new ATOM 0 HA CYS A 1 5.698 1.033 -4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.082 2.680 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.535 1.791 -3.439 1.00 0.00 H new ATOM 13 N ILE A 2 4.110 3.217 -4.558 1.00 0.00 N ATOM 14 CA ILE A 2 2.800 3.874 -4.775 1.00 0.00 C ATOM 15 C ILE A 2 2.665 5.286 -4.080 1.00 0.00 C ATOM 16 O ILE A 2 3.160 5.434 -2.958 1.00 0.00 O ATOM 17 CB ILE A 2 1.694 2.875 -4.316 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.699 1.488 -5.041 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.249 3.430 -4.423 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.076 0.400 -4.175 1.00 0.00 C ATOM 0 H ILE A 2 4.336 3.081 -3.573 1.00 0.00 H new ATOM 0 HA ILE A 2 2.692 4.103 -5.835 1.00 0.00 H new ATOM 0 HB ILE A 2 1.971 2.733 -3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.150 1.565 -5.980 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.723 1.212 -5.292 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.458 2.672 -4.084 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.154 4.319 -3.800 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.034 3.689 -5.460 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.097 -0.549 -4.711 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.641 0.305 -3.248 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.044 0.664 -3.946 1.00 0.00 H new ATOM 32 N PRO A 3 1.936 6.306 -4.649 1.00 0.00 N ATOM 33 CA PRO A 3 1.670 7.616 -3.976 1.00 0.00 C ATOM 34 C PRO A 3 0.757 7.561 -2.698 1.00 0.00 C ATOM 35 O PRO A 3 0.325 6.487 -2.275 1.00 0.00 O ATOM 36 CB PRO A 3 1.021 8.452 -5.110 1.00 0.00 C ATOM 37 CG PRO A 3 1.297 7.727 -6.423 1.00 0.00 C ATOM 38 CD PRO A 3 1.397 6.261 -6.024 1.00 0.00 C ATOM 0 HA PRO A 3 2.590 8.032 -3.565 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.052 8.555 -4.946 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.438 9.459 -5.132 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.496 7.890 -7.144 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.219 8.078 -6.886 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.424 5.770 -6.056 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.055 5.708 -6.694 1.00 0.00 H new ATOM 46 N LYS A 4 0.454 8.732 -2.093 1.00 0.00 N ATOM 47 CA LYS A 4 -0.435 8.834 -0.899 1.00 0.00 C ATOM 48 C LYS A 4 -1.927 8.738 -1.312 1.00 0.00 C ATOM 49 O LYS A 4 -2.411 9.441 -2.206 1.00 0.00 O ATOM 50 CB LYS A 4 -0.101 10.111 -0.089 1.00 0.00 C ATOM 51 CG LYS A 4 -0.562 10.054 1.381 1.00 0.00 C ATOM 52 CD LYS A 4 0.200 9.261 2.441 1.00 0.00 C ATOM 53 CE LYS A 4 -0.458 9.250 3.839 1.00 0.00 C ATOM 54 NZ LYS A 4 -0.484 10.572 4.495 1.00 0.00 N ATOM 0 H LYS A 4 0.813 9.632 -2.412 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.252 7.988 -0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.976 10.276 -0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.567 10.969 -0.573 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.611 11.084 1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.582 9.670 1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.308 8.232 2.097 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.205 9.674 2.531 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.479 8.880 3.747 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.079 8.548 4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.939 10.488 5.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.489 10.919 4.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.021 11.241 3.907 1.00 0.00 H new ATOM 68 N TRP A 5 -2.621 7.817 -0.620 1.00 0.00 N ATOM 69 CA TRP A 5 -4.043 7.429 -0.859 1.00 0.00 C ATOM 70 C TRP A 5 -4.275 6.861 -2.299 1.00 0.00 C ATOM 71 O TRP A 5 -5.061 7.373 -3.104 1.00 0.00 O ATOM 72 CB TRP A 5 -5.067 8.553 -0.536 1.00 0.00 C ATOM 73 CG TRP A 5 -5.074 8.961 0.933 1.00 0.00 C ATOM 74 CD1 TRP A 5 -4.104 9.828 1.421 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.625 8.346 2.041 1.00 0.00 C ATOM 76 NE1 TRP A 5 -4.015 9.804 2.819 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.969 8.865 3.189 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.506 7.240 2.154 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.199 8.281 4.458 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.734 6.700 3.420 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.092 7.212 4.554 1.00 0.00 C ATOM 0 H TRP A 5 -2.202 7.297 0.151 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.231 6.627 -0.145 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.841 9.427 -1.147 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.065 8.217 -0.817 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.487 10.452 0.792 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.397 10.347 3.422 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.989 6.826 1.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.693 8.655 5.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.419 5.872 3.527 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.291 6.772 5.520 1.00 0.00 H new ATOM 92 N ASN A 6 -3.527 5.794 -2.598 1.00 0.00 N ATOM 93 CA ASN A 6 -3.508 5.117 -3.908 1.00 0.00 C ATOM 94 C ASN A 6 -3.358 3.619 -3.607 1.00 0.00 C ATOM 95 O ASN A 6 -2.591 3.189 -2.740 1.00 0.00 O ATOM 96 CB ASN A 6 -2.391 5.660 -4.842 1.00 0.00 C ATOM 97 CG ASN A 6 -2.698 6.998 -5.538 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.677 8.064 -4.925 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.962 6.971 -6.834 1.00 0.00 N ATOM 0 H ASN A 6 -2.899 5.362 -1.920 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.428 5.308 -4.461 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.478 5.776 -4.258 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.186 4.911 -5.607 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.151 7.840 -7.334 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.977 6.082 -7.333 1.00 0.00 H new ATOM 106 N ARG A 7 -4.093 2.823 -4.388 1.00 0.00 N ATOM 107 CA ARG A 7 -4.220 1.372 -4.171 1.00 0.00 C ATOM 108 C ARG A 7 -2.892 0.557 -4.101 1.00 0.00 C ATOM 109 O ARG A 7 -1.998 0.737 -4.930 1.00 0.00 O ATOM 110 CB ARG A 7 -5.191 0.823 -5.248 1.00 0.00 C ATOM 111 CG ARG A 7 -5.516 -0.646 -4.969 1.00 0.00 C ATOM 112 CD ARG A 7 -6.495 -1.311 -5.949 1.00 0.00 C ATOM 113 NE ARG A 7 -6.408 -2.788 -5.822 1.00 0.00 N ATOM 114 CZ ARG A 7 -7.129 -3.662 -6.548 1.00 0.00 C ATOM 115 NH1 ARG A 7 -8.061 -3.306 -7.429 1.00 0.00 N ATOM 116 NH2 ARG A 7 -6.899 -4.951 -6.372 1.00 0.00 N ATOM 0 H ARG A 7 -4.620 3.164 -5.192 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.614 1.235 -3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.109 1.411 -5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.743 0.922 -6.237 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.585 -1.212 -4.975 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.929 -0.723 -3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.512 -0.978 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.262 -1.010 -6.970 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.755 -3.167 -5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.264 -2.319 -7.586 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.572 -4.020 -7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.193 -5.256 -5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.428 -5.641 -6.906 1.00 0.00 H new ATOM 130 N CYS A 8 -2.877 -0.388 -3.135 1.00 0.00 N ATOM 131 CA CYS A 8 -1.786 -1.356 -2.938 1.00 0.00 C ATOM 132 C CYS A 8 -2.344 -2.809 -2.817 1.00 0.00 C ATOM 133 O CYS A 8 -3.542 -3.048 -2.616 1.00 0.00 O ATOM 134 CB CYS A 8 -0.981 -0.891 -1.700 1.00 0.00 C ATOM 135 SG CYS A 8 0.343 -2.047 -1.350 1.00 0.00 S ATOM 0 H CYS A 8 -3.636 -0.498 -2.462 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.117 -1.388 -3.798 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.568 0.102 -1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.642 -0.812 -0.837 1.00 0.00 H new ATOM 140 N GLY A 9 -1.436 -3.789 -2.953 1.00 0.00 N ATOM 141 CA GLY A 9 -1.748 -5.205 -2.759 1.00 0.00 C ATOM 142 C GLY A 9 -0.463 -6.061 -2.804 1.00 0.00 C ATOM 143 O GLY A 9 -0.081 -6.408 -3.920 1.00 0.00 O ATOM 0 H GLY A 9 -0.462 -3.615 -3.202 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.249 -5.344 -1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.440 -5.539 -3.532 1.00 0.00 H new ATOM 147 N PRO A 10 0.224 -6.450 -1.688 1.00 0.00 N ATOM 148 CA PRO A 10 1.401 -7.370 -1.730 1.00 0.00 C ATOM 149 C PRO A 10 1.182 -8.826 -2.184 1.00 0.00 C ATOM 150 O PRO A 10 2.041 -9.398 -2.859 1.00 0.00 O ATOM 151 CB PRO A 10 1.940 -7.339 -0.288 1.00 0.00 C ATOM 152 CG PRO A 10 0.818 -6.767 0.582 1.00 0.00 C ATOM 153 CD PRO A 10 -0.010 -5.885 -0.348 1.00 0.00 C ATOM 0 HA PRO A 10 2.074 -7.011 -2.508 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.217 -8.339 0.044 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.836 -6.722 -0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.210 -7.563 1.012 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.222 -6.190 1.414 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.067 -5.911 -0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.306 -4.843 -0.295 1.00 0.00 H new ATOM 161 N LYS A 11 0.069 -9.441 -1.773 1.00 0.00 N ATOM 162 CA LYS A 11 -0.334 -10.766 -2.272 1.00 0.00 C ATOM 163 C LYS A 11 -0.726 -10.747 -3.803 1.00 0.00 C ATOM 164 O LYS A 11 -0.780 -11.811 -4.427 1.00 0.00 O ATOM 165 CB LYS A 11 -1.503 -11.264 -1.395 1.00 0.00 C ATOM 166 CG LYS A 11 -1.288 -11.486 0.117 1.00 0.00 C ATOM 167 CD LYS A 11 -0.223 -12.548 0.468 1.00 0.00 C ATOM 168 CE LYS A 11 0.043 -12.715 1.976 1.00 0.00 C ATOM 169 NZ LYS A 11 -1.075 -13.345 2.705 1.00 0.00 N ATOM 0 H LYS A 11 -0.576 -9.041 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 11 0.513 -11.449 -2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.319 -10.550 -1.506 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.846 -12.209 -1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.000 -10.538 0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.237 -11.780 0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.538 -13.508 0.059 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.712 -12.283 -0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.941 -13.317 2.114 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.245 -11.737 2.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.830 -13.427 3.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.929 -12.761 2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.254 -14.292 2.314 1.00 0.00 H new ATOM 183 N MET A 12 -0.980 -9.546 -4.386 1.00 0.00 N ATOM 184 CA MET A 12 -1.241 -9.315 -5.808 1.00 0.00 C ATOM 185 C MET A 12 0.056 -8.961 -6.612 1.00 0.00 C ATOM 186 O MET A 12 0.258 -9.538 -7.684 1.00 0.00 O ATOM 187 CB MET A 12 -2.353 -8.233 -5.892 1.00 0.00 C ATOM 188 CG MET A 12 -2.951 -8.020 -7.286 1.00 0.00 C ATOM 189 SD MET A 12 -3.783 -9.522 -7.845 1.00 0.00 S ATOM 190 CE MET A 12 -4.383 -8.984 -9.458 1.00 0.00 C ATOM 0 H MET A 12 -1.007 -8.683 -3.843 1.00 0.00 H new ATOM 0 HA MET A 12 -1.588 -10.229 -6.291 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.156 -8.506 -5.207 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.943 -7.286 -5.541 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.658 -7.191 -7.263 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.164 -7.748 -7.990 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.922 -9.801 -9.937 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.052 -8.133 -9.332 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.538 -8.692 -10.082 1.00 0.00 H new ATOM 200 N ASP A 13 0.894 -8.008 -6.132 1.00 0.00 N ATOM 201 CA ASP A 13 2.112 -7.532 -6.850 1.00 0.00 C ATOM 202 C ASP A 13 3.416 -7.247 -6.053 1.00 0.00 C ATOM 203 O ASP A 13 4.376 -6.723 -6.626 1.00 0.00 O ATOM 204 CB ASP A 13 1.675 -6.331 -7.731 1.00 0.00 C ATOM 205 CG ASP A 13 2.485 -6.135 -9.022 1.00 0.00 C ATOM 206 OD1 ASP A 13 2.351 -6.848 -10.018 1.00 0.00 O ATOM 207 OD2 ASP A 13 3.363 -5.086 -8.937 1.00 0.00 O ATOM 0 H ASP A 13 0.747 -7.545 -5.235 1.00 0.00 H new ATOM 0 HA ASP A 13 2.461 -8.391 -7.424 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.625 -6.459 -7.996 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.745 -5.420 -7.136 1.00 0.00 H new ATOM 213 N GLY A 14 3.490 -7.683 -4.791 1.00 0.00 N ATOM 214 CA GLY A 14 4.651 -7.484 -3.876 1.00 0.00 C ATOM 215 C GLY A 14 5.366 -6.128 -3.918 1.00 0.00 C ATOM 216 O GLY A 14 6.596 -6.063 -3.973 1.00 0.00 O ATOM 0 H GLY A 14 2.729 -8.201 -4.352 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.306 -7.650 -2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.387 -8.258 -4.094 1.00 0.00 H new ATOM 220 N VAL A 15 4.541 -5.075 -3.877 1.00 0.00 N ATOM 221 CA VAL A 15 4.998 -3.698 -4.073 1.00 0.00 C ATOM 222 C VAL A 15 4.455 -2.750 -2.959 1.00 0.00 C ATOM 223 O VAL A 15 3.438 -2.085 -3.182 1.00 0.00 O ATOM 224 CB VAL A 15 4.656 -3.346 -5.570 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.143 -3.283 -5.910 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.337 -2.040 -6.008 1.00 0.00 C ATOM 0 H VAL A 15 3.539 -5.156 -3.707 1.00 0.00 H new ATOM 0 HA VAL A 15 6.072 -3.564 -3.948 1.00 0.00 H new ATOM 0 HB VAL A 15 5.054 -4.190 -6.134 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.017 -3.034 -6.964 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.684 -4.251 -5.709 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.664 -2.520 -5.297 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.080 -1.826 -7.046 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.996 -1.222 -5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.418 -2.145 -5.916 1.00 0.00 H new ATOM 236 N PRO A 16 5.119 -2.607 -1.771 1.00 0.00 N ATOM 237 CA PRO A 16 4.712 -1.617 -0.742 1.00 0.00 C ATOM 238 C PRO A 16 4.718 -0.133 -1.199 1.00 0.00 C ATOM 239 O PRO A 16 5.140 0.210 -2.308 1.00 0.00 O ATOM 240 CB PRO A 16 5.714 -1.873 0.397 1.00 0.00 C ATOM 241 CG PRO A 16 5.998 -3.357 0.294 1.00 0.00 C ATOM 242 CD PRO A 16 6.026 -3.637 -1.213 1.00 0.00 C ATOM 0 HA PRO A 16 3.667 -1.755 -0.464 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.621 -1.282 0.273 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.293 -1.612 1.368 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.948 -3.613 0.763 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.227 -3.945 0.793 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.033 -3.548 -1.619 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.678 -4.645 -1.441 1.00 0.00 H new ATOM 250 N CYS A 17 4.238 0.740 -0.310 1.00 0.00 N ATOM 251 CA CYS A 17 4.058 2.166 -0.616 1.00 0.00 C ATOM 252 C CYS A 17 5.378 2.970 -0.457 1.00 0.00 C ATOM 253 O CYS A 17 6.387 2.530 0.106 1.00 0.00 O ATOM 254 CB CYS A 17 2.910 2.640 0.226 1.00 0.00 C ATOM 255 SG CYS A 17 1.460 1.663 -0.172 1.00 0.00 S ATOM 0 H CYS A 17 3.964 0.483 0.638 1.00 0.00 H new ATOM 0 HA CYS A 17 3.809 2.331 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.152 2.542 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.716 3.696 0.040 1.00 0.00 H new ATOM 260 N CYS A 18 5.314 4.170 -1.036 1.00 0.00 N ATOM 261 CA CYS A 18 6.488 5.075 -1.167 1.00 0.00 C ATOM 262 C CYS A 18 6.888 5.781 0.138 1.00 0.00 C ATOM 263 O CYS A 18 6.108 6.604 0.600 1.00 0.00 O ATOM 264 CB CYS A 18 6.313 6.166 -2.256 1.00 0.00 C ATOM 265 SG CYS A 18 6.319 5.521 -3.936 1.00 0.00 S ATOM 0 H CYS A 18 4.455 4.554 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 18 7.283 4.388 -1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.375 6.693 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.113 6.899 -2.155 1.00 0.00 H new ATOM 270 N GLU A 19 8.116 5.566 0.667 1.00 0.00 N ATOM 271 CA GLU A 19 8.609 6.236 1.915 1.00 0.00 C ATOM 272 C GLU A 19 8.350 7.788 1.895 1.00 0.00 C ATOM 273 O GLU A 19 8.678 8.414 0.877 1.00 0.00 O ATOM 274 CB GLU A 19 10.101 5.903 2.149 1.00 0.00 C ATOM 275 CG GLU A 19 10.669 6.259 3.539 1.00 0.00 C ATOM 276 CD GLU A 19 12.147 5.889 3.690 1.00 0.00 C ATOM 277 OE1 GLU A 19 13.067 6.671 3.454 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.318 4.596 4.113 1.00 0.00 O ATOM 0 H GLU A 19 8.796 4.929 0.251 1.00 0.00 H new ATOM 0 HA GLU A 19 8.037 5.843 2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.244 4.835 1.984 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.691 6.424 1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.548 7.328 3.713 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.090 5.744 4.306 1.00 0.00 H new ATOM 286 N PRO A 20 7.758 8.436 2.935 1.00 0.00 N ATOM 287 CA PRO A 20 7.418 7.809 4.252 1.00 0.00 C ATOM 288 C PRO A 20 6.174 6.866 4.422 1.00 0.00 C ATOM 289 O PRO A 20 5.894 6.416 5.538 1.00 0.00 O ATOM 290 CB PRO A 20 7.182 9.106 5.066 1.00 0.00 C ATOM 291 CG PRO A 20 6.456 10.030 4.077 1.00 0.00 C ATOM 292 CD PRO A 20 7.212 9.799 2.775 1.00 0.00 C ATOM 0 HA PRO A 20 8.198 7.096 4.519 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.579 8.917 5.954 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.121 9.542 5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.401 9.771 3.983 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.502 11.073 4.391 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.553 9.869 1.910 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.003 10.535 2.634 1.00 0.00 H new ATOM 300 N TYR A 21 5.460 6.559 3.332 1.00 0.00 N ATOM 301 CA TYR A 21 4.189 5.807 3.322 1.00 0.00 C ATOM 302 C TYR A 21 4.360 4.294 3.572 1.00 0.00 C ATOM 303 O TYR A 21 5.471 3.754 3.640 1.00 0.00 O ATOM 304 CB TYR A 21 3.437 6.058 1.965 1.00 0.00 C ATOM 305 CG TYR A 21 3.369 7.467 1.344 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.478 8.610 2.137 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.332 7.596 -0.047 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.562 9.873 1.556 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.419 8.862 -0.627 1.00 0.00 C ATOM 310 CZ TYR A 21 3.559 9.994 0.171 1.00 0.00 C ATOM 311 OH TYR A 21 3.666 11.232 -0.408 1.00 0.00 O ATOM 0 H TYR A 21 5.758 6.835 2.396 1.00 0.00 H new ATOM 0 HA TYR A 21 3.597 6.182 4.157 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.892 5.403 1.222 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.410 5.719 2.102 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.497 8.514 3.213 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.236 6.719 -0.670 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.629 10.753 2.178 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.377 8.964 -1.701 1.00 0.00 H new ATOM 0 HH TYR A 21 3.649 11.140 -1.383 1.00 0.00 H new ATOM 321 N THR A 22 3.203 3.628 3.698 1.00 0.00 N ATOM 322 CA THR A 22 3.160 2.165 3.827 1.00 0.00 C ATOM 323 C THR A 22 1.737 1.679 3.445 1.00 0.00 C ATOM 324 O THR A 22 0.691 2.146 3.905 1.00 0.00 O ATOM 325 CB THR A 22 3.525 1.591 5.222 1.00 0.00 C ATOM 326 OG1 THR A 22 4.423 2.406 5.971 1.00 0.00 O ATOM 327 CG2 THR A 22 4.114 0.169 5.187 1.00 0.00 C ATOM 0 H THR A 22 2.288 4.078 3.713 1.00 0.00 H new ATOM 0 HA THR A 22 3.935 1.794 3.156 1.00 0.00 H new ATOM 0 HB THR A 22 2.554 1.569 5.717 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.605 1.983 6.836 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.341 -0.156 6.202 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.391 -0.514 4.741 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.028 0.168 4.593 1.00 0.00 H new ATOM 335 N CYS A 23 1.817 0.613 2.672 1.00 0.00 N ATOM 336 CA CYS A 23 0.689 -0.194 2.195 1.00 0.00 C ATOM 337 C CYS A 23 -0.163 -0.851 3.302 1.00 0.00 C ATOM 338 O CYS A 23 0.286 -1.792 3.968 1.00 0.00 O ATOM 339 CB CYS A 23 1.408 -1.274 1.350 1.00 0.00 C ATOM 340 SG CYS A 23 0.272 -2.421 0.594 1.00 0.00 S ATOM 0 H CYS A 23 2.714 0.261 2.337 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.040 0.419 1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.999 -0.789 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.104 -1.823 1.984 1.00 0.00 H new ATOM 345 N THR A 24 -1.399 -0.343 3.475 1.00 0.00 N ATOM 346 CA THR A 24 -2.382 -0.960 4.407 1.00 0.00 C ATOM 347 C THR A 24 -3.310 -1.996 3.664 1.00 0.00 C ATOM 348 O THR A 24 -4.534 -2.003 3.832 1.00 0.00 O ATOM 349 CB THR A 24 -3.114 0.167 5.211 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.738 -0.444 6.335 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.195 1.027 4.522 1.00 0.00 C ATOM 0 H THR A 24 -1.745 0.485 2.990 1.00 0.00 H new ATOM 0 HA THR A 24 -1.876 -1.571 5.154 1.00 0.00 H new ATOM 0 HB THR A 24 -2.311 0.875 5.415 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.295 -1.192 6.033 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.590 1.753 5.233 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.756 1.551 3.673 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.003 0.384 4.173 1.00 0.00 H new ATOM 359 N SER A 25 -2.687 -2.923 2.898 1.00 0.00 N ATOM 360 CA SER A 25 -3.378 -3.889 2.027 1.00 0.00 C ATOM 361 C SER A 25 -2.926 -5.367 2.263 1.00 0.00 C ATOM 362 O SER A 25 -2.031 -5.665 3.063 1.00 0.00 O ATOM 363 CB SER A 25 -3.057 -3.499 0.572 1.00 0.00 C ATOM 364 OG SER A 25 -3.183 -2.114 0.301 1.00 0.00 O ATOM 0 H SER A 25 -1.672 -3.018 2.871 1.00 0.00 H new ATOM 0 HA SER A 25 -4.444 -3.849 2.250 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.039 -3.812 0.340 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.720 -4.050 -0.095 1.00 0.00 H new ATOM 0 HG SER A 25 -2.494 -1.620 0.793 1.00 0.00 H new ATOM 370 N ASP A 26 -3.561 -6.294 1.526 1.00 0.00 N ATOM 371 CA ASP A 26 -3.183 -7.729 1.461 1.00 0.00 C ATOM 372 C ASP A 26 -3.332 -7.982 -0.066 1.00 0.00 C ATOM 373 O ASP A 26 -2.334 -8.143 -0.767 1.00 0.00 O ATOM 374 CB ASP A 26 -3.980 -8.677 2.410 1.00 0.00 C ATOM 375 CG ASP A 26 -5.516 -8.556 2.458 1.00 0.00 C ATOM 376 OD1 ASP A 26 -6.105 -7.661 3.062 1.00 0.00 O ATOM 377 OD2 ASP A 26 -6.141 -9.554 1.755 1.00 0.00 O ATOM 0 H ASP A 26 -4.368 -6.069 0.945 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.187 -7.955 1.843 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.738 -9.703 2.132 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.605 -8.524 3.422 1.00 0.00 H new ATOM 383 N TYR A 27 -4.568 -7.930 -0.574 1.00 0.00 N ATOM 384 CA TYR A 27 -4.916 -7.993 -1.994 1.00 0.00 C ATOM 385 C TYR A 27 -5.416 -6.631 -2.575 1.00 0.00 C ATOM 386 O TYR A 27 -5.048 -6.262 -3.694 1.00 0.00 O ATOM 387 CB TYR A 27 -5.966 -9.102 -2.167 1.00 0.00 C ATOM 388 CG TYR A 27 -5.391 -10.514 -2.394 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.866 -10.872 -3.641 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.361 -11.441 -1.345 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.317 -12.138 -3.833 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.818 -12.708 -1.541 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.303 -13.058 -2.787 1.00 0.00 C ATOM 394 OH TYR A 27 -3.752 -14.299 -2.975 1.00 0.00 O ATOM 0 H TYR A 27 -5.390 -7.839 0.023 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.016 -8.220 -2.566 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.600 -9.123 -1.281 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.606 -8.847 -3.011 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.887 -10.165 -4.457 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.761 -11.172 -0.379 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.902 -12.406 -4.793 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.796 -13.419 -0.728 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.823 -14.817 -2.146 1.00 0.00 H new ATOM 404 N TYR A 28 -6.301 -5.939 -1.835 1.00 0.00 N ATOM 405 CA TYR A 28 -6.995 -4.722 -2.216 1.00 0.00 C ATOM 406 C TYR A 28 -7.039 -3.873 -0.912 1.00 0.00 C ATOM 407 O TYR A 28 -7.791 -4.157 0.028 1.00 0.00 O ATOM 408 CB TYR A 28 -8.364 -5.144 -2.804 1.00 0.00 C ATOM 409 CG TYR A 28 -9.479 -4.097 -2.728 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.385 -2.913 -3.459 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.525 -4.269 -1.817 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.344 -1.916 -3.303 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.485 -3.271 -1.662 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.396 -2.095 -2.406 1.00 0.00 C ATOM 415 OH TYR A 28 -12.336 -1.110 -2.246 1.00 0.00 O ATOM 0 H TYR A 28 -6.558 -6.245 -0.897 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.528 -4.114 -2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.219 -5.417 -3.849 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.699 -6.041 -2.284 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.566 -2.769 -4.148 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.589 -5.175 -1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.273 -1.004 -3.877 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.299 -3.408 -0.965 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.000 -1.396 -1.584 1.00 0.00 H new ATOM 425 N GLY A 29 -6.224 -2.823 -0.901 1.00 0.00 N ATOM 426 CA GLY A 29 -6.201 -1.820 0.168 1.00 0.00 C ATOM 427 C GLY A 29 -5.729 -0.502 -0.431 1.00 0.00 C ATOM 428 O GLY A 29 -6.058 -0.174 -1.576 1.00 0.00 O ATOM 0 H GLY A 29 -5.549 -2.639 -1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.193 -1.706 0.605 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.534 -2.134 0.971 1.00 0.00 H new ATOM 432 N ASN A 30 -4.988 0.272 0.367 1.00 0.00 N ATOM 433 CA ASN A 30 -4.378 1.531 -0.142 1.00 0.00 C ATOM 434 C ASN A 30 -3.135 1.946 0.694 1.00 0.00 C ATOM 435 O ASN A 30 -2.932 1.531 1.833 1.00 0.00 O ATOM 436 CB ASN A 30 -5.373 2.742 -0.231 1.00 0.00 C ATOM 437 CG ASN A 30 -6.662 2.644 -1.070 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.660 2.872 -2.279 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.786 2.311 -0.451 1.00 0.00 N ATOM 0 H ASN A 30 -4.792 0.067 1.347 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.076 1.292 -1.162 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.672 2.986 0.788 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.808 3.594 -0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.657 2.242 -0.977 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.780 2.123 0.552 1.00 0.00 H new ATOM 446 N CYS A 31 -2.310 2.812 0.099 1.00 0.00 N ATOM 447 CA CYS A 31 -1.140 3.436 0.749 1.00 0.00 C ATOM 448 C CYS A 31 -1.544 4.549 1.740 1.00 0.00 C ATOM 449 O CYS A 31 -2.346 5.437 1.430 1.00 0.00 O ATOM 450 CB CYS A 31 -0.271 4.041 -0.344 1.00 0.00 C ATOM 451 SG CYS A 31 0.356 2.743 -1.382 1.00 0.00 S ATOM 0 H CYS A 31 -2.434 3.109 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.609 2.671 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.852 4.748 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.554 4.599 0.099 1.00 0.00 H new ATOM 456 N SER A 32 -0.955 4.471 2.937 1.00 0.00 N ATOM 457 CA SER A 32 -1.115 5.495 3.979 1.00 0.00 C ATOM 458 C SER A 32 0.122 5.407 4.895 1.00 0.00 C ATOM 459 O SER A 32 0.235 4.612 5.830 1.00 0.00 O ATOM 460 CB SER A 32 -2.445 5.361 4.728 1.00 0.00 C ATOM 461 OG SER A 32 -2.655 6.460 5.607 1.00 0.00 O ATOM 462 OXT SER A 32 1.094 6.300 4.533 1.00 0.00 O ATOM 0 H SER A 32 -0.353 3.696 3.213 1.00 0.00 H new ATOM 0 HA SER A 32 -1.166 6.490 3.537 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.264 5.304 4.011 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.453 4.431 5.296 1.00 0.00 H new ATOM 0 HG SER A 32 -3.401 7.004 5.278 1.00 0.00 H new TER 469 SER A 32