USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 249 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 GLU N :NH3+ -136:sc= 0.0667 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -17.2! C(o=-17!,f=-23!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0241 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 90:sc= -2.13! USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= -0.0824 X(o=-0.082,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 17.979 10.802 6.662 1.00 0.00 N ATOM 2 CA GLU A 1 19.204 10.009 6.969 1.00 0.00 C ATOM 3 C GLU A 1 19.400 8.910 5.922 1.00 0.00 C ATOM 4 O GLU A 1 18.809 8.939 4.861 1.00 0.00 O ATOM 5 CB GLU A 1 18.945 9.396 8.345 1.00 0.00 C ATOM 6 CG GLU A 1 20.274 9.212 9.080 1.00 0.00 C ATOM 7 CD GLU A 1 20.444 10.327 10.113 1.00 0.00 C ATOM 8 OE1 GLU A 1 19.929 10.177 11.208 1.00 0.00 O ATOM 9 OE2 GLU A 1 21.088 11.312 9.792 1.00 0.00 O ATOM 0 H1 GLU A 1 18.183 11.815 6.779 1.00 0.00 H new ATOM 0 H2 GLU A 1 17.684 10.620 5.682 1.00 0.00 H new ATOM 0 H3 GLU A 1 17.215 10.525 7.311 1.00 0.00 H new ATOM 0 HA GLU A 1 20.105 10.622 6.958 1.00 0.00 H new ATOM 0 HB2 GLU A 1 18.284 10.041 8.924 1.00 0.00 H new ATOM 0 HB3 GLU A 1 18.440 8.436 8.238 1.00 0.00 H new ATOM 0 HG2 GLU A 1 20.298 8.239 9.572 1.00 0.00 H new ATOM 0 HG3 GLU A 1 21.100 9.231 8.370 1.00 0.00 H new ATOM 18 N ILE A 2 20.226 7.941 6.209 1.00 0.00 N ATOM 19 CA ILE A 2 20.453 6.844 5.225 1.00 0.00 C ATOM 20 C ILE A 2 19.143 6.140 4.908 1.00 0.00 C ATOM 21 O ILE A 2 18.137 6.328 5.564 1.00 0.00 O ATOM 22 CB ILE A 2 21.402 5.860 5.915 1.00 0.00 C ATOM 23 CG1 ILE A 2 22.841 6.404 5.854 1.00 0.00 C ATOM 24 CG2 ILE A 2 21.323 4.487 5.230 1.00 0.00 C ATOM 25 CD1 ILE A 2 23.852 5.249 5.902 1.00 0.00 C ATOM 0 H ILE A 2 20.752 7.861 7.079 1.00 0.00 H new ATOM 0 HA ILE A 2 20.861 7.227 4.290 1.00 0.00 H new ATOM 0 HB ILE A 2 21.108 5.746 6.958 1.00 0.00 H new ATOM 0 HG12 ILE A 2 22.980 6.980 4.939 1.00 0.00 H new ATOM 0 HG13 ILE A 2 23.015 7.083 6.688 1.00 0.00 H new ATOM 0 HG21 ILE A 2 22.001 3.793 5.727 1.00 0.00 H new ATOM 0 HG22 ILE A 2 20.304 4.107 5.294 1.00 0.00 H new ATOM 0 HG23 ILE A 2 21.608 4.586 4.183 1.00 0.00 H new ATOM 0 HD11 ILE A 2 24.865 5.650 5.858 1.00 0.00 H new ATOM 0 HD12 ILE A 2 23.723 4.691 6.829 1.00 0.00 H new ATOM 0 HD13 ILE A 2 23.687 4.586 5.053 1.00 0.00 H new ATOM 37 N SER A 3 19.172 5.303 3.921 1.00 0.00 N ATOM 38 CA SER A 3 17.964 4.529 3.555 1.00 0.00 C ATOM 39 C SER A 3 18.290 3.580 2.400 1.00 0.00 C ATOM 40 O SER A 3 19.242 3.780 1.673 1.00 0.00 O ATOM 41 CB SER A 3 16.922 5.566 3.139 1.00 0.00 C ATOM 42 OG SER A 3 17.476 6.413 2.141 1.00 0.00 O ATOM 0 H SER A 3 19.992 5.119 3.343 1.00 0.00 H new ATOM 0 HA SER A 3 17.598 3.916 4.378 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.030 5.069 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.614 6.155 4.002 1.00 0.00 H new ATOM 0 HG SER A 3 16.810 7.079 1.870 1.00 0.00 H new ATOM 48 N CYS A 4 17.511 2.549 2.226 1.00 0.00 N ATOM 49 CA CYS A 4 17.782 1.587 1.118 1.00 0.00 C ATOM 50 C CYS A 4 16.929 0.335 1.289 1.00 0.00 C ATOM 51 O CYS A 4 16.279 0.151 2.297 1.00 0.00 O ATOM 52 CB CYS A 4 19.267 1.223 1.229 1.00 0.00 C ATOM 53 SG CYS A 4 19.738 1.041 2.972 1.00 0.00 S ATOM 0 H CYS A 4 16.698 2.330 2.802 1.00 0.00 H new ATOM 0 HA CYS A 4 17.544 2.021 0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.462 0.294 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.875 1.996 0.759 1.00 0.00 H new ATOM 58 N GLU A 5 16.939 -0.533 0.318 1.00 0.00 N ATOM 59 CA GLU A 5 16.133 -1.782 0.435 1.00 0.00 C ATOM 60 C GLU A 5 16.497 -2.500 1.735 1.00 0.00 C ATOM 61 O GLU A 5 17.554 -3.090 1.843 1.00 0.00 O ATOM 62 CB GLU A 5 16.522 -2.626 -0.778 1.00 0.00 C ATOM 63 CG GLU A 5 15.342 -2.698 -1.750 1.00 0.00 C ATOM 64 CD GLU A 5 15.790 -2.225 -3.134 1.00 0.00 C ATOM 65 OE1 GLU A 5 16.629 -2.888 -3.722 1.00 0.00 O ATOM 66 OE2 GLU A 5 15.288 -1.207 -3.583 1.00 0.00 O ATOM 0 H GLU A 5 17.467 -0.434 -0.549 1.00 0.00 H new ATOM 0 HA GLU A 5 15.060 -1.591 0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 5 17.389 -2.191 -1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 5 16.807 -3.629 -0.460 1.00 0.00 H new ATOM 0 HG2 GLU A 5 14.966 -3.720 -1.807 1.00 0.00 H new ATOM 0 HG3 GLU A 5 14.522 -2.077 -1.390 1.00 0.00 H new ATOM 73 N PRO A 6 15.612 -2.410 2.686 1.00 0.00 N ATOM 74 CA PRO A 6 15.843 -3.040 4.010 1.00 0.00 C ATOM 75 C PRO A 6 15.948 -4.564 3.896 1.00 0.00 C ATOM 76 O PRO A 6 15.018 -5.232 3.489 1.00 0.00 O ATOM 77 CB PRO A 6 14.624 -2.616 4.826 1.00 0.00 C ATOM 78 CG PRO A 6 13.577 -2.301 3.812 1.00 0.00 C ATOM 79 CD PRO A 6 14.307 -1.739 2.622 1.00 0.00 C ATOM 0 HA PRO A 6 16.782 -2.730 4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.299 -3.413 5.495 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.846 -1.749 5.448 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.017 -3.195 3.539 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.858 -1.582 4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.787 -1.957 1.690 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.407 -0.655 2.685 1.00 0.00 H new ATOM 87 N GLY A 7 17.071 -5.118 4.268 1.00 0.00 N ATOM 88 CA GLY A 7 17.231 -6.596 4.198 1.00 0.00 C ATOM 89 C GLY A 7 18.077 -6.978 2.984 1.00 0.00 C ATOM 90 O GLY A 7 18.665 -8.040 2.938 1.00 0.00 O ATOM 0 H GLY A 7 17.883 -4.609 4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.704 -6.962 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.253 -7.072 4.133 1.00 0.00 H new ATOM 94 N LYS A 8 18.137 -6.133 1.992 1.00 0.00 N ATOM 95 CA LYS A 8 18.941 -6.474 0.785 1.00 0.00 C ATOM 96 C LYS A 8 20.247 -5.675 0.746 1.00 0.00 C ATOM 97 O LYS A 8 20.509 -4.825 1.581 1.00 0.00 O ATOM 98 CB LYS A 8 18.056 -6.099 -0.403 1.00 0.00 C ATOM 99 CG LYS A 8 16.650 -6.665 -0.192 1.00 0.00 C ATOM 100 CD LYS A 8 16.683 -8.187 -0.350 1.00 0.00 C ATOM 101 CE LYS A 8 15.638 -8.616 -1.382 1.00 0.00 C ATOM 102 NZ LYS A 8 14.498 -9.139 -0.579 1.00 0.00 N ATOM 0 H LYS A 8 17.668 -5.228 1.964 1.00 0.00 H new ATOM 0 HA LYS A 8 19.222 -7.527 0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.011 -5.015 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.483 -6.492 -1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.285 -6.400 0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.959 -6.229 -0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.675 -8.509 -0.666 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.482 -8.667 0.608 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.330 -7.776 -2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.034 -9.380 -2.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.739 -9.454 -1.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.820 -9.942 -0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.138 -8.387 0.043 1.00 0.00 H new ATOM 116 N THR A 9 21.064 -5.941 -0.232 1.00 0.00 N ATOM 117 CA THR A 9 22.351 -5.207 -0.350 1.00 0.00 C ATOM 118 C THR A 9 22.232 -4.130 -1.426 1.00 0.00 C ATOM 119 O THR A 9 21.309 -4.132 -2.216 1.00 0.00 O ATOM 120 CB THR A 9 23.373 -6.267 -0.761 1.00 0.00 C ATOM 121 OG1 THR A 9 23.213 -7.418 0.056 1.00 0.00 O ATOM 122 CG2 THR A 9 24.788 -5.713 -0.593 1.00 0.00 C ATOM 0 H THR A 9 20.895 -6.638 -0.957 1.00 0.00 H new ATOM 0 HA THR A 9 22.636 -4.708 0.576 1.00 0.00 H new ATOM 0 HB THR A 9 23.215 -6.536 -1.805 1.00 0.00 H new ATOM 0 HG1 THR A 9 23.866 -8.099 -0.207 1.00 0.00 H new ATOM 0 HG21 THR A 9 25.513 -6.472 -0.887 1.00 0.00 H new ATOM 0 HG22 THR A 9 24.910 -4.831 -1.222 1.00 0.00 H new ATOM 0 HG23 THR A 9 24.951 -5.441 0.450 1.00 0.00 H new ATOM 130 N PHE A 10 23.153 -3.211 -1.471 1.00 0.00 N ATOM 131 CA PHE A 10 23.074 -2.151 -2.502 1.00 0.00 C ATOM 132 C PHE A 10 24.429 -1.475 -2.667 1.00 0.00 C ATOM 133 O PHE A 10 25.434 -1.958 -2.188 1.00 0.00 O ATOM 134 CB PHE A 10 21.984 -1.168 -2.035 1.00 0.00 C ATOM 135 CG PHE A 10 22.287 -0.535 -0.681 1.00 0.00 C ATOM 136 CD1 PHE A 10 22.704 -1.301 0.424 1.00 0.00 C ATOM 137 CD2 PHE A 10 22.118 0.847 -0.531 1.00 0.00 C ATOM 138 CE1 PHE A 10 22.947 -0.681 1.653 1.00 0.00 C ATOM 139 CE2 PHE A 10 22.362 1.460 0.703 1.00 0.00 C ATOM 140 CZ PHE A 10 22.776 0.698 1.794 1.00 0.00 C ATOM 0 H PHE A 10 23.952 -3.151 -0.840 1.00 0.00 H new ATOM 0 HA PHE A 10 22.815 -2.553 -3.481 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.871 -0.380 -2.780 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.030 -1.693 -1.978 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.836 -2.368 0.322 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.797 1.443 -1.373 1.00 0.00 H new ATOM 0 HE1 PHE A 10 23.269 -1.271 2.498 1.00 0.00 H new ATOM 0 HE2 PHE A 10 22.229 2.526 0.810 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.964 1.172 2.746 1.00 0.00 H new ATOM 150 N LYS A 11 24.471 -0.384 -3.366 1.00 0.00 N ATOM 151 CA LYS A 11 25.777 0.300 -3.588 1.00 0.00 C ATOM 152 C LYS A 11 25.977 1.435 -2.582 1.00 0.00 C ATOM 153 O LYS A 11 26.646 1.278 -1.581 1.00 0.00 O ATOM 154 CB LYS A 11 25.694 0.857 -5.009 1.00 0.00 C ATOM 155 CG LYS A 11 26.911 1.744 -5.280 1.00 0.00 C ATOM 156 CD LYS A 11 27.261 1.689 -6.768 1.00 0.00 C ATOM 157 CE LYS A 11 27.276 3.107 -7.342 1.00 0.00 C ATOM 158 NZ LYS A 11 26.519 3.012 -8.621 1.00 0.00 N ATOM 0 H LYS A 11 23.663 0.067 -3.795 1.00 0.00 H new ATOM 0 HA LYS A 11 26.618 -0.381 -3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.658 0.040 -5.730 1.00 0.00 H new ATOM 0 HB3 LYS A 11 24.776 1.432 -5.133 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.699 2.771 -4.983 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.759 1.408 -4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 11 28.235 1.219 -6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 11 26.533 1.077 -7.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 26.808 3.815 -6.658 1.00 0.00 H new ATOM 0 HE3 LYS A 11 28.295 3.454 -7.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 26.486 3.947 -9.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 26.992 2.336 -9.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 25.550 2.686 -8.428 1.00 0.00 H new ATOM 172 N ASP A 12 25.415 2.581 -2.847 1.00 0.00 N ATOM 173 CA ASP A 12 25.595 3.724 -1.910 1.00 0.00 C ATOM 174 C ASP A 12 27.086 4.062 -1.813 1.00 0.00 C ATOM 175 O ASP A 12 27.930 3.264 -2.169 1.00 0.00 O ATOM 176 CB ASP A 12 25.057 3.225 -0.567 1.00 0.00 C ATOM 177 CG ASP A 12 24.489 4.403 0.228 1.00 0.00 C ATOM 178 OD1 ASP A 12 24.260 5.441 -0.371 1.00 0.00 O ATOM 179 OD2 ASP A 12 24.295 4.247 1.421 1.00 0.00 O ATOM 0 H ASP A 12 24.841 2.775 -3.668 1.00 0.00 H new ATOM 0 HA ASP A 12 25.077 4.627 -2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.282 2.476 -0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.854 2.742 -0.001 1.00 0.00 H new ATOM 184 N LYS A 13 27.423 5.236 -1.355 1.00 0.00 N ATOM 185 CA LYS A 13 28.867 5.600 -1.267 1.00 0.00 C ATOM 186 C LYS A 13 29.557 5.247 -2.588 1.00 0.00 C ATOM 187 O LYS A 13 28.908 5.053 -3.598 1.00 0.00 O ATOM 188 CB LYS A 13 29.434 4.752 -0.125 1.00 0.00 C ATOM 189 CG LYS A 13 28.452 4.738 1.048 1.00 0.00 C ATOM 190 CD LYS A 13 29.174 5.171 2.324 1.00 0.00 C ATOM 191 CE LYS A 13 28.845 6.635 2.627 1.00 0.00 C ATOM 192 NZ LYS A 13 28.755 6.709 4.111 1.00 0.00 N ATOM 0 H LYS A 13 26.769 5.953 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 13 29.019 6.664 -1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.616 3.734 -0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 13 30.394 5.155 0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 13 27.617 5.409 0.845 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.035 3.739 1.175 1.00 0.00 H new ATOM 0 HD2 LYS A 13 28.870 4.539 3.158 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.250 5.046 2.205 1.00 0.00 H new ATOM 0 HE2 LYS A 13 29.619 7.301 2.245 1.00 0.00 H new ATOM 0 HE3 LYS A 13 27.907 6.934 2.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 28.532 7.684 4.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 28.006 6.070 4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 29.664 6.425 4.529 1.00 0.00 H new ATOM 206 N CYS A 14 30.859 5.154 -2.600 1.00 0.00 N ATOM 207 CA CYS A 14 31.556 4.806 -3.870 1.00 0.00 C ATOM 208 C CYS A 14 32.024 3.346 -3.843 1.00 0.00 C ATOM 209 O CYS A 14 32.870 2.947 -4.618 1.00 0.00 O ATOM 210 CB CYS A 14 32.748 5.773 -3.962 1.00 0.00 C ATOM 211 SG CYS A 14 34.142 5.162 -2.972 1.00 0.00 S ATOM 0 H CYS A 14 31.465 5.302 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 14 30.901 4.902 -4.736 1.00 0.00 H new ATOM 0 HB2 CYS A 14 33.054 5.884 -5.002 1.00 0.00 H new ATOM 0 HB3 CYS A 14 32.450 6.761 -3.610 1.00 0.00 H new ATOM 216 N ASN A 15 31.489 2.546 -2.958 1.00 0.00 N ATOM 217 CA ASN A 15 31.918 1.129 -2.896 1.00 0.00 C ATOM 218 C ASN A 15 30.694 0.215 -2.859 1.00 0.00 C ATOM 219 O ASN A 15 29.888 0.224 -3.768 1.00 0.00 O ATOM 220 CB ASN A 15 32.746 1.042 -1.619 1.00 0.00 C ATOM 221 CG ASN A 15 34.115 1.658 -1.903 1.00 0.00 C ATOM 222 OD1 ASN A 15 34.803 1.239 -2.811 1.00 0.00 O ATOM 223 ND2 ASN A 15 34.536 2.657 -1.178 1.00 0.00 N ATOM 0 H ASN A 15 30.776 2.817 -2.280 1.00 0.00 H new ATOM 0 HA ASN A 15 32.497 0.811 -3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 15 32.250 1.573 -0.806 1.00 0.00 H new ATOM 0 HB3 ASN A 15 32.853 0.004 -1.304 1.00 0.00 H new ATOM 0 HD21 ASN A 15 35.441 3.084 -1.375 1.00 0.00 H new ATOM 0 HD22 ASN A 15 33.960 3.011 -0.414 1.00 0.00 H new ATOM 230 N THR A 16 30.530 -0.579 -1.837 1.00 0.00 N ATOM 231 CA THR A 16 29.325 -1.469 -1.818 1.00 0.00 C ATOM 232 C THR A 16 28.762 -1.629 -0.413 1.00 0.00 C ATOM 233 O THR A 16 29.469 -1.959 0.516 1.00 0.00 O ATOM 234 CB THR A 16 29.787 -2.815 -2.352 1.00 0.00 C ATOM 235 OG1 THR A 16 31.143 -2.729 -2.769 1.00 0.00 O ATOM 236 CG2 THR A 16 28.902 -3.210 -3.535 1.00 0.00 C ATOM 0 H THR A 16 31.155 -0.654 -1.034 1.00 0.00 H new ATOM 0 HA THR A 16 28.526 -1.040 -2.423 1.00 0.00 H new ATOM 0 HB THR A 16 29.709 -3.568 -1.568 1.00 0.00 H new ATOM 0 HG1 THR A 16 31.436 -3.599 -3.111 1.00 0.00 H new ATOM 0 HG21 THR A 16 29.226 -4.175 -3.925 1.00 0.00 H new ATOM 0 HG22 THR A 16 27.865 -3.281 -3.206 1.00 0.00 H new ATOM 0 HG23 THR A 16 28.983 -2.456 -4.318 1.00 0.00 H new ATOM 244 N CYS A 17 27.490 -1.408 -0.255 1.00 0.00 N ATOM 245 CA CYS A 17 26.871 -1.543 1.096 1.00 0.00 C ATOM 246 C CYS A 17 25.938 -2.750 1.188 1.00 0.00 C ATOM 247 O CYS A 17 25.714 -3.470 0.237 1.00 0.00 O ATOM 248 CB CYS A 17 26.064 -0.272 1.324 1.00 0.00 C ATOM 249 SG CYS A 17 27.144 1.189 1.412 1.00 0.00 S ATOM 0 H CYS A 17 26.849 -1.139 -1.001 1.00 0.00 H new ATOM 0 HA CYS A 17 27.651 -1.689 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.343 -0.146 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.494 -0.362 2.249 1.00 0.00 H new ATOM 254 N ARG A 18 25.379 -2.932 2.351 1.00 0.00 N ATOM 255 CA ARG A 18 24.419 -4.040 2.605 1.00 0.00 C ATOM 256 C ARG A 18 23.317 -3.472 3.499 1.00 0.00 C ATOM 257 O ARG A 18 23.475 -3.376 4.704 1.00 0.00 O ATOM 258 CB ARG A 18 25.223 -5.113 3.340 1.00 0.00 C ATOM 259 CG ARG A 18 24.266 -6.115 3.990 1.00 0.00 C ATOM 260 CD ARG A 18 25.072 -7.192 4.719 1.00 0.00 C ATOM 261 NE ARG A 18 24.190 -8.392 4.731 1.00 0.00 N ATOM 262 CZ ARG A 18 23.757 -8.894 3.606 1.00 0.00 C ATOM 263 NH1 ARG A 18 24.599 -9.176 2.650 1.00 0.00 N ATOM 264 NH2 ARG A 18 22.481 -9.112 3.437 1.00 0.00 N ATOM 0 H ARG A 18 25.555 -2.338 3.162 1.00 0.00 H new ATOM 0 HA ARG A 18 23.966 -4.457 1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 18 25.886 -5.627 2.643 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.855 -4.652 4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.607 -5.602 4.691 1.00 0.00 H new ATOM 0 HG3 ARG A 18 23.631 -6.572 3.231 1.00 0.00 H new ATOM 0 HD2 ARG A 18 26.011 -7.398 4.205 1.00 0.00 H new ATOM 0 HD3 ARG A 18 25.325 -6.878 5.732 1.00 0.00 H new ATOM 0 HE ARG A 18 23.924 -8.821 5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.596 -9.004 2.781 1.00 0.00 H new ATOM 0 HH12 ARG A 18 24.260 -9.568 1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 18 21.822 -8.890 4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.143 -9.504 2.558 1.00 0.00 H new ATOM 278 N CYS A 19 22.235 -3.024 2.919 1.00 0.00 N ATOM 279 CA CYS A 19 21.166 -2.390 3.739 1.00 0.00 C ATOM 280 C CYS A 19 20.609 -3.372 4.768 1.00 0.00 C ATOM 281 O CYS A 19 20.419 -4.540 4.498 1.00 0.00 O ATOM 282 CB CYS A 19 20.121 -1.936 2.723 1.00 0.00 C ATOM 283 SG CYS A 19 18.991 -0.760 3.502 1.00 0.00 S ATOM 0 H CYS A 19 22.047 -3.070 1.917 1.00 0.00 H new ATOM 0 HA CYS A 19 21.527 -1.549 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.610 -1.473 1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 19 19.566 -2.796 2.348 1.00 0.00 H new ATOM 288 N GLY A 20 20.387 -2.898 5.966 1.00 0.00 N ATOM 289 CA GLY A 20 19.885 -3.798 7.049 1.00 0.00 C ATOM 290 C GLY A 20 18.359 -3.920 7.006 1.00 0.00 C ATOM 291 O GLY A 20 17.688 -3.261 6.239 1.00 0.00 O ATOM 0 H GLY A 20 20.531 -1.927 6.242 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.334 -4.785 6.942 1.00 0.00 H new ATOM 0 HA3 GLY A 20 20.194 -3.410 8.020 1.00 0.00 H new ATOM 295 N ALA A 21 17.814 -4.769 7.843 1.00 0.00 N ATOM 296 CA ALA A 21 16.333 -4.960 7.879 1.00 0.00 C ATOM 297 C ALA A 21 15.621 -3.609 7.881 1.00 0.00 C ATOM 298 O ALA A 21 14.473 -3.501 7.500 1.00 0.00 O ATOM 299 CB ALA A 21 16.066 -5.702 9.188 1.00 0.00 C ATOM 0 H ALA A 21 18.336 -5.341 8.507 1.00 0.00 H new ATOM 0 HA ALA A 21 15.968 -5.509 7.011 1.00 0.00 H new ATOM 0 HB1 ALA A 21 14.996 -5.882 9.292 1.00 0.00 H new ATOM 0 HB2 ALA A 21 16.596 -6.655 9.181 1.00 0.00 H new ATOM 0 HB3 ALA A 21 16.416 -5.099 10.026 1.00 0.00 H new ATOM 305 N ASP A 22 16.290 -2.577 8.305 1.00 0.00 N ATOM 306 CA ASP A 22 15.649 -1.236 8.318 1.00 0.00 C ATOM 307 C ASP A 22 16.097 -0.447 7.086 1.00 0.00 C ATOM 308 O ASP A 22 17.236 -0.524 6.673 1.00 0.00 O ATOM 309 CB ASP A 22 16.144 -0.570 9.606 1.00 0.00 C ATOM 310 CG ASP A 22 17.590 -0.106 9.422 1.00 0.00 C ATOM 311 OD1 ASP A 22 18.483 -0.894 9.688 1.00 0.00 O ATOM 312 OD2 ASP A 22 17.779 1.029 9.016 1.00 0.00 O ATOM 0 H ASP A 22 17.252 -2.604 8.643 1.00 0.00 H new ATOM 0 HA ASP A 22 14.561 -1.286 8.290 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.508 0.279 9.856 1.00 0.00 H new ATOM 0 HB3 ASP A 22 16.080 -1.272 10.438 1.00 0.00 H new ATOM 317 N GLY A 23 15.212 0.303 6.490 1.00 0.00 N ATOM 318 CA GLY A 23 15.598 1.086 5.284 1.00 0.00 C ATOM 319 C GLY A 23 16.228 2.414 5.711 1.00 0.00 C ATOM 320 O GLY A 23 15.800 3.472 5.297 1.00 0.00 O ATOM 0 H GLY A 23 14.241 0.407 6.785 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.303 0.516 4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.722 1.271 4.663 1.00 0.00 H new ATOM 324 N LYS A 24 17.240 2.368 6.539 1.00 0.00 N ATOM 325 CA LYS A 24 17.891 3.634 6.990 1.00 0.00 C ATOM 326 C LYS A 24 19.340 3.396 7.410 1.00 0.00 C ATOM 327 O LYS A 24 19.982 4.279 7.943 1.00 0.00 O ATOM 328 CB LYS A 24 17.062 4.103 8.186 1.00 0.00 C ATOM 329 CG LYS A 24 15.896 4.966 7.699 1.00 0.00 C ATOM 330 CD LYS A 24 14.574 4.284 8.063 1.00 0.00 C ATOM 331 CE LYS A 24 14.482 4.131 9.583 1.00 0.00 C ATOM 332 NZ LYS A 24 13.487 3.045 9.803 1.00 0.00 N ATOM 0 H LYS A 24 17.642 1.512 6.921 1.00 0.00 H new ATOM 0 HA LYS A 24 17.922 4.373 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.684 3.243 8.739 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.687 4.674 8.873 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.946 5.955 8.155 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.960 5.108 6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.735 4.874 7.694 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.512 3.307 7.584 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.450 3.872 10.013 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.162 5.060 10.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.370 2.883 10.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.574 3.322 9.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.821 2.171 9.349 1.00 0.00 H new ATOM 346 N SER A 25 19.883 2.235 7.168 1.00 0.00 N ATOM 347 CA SER A 25 21.294 2.022 7.556 1.00 0.00 C ATOM 348 C SER A 25 21.837 0.780 6.866 1.00 0.00 C ATOM 349 O SER A 25 21.100 0.021 6.275 1.00 0.00 O ATOM 350 CB SER A 25 21.284 1.843 9.073 1.00 0.00 C ATOM 351 OG SER A 25 20.045 1.273 9.472 1.00 0.00 O ATOM 0 H SER A 25 19.417 1.442 6.727 1.00 0.00 H new ATOM 0 HA SER A 25 21.932 2.856 7.263 1.00 0.00 H new ATOM 0 HB2 SER A 25 22.109 1.200 9.380 1.00 0.00 H new ATOM 0 HB3 SER A 25 21.430 2.805 9.565 1.00 0.00 H new ATOM 0 HG SER A 25 20.115 0.296 9.459 1.00 0.00 H new ATOM 357 N ALA A 26 23.120 0.570 6.918 1.00 0.00 N ATOM 358 CA ALA A 26 23.685 -0.627 6.244 1.00 0.00 C ATOM 359 C ALA A 26 25.188 -0.741 6.482 1.00 0.00 C ATOM 360 O ALA A 26 25.879 0.248 6.623 1.00 0.00 O ATOM 361 CB ALA A 26 23.427 -0.386 4.764 1.00 0.00 C ATOM 0 H ALA A 26 23.796 1.169 7.393 1.00 0.00 H new ATOM 0 HA ALA A 26 23.235 -1.546 6.619 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.814 -1.225 4.186 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.355 -0.291 4.592 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.927 0.531 4.452 1.00 0.00 H new ATOM 367 N ALA A 27 25.713 -1.934 6.460 1.00 0.00 N ATOM 368 CA ALA A 27 27.186 -2.081 6.613 1.00 0.00 C ATOM 369 C ALA A 27 27.776 -2.003 5.219 1.00 0.00 C ATOM 370 O ALA A 27 27.198 -2.494 4.274 1.00 0.00 O ATOM 371 CB ALA A 27 27.427 -3.452 7.221 1.00 0.00 C ATOM 0 H ALA A 27 25.193 -2.804 6.344 1.00 0.00 H new ATOM 0 HA ALA A 27 27.635 -1.316 7.246 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.498 -3.608 7.354 1.00 0.00 H new ATOM 0 HB2 ALA A 27 26.929 -3.514 8.189 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.028 -4.219 6.558 1.00 0.00 H new ATOM 377 N CYS A 28 28.883 -1.364 5.047 1.00 0.00 N ATOM 378 CA CYS A 28 29.412 -1.249 3.668 1.00 0.00 C ATOM 379 C CYS A 28 30.854 -1.722 3.544 1.00 0.00 C ATOM 380 O CYS A 28 31.442 -2.254 4.464 1.00 0.00 O ATOM 381 CB CYS A 28 29.300 0.240 3.356 1.00 0.00 C ATOM 382 SG CYS A 28 29.036 0.494 1.582 1.00 0.00 S ATOM 0 H CYS A 28 29.438 -0.923 5.780 1.00 0.00 H new ATOM 0 HA CYS A 28 28.857 -1.881 2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.474 0.675 3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 28 30.208 0.754 3.673 1.00 0.00 H new ATOM 387 N THR A 29 31.420 -1.513 2.390 1.00 0.00 N ATOM 388 CA THR A 29 32.819 -1.916 2.141 1.00 0.00 C ATOM 389 C THR A 29 33.475 -0.813 1.324 1.00 0.00 C ATOM 390 O THR A 29 32.798 -0.002 0.711 1.00 0.00 O ATOM 391 CB THR A 29 32.736 -3.248 1.374 1.00 0.00 C ATOM 392 OG1 THR A 29 33.716 -4.140 1.883 1.00 0.00 O ATOM 393 CG2 THR A 29 32.980 -3.030 -0.121 1.00 0.00 C ATOM 0 H THR A 29 30.957 -1.070 1.596 1.00 0.00 H new ATOM 0 HA THR A 29 33.413 -2.054 3.044 1.00 0.00 H new ATOM 0 HB THR A 29 31.738 -3.667 1.506 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.667 -4.991 1.399 1.00 0.00 H new ATOM 0 HG21 THR A 29 32.917 -3.985 -0.643 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.227 -2.349 -0.517 1.00 0.00 H new ATOM 0 HG23 THR A 29 33.971 -2.601 -0.269 1.00 0.00 H new ATOM 401 N LEU A 30 34.769 -0.765 1.337 1.00 0.00 N ATOM 402 CA LEU A 30 35.481 0.311 0.609 1.00 0.00 C ATOM 403 C LEU A 30 36.166 -0.206 -0.653 1.00 0.00 C ATOM 404 O LEU A 30 36.249 -1.391 -0.907 1.00 0.00 O ATOM 405 CB LEU A 30 36.513 0.826 1.613 1.00 0.00 C ATOM 406 CG LEU A 30 35.797 1.372 2.856 1.00 0.00 C ATOM 407 CD1 LEU A 30 34.621 2.253 2.429 1.00 0.00 C ATOM 408 CD2 LEU A 30 35.277 0.214 3.712 1.00 0.00 C ATOM 0 H LEU A 30 35.370 -1.430 1.824 1.00 0.00 H new ATOM 0 HA LEU A 30 34.796 1.087 0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.192 0.022 1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.119 1.609 1.157 1.00 0.00 H new ATOM 0 HG LEU A 30 36.504 1.963 3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 30 34.115 2.639 3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 30 34.989 3.086 1.830 1.00 0.00 H new ATOM 0 HD13 LEU A 30 33.920 1.663 1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 30 34.770 0.611 4.592 1.00 0.00 H new ATOM 0 HD22 LEU A 30 34.577 -0.384 3.129 1.00 0.00 H new ATOM 0 HD23 LEU A 30 36.113 -0.411 4.026 1.00 0.00 H new ATOM 420 N LYS A 31 36.641 0.707 -1.448 1.00 0.00 N ATOM 421 CA LYS A 31 37.319 0.361 -2.723 1.00 0.00 C ATOM 422 C LYS A 31 37.393 1.627 -3.579 1.00 0.00 C ATOM 423 O LYS A 31 36.707 2.597 -3.313 1.00 0.00 O ATOM 424 CB LYS A 31 36.428 -0.690 -3.391 1.00 0.00 C ATOM 425 CG LYS A 31 37.128 -2.049 -3.358 1.00 0.00 C ATOM 426 CD LYS A 31 37.866 -2.276 -4.679 1.00 0.00 C ATOM 427 CE LYS A 31 37.881 -3.771 -5.006 1.00 0.00 C ATOM 428 NZ LYS A 31 37.786 -3.839 -6.491 1.00 0.00 N ATOM 0 H LYS A 31 36.585 1.708 -1.260 1.00 0.00 H new ATOM 0 HA LYS A 31 38.330 -0.021 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 31 35.470 -0.750 -2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 31 36.218 -0.402 -4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 31 37.831 -2.088 -2.526 1.00 0.00 H new ATOM 0 HG3 LYS A 31 36.398 -2.842 -3.196 1.00 0.00 H new ATOM 0 HD2 LYS A 31 37.377 -1.723 -5.481 1.00 0.00 H new ATOM 0 HD3 LYS A 31 38.886 -1.898 -4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 31 38.794 -4.245 -4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 31 37.046 -4.287 -4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 37.790 -4.834 -6.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 36.904 -3.386 -6.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 38.598 -3.345 -6.914 1.00 0.00 H new ATOM 442 N ALA A 32 38.212 1.638 -4.591 1.00 0.00 N ATOM 443 CA ALA A 32 38.311 2.860 -5.440 1.00 0.00 C ATOM 444 C ALA A 32 36.913 3.402 -5.752 1.00 0.00 C ATOM 445 O ALA A 32 35.950 2.664 -5.821 1.00 0.00 O ATOM 446 CB ALA A 32 39.006 2.404 -6.721 1.00 0.00 C ATOM 0 H ALA A 32 38.813 0.862 -4.867 1.00 0.00 H new ATOM 0 HA ALA A 32 38.860 3.661 -4.944 1.00 0.00 H new ATOM 0 HB1 ALA A 32 39.115 3.252 -7.397 1.00 0.00 H new ATOM 0 HB2 ALA A 32 39.991 2.005 -6.478 1.00 0.00 H new ATOM 0 HB3 ALA A 32 38.409 1.630 -7.203 1.00 0.00 H new ATOM 452 N CYS A 33 36.798 4.687 -5.944 1.00 0.00 N ATOM 453 CA CYS A 33 35.464 5.281 -6.257 1.00 0.00 C ATOM 454 C CYS A 33 35.393 5.631 -7.748 1.00 0.00 C ATOM 455 O CYS A 33 36.361 6.088 -8.323 1.00 0.00 O ATOM 456 CB CYS A 33 35.379 6.549 -5.401 1.00 0.00 C ATOM 457 SG CYS A 33 35.765 6.151 -3.674 1.00 0.00 S ATOM 0 H CYS A 33 37.569 5.353 -5.898 1.00 0.00 H new ATOM 0 HA CYS A 33 34.642 4.597 -6.045 1.00 0.00 H new ATOM 0 HB2 CYS A 33 36.076 7.299 -5.775 1.00 0.00 H new ATOM 0 HB3 CYS A 33 34.380 6.979 -5.470 1.00 0.00 H new ATOM 462 N PRO A 34 34.245 5.399 -8.326 1.00 0.00 N ATOM 463 CA PRO A 34 34.040 5.684 -9.771 1.00 0.00 C ATOM 464 C PRO A 34 34.200 7.179 -10.059 1.00 0.00 C ATOM 465 O PRO A 34 33.300 7.966 -9.837 1.00 0.00 O ATOM 466 CB PRO A 34 32.612 5.204 -10.031 1.00 0.00 C ATOM 467 CG PRO A 34 31.957 5.241 -8.690 1.00 0.00 C ATOM 468 CD PRO A 34 33.028 4.872 -7.701 1.00 0.00 C ATOM 0 HA PRO A 34 34.767 5.189 -10.416 1.00 0.00 H new ATOM 0 HB2 PRO A 34 32.099 5.851 -10.742 1.00 0.00 H new ATOM 0 HB3 PRO A 34 32.601 4.198 -10.451 1.00 0.00 H new ATOM 0 HG2 PRO A 34 31.554 6.232 -8.479 1.00 0.00 H new ATOM 0 HG3 PRO A 34 31.123 4.541 -8.643 1.00 0.00 H new ATOM 0 HD2 PRO A 34 32.848 5.321 -6.724 1.00 0.00 H new ATOM 0 HD3 PRO A 34 33.085 3.794 -7.551 1.00 0.00 H new ATOM 476 N ASN A 35 35.339 7.576 -10.556 1.00 0.00 N ATOM 477 CA ASN A 35 35.559 9.018 -10.862 1.00 0.00 C ATOM 478 C ASN A 35 34.847 9.393 -12.165 1.00 0.00 C ATOM 479 O ASN A 35 35.102 8.825 -13.209 1.00 0.00 O ATOM 480 CB ASN A 35 37.073 9.161 -11.019 1.00 0.00 C ATOM 481 CG ASN A 35 37.567 10.336 -10.174 1.00 0.00 C ATOM 482 OD1 ASN A 35 37.239 11.474 -10.444 1.00 0.00 O ATOM 483 ND2 ASN A 35 38.349 10.106 -9.154 1.00 0.00 N ATOM 0 H ASN A 35 36.128 6.964 -10.764 1.00 0.00 H new ATOM 0 HA ASN A 35 35.166 9.672 -10.084 1.00 0.00 H new ATOM 0 HB2 ASN A 35 37.570 8.242 -10.708 1.00 0.00 H new ATOM 0 HB3 ASN A 35 37.327 9.321 -12.067 1.00 0.00 H new ATOM 0 HD21 ASN A 35 38.685 10.882 -8.584 1.00 0.00 H new ATOM 0 HD22 ASN A 35 38.624 9.150 -8.928 1.00 0.00 H new ATOM 490 N GLN A 36 33.954 10.342 -12.113 1.00 0.00 N ATOM 491 CA GLN A 36 33.227 10.749 -13.349 1.00 0.00 C ATOM 492 C GLN A 36 34.204 11.340 -14.369 1.00 0.00 C ATOM 493 O GLN A 36 34.951 12.230 -13.998 1.00 0.00 O ATOM 494 CB GLN A 36 32.224 11.809 -12.890 1.00 0.00 C ATOM 495 CG GLN A 36 31.210 12.066 -14.005 1.00 0.00 C ATOM 496 CD GLN A 36 29.794 12.032 -13.426 1.00 0.00 C ATOM 497 OE1 GLN A 36 29.432 11.104 -12.732 1.00 0.00 O ATOM 498 NE2 GLN A 36 28.972 13.012 -13.686 1.00 0.00 N ATOM 499 OXT GLN A 36 34.188 10.890 -15.503 1.00 0.00 O ATOM 0 H GLN A 36 33.696 10.853 -11.269 1.00 0.00 H new ATOM 0 HA GLN A 36 32.735 9.906 -13.834 1.00 0.00 H new ATOM 0 HB2 GLN A 36 31.712 11.474 -11.988 1.00 0.00 H new ATOM 0 HB3 GLN A 36 32.745 12.733 -12.637 1.00 0.00 H new ATOM 0 HG2 GLN A 36 31.401 13.034 -14.469 1.00 0.00 H new ATOM 0 HG3 GLN A 36 31.313 11.312 -14.786 1.00 0.00 H new ATOM 0 HE21 GLN A 36 29.276 13.792 -14.269 1.00 0.00 H new ATOM 0 HE22 GLN A 36 28.025 12.998 -13.306 1.00 0.00 H new TER 508 GLN A 36