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 Set 1.1: A 4 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00442) USER MOD Set 1.2: A 32 SER OG : rot 111:sc= 0.482 USER MOD Single : A 1 CYS N :NH3+ -142:sc= 0.252 (180deg=0.00996) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.12) 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= -0.0345 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 160:sc= 0.578 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= -0.176 X(o=-0.18,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 6.971 1.887 -6.148 1.00 0.00 N ATOM 2 CA CYS A 1 5.998 2.099 -5.053 1.00 0.00 C ATOM 3 C CYS A 1 4.764 2.917 -5.512 1.00 0.00 C ATOM 4 O CYS A 1 4.496 3.126 -6.701 1.00 0.00 O ATOM 5 CB CYS A 1 6.728 2.685 -3.836 1.00 0.00 C ATOM 6 SG CYS A 1 7.526 4.252 -4.202 1.00 0.00 S ATOM 0 H1 CYS A 1 7.373 0.931 -6.075 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.491 1.991 -7.064 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.734 2.590 -6.075 1.00 0.00 H new ATOM 0 HA CYS A 1 5.577 1.141 -4.749 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.017 2.825 -3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.476 1.973 -3.487 1.00 0.00 H new ATOM 13 N ILE A 2 3.982 3.309 -4.496 1.00 0.00 N ATOM 14 CA ILE A 2 2.668 3.969 -4.660 1.00 0.00 C ATOM 15 C ILE A 2 2.612 5.372 -3.948 1.00 0.00 C ATOM 16 O ILE A 2 3.113 5.482 -2.824 1.00 0.00 O ATOM 17 CB ILE A 2 1.559 2.999 -4.151 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.528 1.578 -4.794 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.125 3.579 -4.271 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.794 0.570 -3.911 1.00 0.00 C ATOM 0 H ILE A 2 4.244 3.177 -3.519 1.00 0.00 H new ATOM 0 HA ILE A 2 2.500 4.179 -5.716 1.00 0.00 H new ATOM 0 HB ILE A 2 1.856 2.890 -3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.041 1.630 -5.768 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.548 1.235 -4.966 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.595 2.850 -3.899 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.052 4.494 -3.683 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.091 3.801 -5.316 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.795 -0.407 -4.395 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.297 0.497 -2.947 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.234 0.899 -3.760 1.00 0.00 H new ATOM 32 N PRO A 3 1.946 6.434 -4.503 1.00 0.00 N ATOM 33 CA PRO A 3 1.768 7.742 -3.809 1.00 0.00 C ATOM 34 C PRO A 3 0.671 7.730 -2.685 1.00 0.00 C ATOM 35 O PRO A 3 0.071 6.692 -2.387 1.00 0.00 O ATOM 36 CB PRO A 3 1.471 8.666 -5.010 1.00 0.00 C ATOM 37 CG PRO A 3 0.739 7.800 -6.037 1.00 0.00 C ATOM 38 CD PRO A 3 1.311 6.396 -5.837 1.00 0.00 C ATOM 0 HA PRO A 3 2.628 8.061 -3.221 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.858 9.515 -4.707 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.393 9.072 -5.428 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.338 7.816 -5.873 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.912 8.157 -7.052 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.527 5.640 -5.881 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.036 6.150 -6.613 1.00 0.00 H new ATOM 46 N LYS A 4 0.423 8.891 -2.044 1.00 0.00 N ATOM 47 CA LYS A 4 -0.507 8.999 -0.883 1.00 0.00 C ATOM 48 C LYS A 4 -1.995 8.924 -1.303 1.00 0.00 C ATOM 49 O LYS A 4 -2.462 9.642 -2.193 1.00 0.00 O ATOM 50 CB LYS A 4 -0.183 10.267 -0.056 1.00 0.00 C ATOM 51 CG LYS A 4 -0.496 10.123 1.449 1.00 0.00 C ATOM 52 CD LYS A 4 0.327 9.130 2.273 1.00 0.00 C ATOM 53 CE LYS A 4 0.594 9.572 3.727 1.00 0.00 C ATOM 54 NZ LYS A 4 -0.607 9.498 4.577 1.00 0.00 N ATOM 0 H LYS A 4 0.854 9.777 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.347 8.132 -0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.873 10.509 -0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.750 11.107 -0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.385 11.106 1.907 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.545 9.844 1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.192 8.171 2.287 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.283 8.968 1.775 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.375 8.944 4.155 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.971 10.595 3.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.382 9.854 5.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.363 10.078 4.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.925 8.510 4.644 1.00 0.00 H new ATOM 68 N TRP A 5 -2.706 8.009 -0.618 1.00 0.00 N ATOM 69 CA TRP A 5 -4.137 7.672 -0.836 1.00 0.00 C ATOM 70 C TRP A 5 -4.378 7.117 -2.279 1.00 0.00 C ATOM 71 O TRP A 5 -5.065 7.711 -3.117 1.00 0.00 O ATOM 72 CB TRP A 5 -5.119 8.827 -0.502 1.00 0.00 C ATOM 73 CG TRP A 5 -5.113 9.195 0.982 1.00 0.00 C ATOM 74 CD1 TRP A 5 -4.101 9.995 1.505 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.698 8.567 2.066 1.00 0.00 C ATOM 76 NE1 TRP A 5 -4.019 9.910 2.904 1.00 0.00 N ATOM 77 CE2 TRP A 5 -5.020 9.008 3.235 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.633 7.504 2.136 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.284 8.389 4.480 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.894 6.929 3.380 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.230 7.364 4.534 1.00 0.00 C ATOM 0 H TRP A 5 -2.289 7.459 0.133 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.363 6.883 -0.118 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.855 9.705 -1.091 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.128 8.538 -0.796 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.451 10.612 0.902 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.376 10.396 3.529 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.132 7.147 1.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.763 8.704 5.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.621 6.134 3.455 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.454 6.898 5.482 1.00 0.00 H new ATOM 92 N ASN A 6 -3.732 5.975 -2.550 1.00 0.00 N ATOM 93 CA ASN A 6 -3.711 5.312 -3.867 1.00 0.00 C ATOM 94 C ASN A 6 -3.539 3.807 -3.571 1.00 0.00 C ATOM 95 O ASN A 6 -2.811 3.374 -2.674 1.00 0.00 O ATOM 96 CB ASN A 6 -2.634 5.946 -4.789 1.00 0.00 C ATOM 97 CG ASN A 6 -2.634 5.473 -6.256 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.342 4.319 -6.569 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.936 6.358 -7.191 1.00 0.00 N ATOM 0 H ASN A 6 -3.195 5.472 -1.844 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.630 5.448 -4.438 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.766 7.028 -4.777 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.652 5.740 -4.362 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.927 6.085 -8.174 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.178 7.314 -6.929 1.00 0.00 H new ATOM 106 N ARG A 7 -4.222 3.012 -4.394 1.00 0.00 N ATOM 107 CA ARG A 7 -4.342 1.557 -4.199 1.00 0.00 C ATOM 108 C ARG A 7 -3.046 0.700 -4.115 1.00 0.00 C ATOM 109 O ARG A 7 -2.132 0.863 -4.926 1.00 0.00 O ATOM 110 CB ARG A 7 -5.283 1.009 -5.303 1.00 0.00 C ATOM 111 CG ARG A 7 -5.828 -0.358 -4.880 1.00 0.00 C ATOM 112 CD ARG A 7 -6.800 -1.035 -5.865 1.00 0.00 C ATOM 113 NE ARG A 7 -6.117 -1.693 -7.010 1.00 0.00 N ATOM 114 CZ ARG A 7 -5.569 -2.928 -6.977 1.00 0.00 C ATOM 115 NH1 ARG A 7 -5.574 -3.717 -5.902 1.00 0.00 N ATOM 116 NH2 ARG A 7 -4.991 -3.380 -8.072 1.00 0.00 N ATOM 0 H ARG A 7 -4.712 3.355 -5.220 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.735 1.450 -3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.106 1.704 -5.472 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.742 0.921 -6.245 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.984 -1.028 -4.716 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.335 -0.244 -3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.391 -1.777 -5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.497 -0.289 -6.247 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.058 -1.174 -7.886 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.010 -3.398 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.142 -4.640 -5.945 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.967 -2.802 -8.912 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.568 -4.308 -8.080 1.00 0.00 H new ATOM 130 N CYS A 8 -3.082 -0.259 -3.161 1.00 0.00 N ATOM 131 CA CYS A 8 -2.038 -1.271 -2.946 1.00 0.00 C ATOM 132 C CYS A 8 -2.608 -2.722 -3.010 1.00 0.00 C ATOM 133 O CYS A 8 -3.817 -2.962 -2.913 1.00 0.00 O ATOM 134 CB CYS A 8 -1.386 -0.938 -1.587 1.00 0.00 C ATOM 135 SG CYS A 8 0.008 -2.023 -1.292 1.00 0.00 S ATOM 0 H CYS A 8 -3.860 -0.347 -2.507 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.291 -1.242 -3.739 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.057 0.101 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.118 -1.048 -0.787 1.00 0.00 H new ATOM 140 N GLY A 9 -1.695 -3.695 -3.181 1.00 0.00 N ATOM 141 CA GLY A 9 -2.026 -5.125 -3.151 1.00 0.00 C ATOM 142 C GLY A 9 -0.747 -5.998 -3.115 1.00 0.00 C ATOM 143 O GLY A 9 -0.375 -6.463 -4.190 1.00 0.00 O ATOM 0 H GLY A 9 -0.706 -3.508 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.640 -5.340 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.619 -5.382 -4.029 1.00 0.00 H new ATOM 147 N PRO A 10 -0.059 -6.265 -1.964 1.00 0.00 N ATOM 148 CA PRO A 10 1.215 -7.045 -1.930 1.00 0.00 C ATOM 149 C PRO A 10 1.194 -8.562 -2.181 1.00 0.00 C ATOM 150 O PRO A 10 2.152 -9.101 -2.742 1.00 0.00 O ATOM 151 CB PRO A 10 1.759 -6.789 -0.511 1.00 0.00 C ATOM 152 CG PRO A 10 0.574 -6.298 0.321 1.00 0.00 C ATOM 153 CD PRO A 10 -0.355 -5.616 -0.676 1.00 0.00 C ATOM 0 HA PRO A 10 1.807 -6.701 -2.778 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.181 -7.700 -0.086 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.556 -6.046 -0.528 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.074 -7.127 0.823 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.898 -5.604 1.097 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.401 -5.747 -0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.169 -4.543 -0.721 1.00 0.00 H new ATOM 161 N LYS A 11 0.155 -9.264 -1.721 1.00 0.00 N ATOM 162 CA LYS A 11 -0.033 -10.691 -2.039 1.00 0.00 C ATOM 163 C LYS A 11 -0.249 -10.957 -3.578 1.00 0.00 C ATOM 164 O LYS A 11 -0.059 -12.089 -4.030 1.00 0.00 O ATOM 165 CB LYS A 11 -1.210 -11.213 -1.193 1.00 0.00 C ATOM 166 CG LYS A 11 -1.064 -11.253 0.341 1.00 0.00 C ATOM 167 CD LYS A 11 0.020 -12.219 0.858 1.00 0.00 C ATOM 168 CE LYS A 11 0.240 -12.077 2.369 1.00 0.00 C ATOM 169 NZ LYS A 11 1.227 -13.050 2.873 1.00 0.00 N ATOM 0 H LYS A 11 -0.573 -8.870 -1.125 1.00 0.00 H new ATOM 0 HA LYS A 11 0.879 -11.234 -1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.081 -10.600 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.434 -12.225 -1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.836 -10.248 0.697 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.022 -11.536 0.777 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.268 -13.245 0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.957 -12.027 0.335 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.579 -11.066 2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.708 -12.218 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.348 -12.922 3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.892 -14.016 2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.138 -12.899 2.395 1.00 0.00 H new ATOM 183 N MET A 12 -0.625 -9.909 -4.355 1.00 0.00 N ATOM 184 CA MET A 12 -0.750 -9.919 -5.809 1.00 0.00 C ATOM 185 C MET A 12 0.557 -9.372 -6.474 1.00 0.00 C ATOM 186 O MET A 12 1.255 -10.126 -7.156 1.00 0.00 O ATOM 187 CB MET A 12 -2.051 -9.147 -6.161 1.00 0.00 C ATOM 188 CG MET A 12 -2.465 -9.220 -7.634 1.00 0.00 C ATOM 189 SD MET A 12 -2.841 -10.925 -8.096 1.00 0.00 S ATOM 190 CE MET A 12 -3.238 -10.712 -9.842 1.00 0.00 C ATOM 0 H MET A 12 -0.856 -9.001 -3.953 1.00 0.00 H new ATOM 0 HA MET A 12 -0.848 -10.926 -6.216 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.865 -9.538 -5.550 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.921 -8.100 -5.887 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.337 -8.589 -7.805 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.663 -8.834 -8.264 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.494 -11.678 -10.277 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.085 -10.033 -9.942 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.376 -10.296 -10.363 1.00 0.00 H new ATOM 200 N ASP A 13 0.874 -8.077 -6.257 1.00 0.00 N ATOM 201 CA ASP A 13 2.003 -7.352 -6.905 1.00 0.00 C ATOM 202 C ASP A 13 3.361 -7.165 -6.194 1.00 0.00 C ATOM 203 O ASP A 13 4.331 -6.723 -6.820 1.00 0.00 O ATOM 204 CB ASP A 13 1.430 -6.002 -7.393 1.00 0.00 C ATOM 205 CG ASP A 13 0.386 -6.064 -8.523 1.00 0.00 C ATOM 206 OD1 ASP A 13 0.681 -6.209 -9.709 1.00 0.00 O ATOM 207 OD2 ASP A 13 -0.897 -5.947 -8.053 1.00 0.00 O ATOM 0 H ASP A 13 0.344 -7.489 -5.614 1.00 0.00 H new ATOM 0 HA ASP A 13 2.338 -8.036 -7.685 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.979 -5.495 -6.540 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.260 -5.381 -7.730 1.00 0.00 H new ATOM 213 N GLY A 14 3.423 -7.534 -4.926 1.00 0.00 N ATOM 214 CA GLY A 14 4.590 -7.343 -4.031 1.00 0.00 C ATOM 215 C GLY A 14 5.302 -5.987 -4.065 1.00 0.00 C ATOM 216 O GLY A 14 6.531 -5.925 -4.159 1.00 0.00 O ATOM 0 H GLY A 14 2.642 -7.993 -4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.260 -7.522 -3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.324 -8.113 -4.269 1.00 0.00 H new ATOM 220 N VAL A 15 4.486 -4.927 -3.972 1.00 0.00 N ATOM 221 CA VAL A 15 4.950 -3.547 -4.140 1.00 0.00 C ATOM 222 C VAL A 15 4.378 -2.608 -3.028 1.00 0.00 C ATOM 223 O VAL A 15 3.379 -1.925 -3.276 1.00 0.00 O ATOM 224 CB VAL A 15 4.660 -3.170 -5.640 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.160 -3.074 -6.031 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.375 -1.868 -6.039 1.00 0.00 C ATOM 0 H VAL A 15 3.488 -5.005 -3.778 1.00 0.00 H new ATOM 0 HA VAL A 15 6.021 -3.421 -3.982 1.00 0.00 H new ATOM 0 HB VAL A 15 5.060 -4.016 -6.199 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.075 -2.809 -7.085 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.677 -4.036 -5.859 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.674 -2.310 -5.424 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.154 -1.636 -7.081 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.028 -1.053 -5.404 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.451 -1.991 -5.915 1.00 0.00 H new ATOM 236 N PRO A 16 4.998 -2.494 -1.813 1.00 0.00 N ATOM 237 CA PRO A 16 4.569 -1.514 -0.779 1.00 0.00 C ATOM 238 C PRO A 16 4.604 -0.020 -1.205 1.00 0.00 C ATOM 239 O PRO A 16 5.043 0.337 -2.303 1.00 0.00 O ATOM 240 CB PRO A 16 5.535 -1.803 0.383 1.00 0.00 C ATOM 241 CG PRO A 16 5.810 -3.289 0.263 1.00 0.00 C ATOM 242 CD PRO A 16 5.878 -3.541 -1.246 1.00 0.00 C ATOM 0 HA PRO A 16 3.514 -1.643 -0.539 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.451 -1.218 0.297 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.088 -1.555 1.346 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.744 -3.562 0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.021 -3.878 0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.898 -3.455 -1.622 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.528 -4.541 -1.502 1.00 0.00 H new ATOM 250 N CYS A 17 4.131 0.845 -0.303 1.00 0.00 N ATOM 251 CA CYS A 17 3.979 2.281 -0.582 1.00 0.00 C ATOM 252 C CYS A 17 5.319 3.053 -0.427 1.00 0.00 C ATOM 253 O CYS A 17 6.328 2.580 0.110 1.00 0.00 O ATOM 254 CB CYS A 17 2.845 2.765 0.279 1.00 0.00 C ATOM 255 SG CYS A 17 1.380 1.803 -0.106 1.00 0.00 S ATOM 0 H CYS A 17 3.843 0.574 0.637 1.00 0.00 H new ATOM 0 HA CYS A 17 3.723 2.472 -1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.100 2.660 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.660 3.824 0.100 1.00 0.00 H new ATOM 260 N CYS A 18 5.272 4.264 -0.985 1.00 0.00 N ATOM 261 CA CYS A 18 6.460 5.146 -1.128 1.00 0.00 C ATOM 262 C CYS A 18 6.923 5.816 0.179 1.00 0.00 C ATOM 263 O CYS A 18 6.229 6.715 0.646 1.00 0.00 O ATOM 264 CB CYS A 18 6.277 6.266 -2.185 1.00 0.00 C ATOM 265 SG CYS A 18 6.154 5.662 -3.876 1.00 0.00 S ATOM 0 H CYS A 18 4.414 4.673 -1.355 1.00 0.00 H new ATOM 0 HA CYS A 18 7.227 4.444 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.378 6.834 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.117 6.957 -2.117 1.00 0.00 H new ATOM 270 N GLU A 19 8.122 5.477 0.700 1.00 0.00 N ATOM 271 CA GLU A 19 8.699 6.088 1.945 1.00 0.00 C ATOM 272 C GLU A 19 8.545 7.648 1.996 1.00 0.00 C ATOM 273 O GLU A 19 8.904 8.285 0.998 1.00 0.00 O ATOM 274 CB GLU A 19 10.178 5.667 2.140 1.00 0.00 C ATOM 275 CG GLU A 19 10.320 4.268 2.774 1.00 0.00 C ATOM 276 CD GLU A 19 11.766 3.769 2.809 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.259 3.060 1.933 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.437 4.202 3.924 1.00 0.00 O ATOM 0 H GLU A 19 8.727 4.773 0.278 1.00 0.00 H new ATOM 0 HA GLU A 19 8.114 5.696 2.777 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.685 5.677 1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.680 6.400 2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.926 4.294 3.790 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.710 3.558 2.214 1.00 0.00 H new ATOM 286 N PRO A 20 8.004 8.301 3.066 1.00 0.00 N ATOM 287 CA PRO A 20 7.619 7.670 4.375 1.00 0.00 C ATOM 288 C PRO A 20 6.323 6.796 4.527 1.00 0.00 C ATOM 289 O PRO A 20 5.976 6.403 5.645 1.00 0.00 O ATOM 290 CB PRO A 20 7.449 8.968 5.205 1.00 0.00 C ATOM 291 CG PRO A 20 6.766 9.941 4.234 1.00 0.00 C ATOM 292 CD PRO A 20 7.501 9.684 2.926 1.00 0.00 C ATOM 0 HA PRO A 20 8.356 6.910 4.634 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.841 8.797 6.093 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.410 9.353 5.546 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.698 9.740 4.144 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.869 10.976 4.559 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.836 9.782 2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.316 10.393 2.780 1.00 0.00 H new ATOM 300 N TYR A 21 5.638 6.478 3.423 1.00 0.00 N ATOM 301 CA TYR A 21 4.329 5.798 3.399 1.00 0.00 C ATOM 302 C TYR A 21 4.418 4.277 3.618 1.00 0.00 C ATOM 303 O TYR A 21 5.501 3.678 3.657 1.00 0.00 O ATOM 304 CB TYR A 21 3.604 6.120 2.045 1.00 0.00 C ATOM 305 CG TYR A 21 3.556 7.564 1.507 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.733 8.665 2.353 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.394 7.771 0.135 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.726 9.961 1.846 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.390 9.071 -0.373 1.00 0.00 C ATOM 310 CZ TYR A 21 3.570 10.162 0.478 1.00 0.00 C ATOM 311 OH TYR A 21 3.575 11.433 -0.034 1.00 0.00 O ATOM 0 H TYR A 21 5.987 6.692 2.489 1.00 0.00 H new ATOM 0 HA TYR A 21 3.752 6.183 4.240 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.072 5.505 1.276 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.573 5.779 2.143 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.877 8.507 3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.272 6.929 -0.530 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.841 10.805 2.510 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.247 9.233 -1.431 1.00 0.00 H new ATOM 0 HH TYR A 21 3.456 11.395 -1.006 1.00 0.00 H new ATOM 321 N THR A 22 3.227 3.673 3.753 1.00 0.00 N ATOM 322 CA THR A 22 3.118 2.211 3.853 1.00 0.00 C ATOM 323 C THR A 22 1.679 1.780 3.470 1.00 0.00 C ATOM 324 O THR A 22 0.647 2.279 3.929 1.00 0.00 O ATOM 325 CB THR A 22 3.472 1.599 5.236 1.00 0.00 C ATOM 326 OG1 THR A 22 4.403 2.367 5.995 1.00 0.00 O ATOM 327 CG2 THR A 22 4.013 0.159 5.172 1.00 0.00 C ATOM 0 H THR A 22 2.336 4.168 3.795 1.00 0.00 H new ATOM 0 HA THR A 22 3.868 1.824 3.164 1.00 0.00 H new ATOM 0 HB THR A 22 2.503 1.602 5.735 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.575 1.921 6.850 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.235 -0.191 6.180 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.265 -0.491 4.718 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.923 0.139 4.572 1.00 0.00 H new ATOM 335 N CYS A 23 1.731 0.715 2.689 1.00 0.00 N ATOM 336 CA CYS A 23 0.586 -0.058 2.202 1.00 0.00 C ATOM 337 C CYS A 23 -0.262 -0.725 3.303 1.00 0.00 C ATOM 338 O CYS A 23 0.179 -1.681 3.954 1.00 0.00 O ATOM 339 CB CYS A 23 1.273 -1.131 1.317 1.00 0.00 C ATOM 340 SG CYS A 23 0.119 -2.325 0.666 1.00 0.00 S ATOM 0 H CYS A 23 2.619 0.340 2.355 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.136 0.580 1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.787 -0.640 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.033 -1.648 1.903 1.00 0.00 H new ATOM 345 N THR A 24 -1.491 -0.206 3.485 1.00 0.00 N ATOM 346 CA THR A 24 -2.484 -0.820 4.402 1.00 0.00 C ATOM 347 C THR A 24 -3.407 -1.834 3.624 1.00 0.00 C ATOM 348 O THR A 24 -4.638 -1.769 3.672 1.00 0.00 O ATOM 349 CB THR A 24 -3.212 0.299 5.222 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.859 -0.334 6.322 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.276 1.192 4.550 1.00 0.00 C ATOM 0 H THR A 24 -1.824 0.635 3.013 1.00 0.00 H new ATOM 0 HA THR A 24 -1.996 -1.440 5.154 1.00 0.00 H new ATOM 0 HB THR A 24 -2.401 0.992 5.445 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.325 0.340 6.859 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.665 1.905 5.277 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.825 1.732 3.718 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.091 0.571 4.179 1.00 0.00 H new ATOM 359 N SER A 25 -2.765 -2.809 2.936 1.00 0.00 N ATOM 360 CA SER A 25 -3.412 -3.795 2.056 1.00 0.00 C ATOM 361 C SER A 25 -2.831 -5.229 2.285 1.00 0.00 C ATOM 362 O SER A 25 -1.844 -5.463 2.992 1.00 0.00 O ATOM 363 CB SER A 25 -3.200 -3.377 0.589 1.00 0.00 C ATOM 364 OG SER A 25 -3.929 -4.183 -0.324 1.00 0.00 O ATOM 0 H SER A 25 -1.753 -2.929 2.984 1.00 0.00 H new ATOM 0 HA SER A 25 -4.476 -3.823 2.289 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.499 -2.336 0.466 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.138 -3.434 0.350 1.00 0.00 H new ATOM 0 HG SER A 25 -4.023 -3.709 -1.176 1.00 0.00 H new ATOM 370 N ASP A 26 -3.493 -6.187 1.630 1.00 0.00 N ATOM 371 CA ASP A 26 -3.070 -7.606 1.528 1.00 0.00 C ATOM 372 C ASP A 26 -3.297 -7.935 0.024 1.00 0.00 C ATOM 373 O ASP A 26 -2.352 -8.291 -0.674 1.00 0.00 O ATOM 374 CB ASP A 26 -3.769 -8.582 2.520 1.00 0.00 C ATOM 375 CG ASP A 26 -5.306 -8.535 2.633 1.00 0.00 C ATOM 376 OD1 ASP A 26 -5.908 -7.696 3.302 1.00 0.00 O ATOM 377 OD2 ASP A 26 -5.913 -9.525 1.906 1.00 0.00 O ATOM 0 H ASP A 26 -4.367 -6.001 1.137 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.033 -7.745 1.835 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.487 -9.597 2.241 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.357 -8.398 3.512 1.00 0.00 H new ATOM 383 N TYR A 27 -4.524 -7.738 -0.478 1.00 0.00 N ATOM 384 CA TYR A 27 -4.912 -7.874 -1.881 1.00 0.00 C ATOM 385 C TYR A 27 -5.486 -6.573 -2.520 1.00 0.00 C ATOM 386 O TYR A 27 -5.181 -6.269 -3.677 1.00 0.00 O ATOM 387 CB TYR A 27 -5.916 -9.040 -1.955 1.00 0.00 C ATOM 388 CG TYR A 27 -5.275 -10.415 -2.228 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.783 -10.726 -3.501 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.116 -11.340 -1.189 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.128 -11.934 -3.725 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.475 -12.554 -1.418 1.00 0.00 C ATOM 393 CZ TYR A 27 -3.983 -12.852 -2.687 1.00 0.00 C ATOM 394 OH TYR A 27 -3.328 -14.036 -2.908 1.00 0.00 O ATOM 0 H TYR A 27 -5.308 -7.466 0.116 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.020 -8.076 -2.474 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.467 -9.089 -1.016 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.642 -8.829 -2.740 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.912 -10.026 -4.313 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.493 -11.110 -0.203 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.732 -12.160 -4.704 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.359 -13.264 -0.613 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.314 -14.561 -2.081 1.00 0.00 H new ATOM 404 N TYR A 28 -6.363 -5.865 -1.789 1.00 0.00 N ATOM 405 CA TYR A 28 -7.110 -4.701 -2.228 1.00 0.00 C ATOM 406 C TYR A 28 -7.154 -3.800 -0.956 1.00 0.00 C ATOM 407 O TYR A 28 -7.866 -4.080 0.016 1.00 0.00 O ATOM 408 CB TYR A 28 -8.457 -5.229 -2.767 1.00 0.00 C ATOM 409 CG TYR A 28 -9.530 -4.164 -2.913 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.510 -3.321 -4.021 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.456 -3.955 -1.887 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.423 -2.271 -4.112 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.368 -2.905 -1.982 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.351 -2.062 -3.093 1.00 0.00 C ATOM 415 OH TYR A 28 -12.244 -1.025 -3.181 1.00 0.00 O ATOM 0 H TYR A 28 -6.573 -6.114 -0.822 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.702 -4.102 -3.042 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.289 -5.695 -3.738 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.823 -6.008 -2.098 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.788 -3.480 -4.809 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.465 -4.604 -1.024 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.411 -1.619 -4.973 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.089 -2.744 -1.194 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.821 -1.022 -2.389 1.00 0.00 H new ATOM 425 N GLY A 29 -6.367 -2.725 -0.993 1.00 0.00 N ATOM 426 CA GLY A 29 -6.265 -1.751 0.098 1.00 0.00 C ATOM 427 C GLY A 29 -5.694 -0.452 -0.454 1.00 0.00 C ATOM 428 O GLY A 29 -5.975 -0.083 -1.597 1.00 0.00 O ATOM 0 H GLY A 29 -5.773 -2.501 -1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.246 -1.574 0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.624 -2.138 0.890 1.00 0.00 H new ATOM 432 N ASN A 30 -4.957 0.289 0.378 1.00 0.00 N ATOM 433 CA ASN A 30 -4.448 1.628 -0.033 1.00 0.00 C ATOM 434 C ASN A 30 -3.199 2.062 0.771 1.00 0.00 C ATOM 435 O ASN A 30 -2.981 1.666 1.910 1.00 0.00 O ATOM 436 CB ASN A 30 -5.525 2.764 0.049 1.00 0.00 C ATOM 437 CG ASN A 30 -6.732 2.713 -0.906 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.637 3.069 -2.080 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.889 2.285 -0.423 1.00 0.00 N ATOM 0 H ASN A 30 -4.696 0.005 1.322 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.174 1.496 -1.080 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.911 2.780 1.068 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.016 3.714 -0.113 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.711 2.248 -1.026 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.958 1.992 0.552 1.00 0.00 H new ATOM 446 N CYS A 31 -2.398 2.943 0.160 1.00 0.00 N ATOM 447 CA CYS A 31 -1.227 3.580 0.800 1.00 0.00 C ATOM 448 C CYS A 31 -1.632 4.693 1.787 1.00 0.00 C ATOM 449 O CYS A 31 -2.458 5.563 1.484 1.00 0.00 O ATOM 450 CB CYS A 31 -0.349 4.183 -0.283 1.00 0.00 C ATOM 451 SG CYS A 31 0.257 2.870 -1.304 1.00 0.00 S ATOM 0 H CYS A 31 -2.541 3.241 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.696 2.813 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.918 4.896 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.481 4.731 0.163 1.00 0.00 H new ATOM 456 N SER A 32 -1.010 4.639 2.968 1.00 0.00 N ATOM 457 CA SER A 32 -1.168 5.671 4.004 1.00 0.00 C ATOM 458 C SER A 32 0.105 5.627 4.873 1.00 0.00 C ATOM 459 O SER A 32 0.233 4.929 5.880 1.00 0.00 O ATOM 460 CB SER A 32 -2.470 5.501 4.795 1.00 0.00 C ATOM 461 OG SER A 32 -2.690 6.602 5.667 1.00 0.00 O ATOM 462 OXT SER A 32 1.092 6.437 4.379 1.00 0.00 O ATOM 0 H SER A 32 -0.383 3.881 3.236 1.00 0.00 H new ATOM 0 HA SER A 32 -1.267 6.662 3.562 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.308 5.408 4.105 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.429 4.578 5.374 1.00 0.00 H new ATOM 0 HG SER A 32 -3.452 7.127 5.345 1.00 0.00 H new TER 469 SER A 32