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+ -170:sc= 0 (180deg=-0.0426) USER MOD Set 1.2: A 32 SER OG : rot 108:sc= 0.551 USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.254 (180deg=0.0112) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.092) 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= -0.0136 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -5:sc= -0.504 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 ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.508 1.750 -5.723 1.00 0.00 N ATOM 2 CA CYS A 1 6.525 1.941 -4.634 1.00 0.00 C ATOM 3 C CYS A 1 5.283 2.745 -5.094 1.00 0.00 C ATOM 4 O CYS A 1 5.030 2.980 -6.282 1.00 0.00 O ATOM 5 CB CYS A 1 7.235 2.530 -3.409 1.00 0.00 C ATOM 6 SG CYS A 1 8.013 4.111 -3.763 1.00 0.00 S ATOM 0 H1 CYS A 1 7.898 0.787 -5.674 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.040 1.888 -6.641 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.279 2.441 -5.620 1.00 0.00 H new ATOM 0 HA CYS A 1 6.118 0.973 -4.341 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.515 2.655 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.990 1.827 -3.057 1.00 0.00 H new ATOM 13 N ILE A 2 4.477 3.095 -4.080 1.00 0.00 N ATOM 14 CA ILE A 2 3.149 3.726 -4.250 1.00 0.00 C ATOM 15 C ILE A 2 3.049 5.120 -3.521 1.00 0.00 C ATOM 16 O ILE A 2 3.527 5.227 -2.388 1.00 0.00 O ATOM 17 CB ILE A 2 2.068 2.708 -3.781 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.075 1.330 -4.516 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.615 3.243 -3.854 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.448 0.239 -3.655 1.00 0.00 C ATOM 0 H ILE A 2 4.729 2.948 -3.103 1.00 0.00 H new ATOM 0 HA ILE A 2 2.982 3.960 -5.301 1.00 0.00 H new ATOM 0 HB ILE A 2 2.370 2.560 -2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.528 1.414 -5.455 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.099 1.054 -4.767 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.074 2.472 -3.510 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.520 4.124 -3.220 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.377 3.509 -4.884 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.468 -0.707 -4.195 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.011 0.139 -2.727 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.416 0.504 -3.426 1.00 0.00 H new ATOM 32 N PRO A 3 2.370 6.173 -4.078 1.00 0.00 N ATOM 33 CA PRO A 3 2.155 7.473 -3.379 1.00 0.00 C ATOM 34 C PRO A 3 1.042 7.445 -2.274 1.00 0.00 C ATOM 35 O PRO A 3 0.409 6.414 -2.032 1.00 0.00 O ATOM 36 CB PRO A 3 1.850 8.396 -4.578 1.00 0.00 C ATOM 37 CG PRO A 3 1.142 7.519 -5.612 1.00 0.00 C ATOM 38 CD PRO A 3 1.747 6.128 -5.418 1.00 0.00 C ATOM 0 HA PRO A 3 3.004 7.797 -2.777 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.219 9.232 -4.277 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.767 8.820 -4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.064 7.508 -5.451 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.309 7.886 -6.624 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.983 5.353 -5.474 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.484 5.905 -6.190 1.00 0.00 H new ATOM 46 N LYS A 4 0.814 8.589 -1.596 1.00 0.00 N ATOM 47 CA LYS A 4 -0.131 8.686 -0.445 1.00 0.00 C ATOM 48 C LYS A 4 -1.617 8.591 -0.874 1.00 0.00 C ATOM 49 O LYS A 4 -2.086 9.284 -1.782 1.00 0.00 O ATOM 50 CB LYS A 4 0.168 9.959 0.384 1.00 0.00 C ATOM 51 CG LYS A 4 -0.155 9.817 1.885 1.00 0.00 C ATOM 52 CD LYS A 4 0.676 8.839 2.724 1.00 0.00 C ATOM 53 CE LYS A 4 0.934 9.305 4.172 1.00 0.00 C ATOM 54 NZ LYS A 4 -0.269 9.245 5.020 1.00 0.00 N ATOM 0 H LYS A 4 1.273 9.471 -1.823 1.00 0.00 H new ATOM 0 HA LYS A 4 0.034 7.819 0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.222 10.215 0.272 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.407 10.790 -0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.063 10.804 2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.201 9.523 1.972 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.166 7.876 2.750 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.634 8.678 2.230 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.714 8.685 4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.310 10.328 4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.081 9.724 5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.059 9.717 4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.517 8.251 5.200 1.00 0.00 H new ATOM 68 N TRP A 5 -2.318 7.678 -0.180 1.00 0.00 N ATOM 69 CA TRP A 5 -3.735 7.298 -0.414 1.00 0.00 C ATOM 70 C TRP A 5 -3.950 6.728 -1.853 1.00 0.00 C ATOM 71 O TRP A 5 -4.658 7.292 -2.695 1.00 0.00 O ATOM 72 CB TRP A 5 -4.750 8.428 -0.088 1.00 0.00 C ATOM 73 CG TRP A 5 -4.761 8.789 1.400 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.772 9.614 1.932 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.316 8.120 2.474 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.686 9.512 3.330 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.653 8.568 3.648 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.200 7.011 2.527 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -4.881 7.913 4.882 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.424 6.398 3.760 1.00 0.00 C ATOM 81 CH2 TRP A 5 -5.776 6.842 4.920 1.00 0.00 C ATOM 0 H TRP A 5 -1.902 7.159 0.593 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.945 6.501 0.299 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.503 9.314 -0.673 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.749 8.114 -0.391 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.143 10.259 1.337 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.061 10.013 3.962 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.688 6.650 1.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.372 8.236 5.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.110 5.566 3.821 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.972 6.347 5.860 1.00 0.00 H new ATOM 92 N ASN A 6 -3.263 5.608 -2.114 1.00 0.00 N ATOM 93 CA ASN A 6 -3.230 4.933 -3.425 1.00 0.00 C ATOM 94 C ASN A 6 -3.019 3.441 -3.114 1.00 0.00 C ATOM 95 O ASN A 6 -2.235 3.032 -2.253 1.00 0.00 O ATOM 96 CB ASN A 6 -2.174 5.579 -4.363 1.00 0.00 C ATOM 97 CG ASN A 6 -2.189 5.095 -5.826 1.00 0.00 C ATOM 98 OD1 ASN A 6 -1.906 3.938 -6.134 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.497 5.974 -6.765 1.00 0.00 N ATOM 0 H ASN A 6 -2.702 5.133 -1.407 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.154 5.045 -3.992 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.322 6.659 -4.356 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.184 5.390 -3.948 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.500 5.693 -7.745 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.732 6.933 -6.509 1.00 0.00 H new ATOM 106 N ARG A 7 -3.747 2.639 -3.886 1.00 0.00 N ATOM 107 CA ARG A 7 -3.854 1.189 -3.684 1.00 0.00 C ATOM 108 C ARG A 7 -2.538 0.352 -3.673 1.00 0.00 C ATOM 109 O ARG A 7 -1.633 0.553 -4.486 1.00 0.00 O ATOM 110 CB ARG A 7 -4.885 0.673 -4.727 1.00 0.00 C ATOM 111 CG ARG A 7 -5.189 -0.813 -4.520 1.00 0.00 C ATOM 112 CD ARG A 7 -6.268 -1.413 -5.434 1.00 0.00 C ATOM 113 NE ARG A 7 -6.225 -2.895 -5.347 1.00 0.00 N ATOM 114 CZ ARG A 7 -7.009 -3.725 -6.058 1.00 0.00 C ATOM 115 NH1 ARG A 7 -7.968 -3.316 -6.888 1.00 0.00 N ATOM 116 NH2 ARG A 7 -6.816 -5.024 -5.926 1.00 0.00 N ATOM 0 H ARG A 7 -4.288 2.978 -4.681 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.179 1.036 -2.655 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.807 1.250 -4.647 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.497 0.830 -5.733 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.266 -1.376 -4.662 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.495 -0.960 -3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.252 -1.049 -5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.106 -1.094 -6.464 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.554 -3.313 -4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.143 -2.319 -7.014 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.527 -4.000 -7.398 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.090 -5.371 -5.299 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.393 -5.681 -6.451 1.00 0.00 H new ATOM 130 N CYS A 8 -2.558 -0.640 -2.757 1.00 0.00 N ATOM 131 CA CYS A 8 -1.524 -1.662 -2.580 1.00 0.00 C ATOM 132 C CYS A 8 -2.086 -3.107 -2.750 1.00 0.00 C ATOM 133 O CYS A 8 -3.293 -3.369 -2.670 1.00 0.00 O ATOM 134 CB CYS A 8 -1.009 -1.529 -1.136 1.00 0.00 C ATOM 135 SG CYS A 8 0.017 -0.108 -0.842 1.00 0.00 S ATOM 0 H CYS A 8 -3.329 -0.748 -2.098 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.748 -1.511 -3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.865 -1.488 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.445 -2.426 -0.882 1.00 0.00 H new ATOM 140 N GLY A 9 -1.148 -4.047 -2.944 1.00 0.00 N ATOM 141 CA GLY A 9 -1.442 -5.480 -2.990 1.00 0.00 C ATOM 142 C GLY A 9 -0.145 -6.311 -2.832 1.00 0.00 C ATOM 143 O GLY A 9 0.277 -6.853 -3.851 1.00 0.00 O ATOM 0 H GLY A 9 -0.160 -3.829 -3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.144 -5.738 -2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.925 -5.727 -3.935 1.00 0.00 H new ATOM 147 N PRO A 10 0.504 -6.470 -1.638 1.00 0.00 N ATOM 148 CA PRO A 10 1.757 -7.264 -1.477 1.00 0.00 C ATOM 149 C PRO A 10 1.718 -8.789 -1.665 1.00 0.00 C ATOM 150 O PRO A 10 2.698 -9.369 -2.141 1.00 0.00 O ATOM 151 CB PRO A 10 2.204 -6.953 -0.035 1.00 0.00 C ATOM 152 CG PRO A 10 0.978 -6.385 0.680 1.00 0.00 C ATOM 153 CD PRO A 10 0.153 -5.725 -0.419 1.00 0.00 C ATOM 0 HA PRO A 10 2.420 -6.966 -2.290 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.563 -7.853 0.464 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.025 -6.236 -0.028 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.413 -7.172 1.180 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.266 -5.664 1.445 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.914 -5.789 -0.208 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.395 -4.667 -0.517 1.00 0.00 H new ATOM 161 N LYS A 11 0.629 -9.446 -1.248 1.00 0.00 N ATOM 162 CA LYS A 11 0.425 -10.880 -1.520 1.00 0.00 C ATOM 163 C LYS A 11 0.320 -11.210 -3.060 1.00 0.00 C ATOM 164 O LYS A 11 0.507 -12.366 -3.444 1.00 0.00 O ATOM 165 CB LYS A 11 -0.839 -11.315 -0.752 1.00 0.00 C ATOM 166 CG LYS A 11 -0.845 -11.273 0.791 1.00 0.00 C ATOM 167 CD LYS A 11 0.150 -12.237 1.474 1.00 0.00 C ATOM 168 CE LYS A 11 0.180 -12.138 3.011 1.00 0.00 C ATOM 169 NZ LYS A 11 -1.042 -12.657 3.658 1.00 0.00 N ATOM 0 H LYS A 11 -0.127 -9.010 -0.720 1.00 0.00 H new ATOM 0 HA LYS A 11 1.295 -11.441 -1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.662 -10.691 -1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.067 -12.338 -1.051 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.621 -10.256 1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.851 -11.504 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.103 -13.259 1.193 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.151 -12.039 1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.042 -12.689 3.386 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.319 -11.096 3.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.956 -12.561 4.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.866 -12.116 3.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.165 -13.660 3.413 1.00 0.00 H new ATOM 183 N MET A 12 0.041 -10.186 -3.909 1.00 0.00 N ATOM 184 CA MET A 12 0.028 -10.261 -5.368 1.00 0.00 C ATOM 185 C MET A 12 1.386 -9.745 -5.954 1.00 0.00 C ATOM 186 O MET A 12 2.141 -10.533 -6.528 1.00 0.00 O ATOM 187 CB MET A 12 -1.238 -9.511 -5.865 1.00 0.00 C ATOM 188 CG MET A 12 -1.544 -9.706 -7.354 1.00 0.00 C ATOM 189 SD MET A 12 -3.040 -8.791 -7.777 1.00 0.00 S ATOM 190 CE MET A 12 -3.098 -9.056 -9.559 1.00 0.00 C ATOM 0 H MET A 12 -0.189 -9.253 -3.567 1.00 0.00 H new ATOM 0 HA MET A 12 -0.044 -11.287 -5.730 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.096 -9.846 -5.283 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.116 -8.446 -5.668 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.707 -9.357 -7.958 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.677 -10.765 -7.575 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.970 -8.551 -9.974 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.194 -8.653 -10.016 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.165 -10.124 -9.766 1.00 0.00 H new ATOM 200 N ASP A 13 1.681 -8.437 -5.791 1.00 0.00 N ATOM 201 CA ASP A 13 2.857 -7.740 -6.385 1.00 0.00 C ATOM 202 C ASP A 13 4.158 -7.518 -5.584 1.00 0.00 C ATOM 203 O ASP A 13 5.169 -7.097 -6.156 1.00 0.00 O ATOM 204 CB ASP A 13 2.324 -6.416 -6.977 1.00 0.00 C ATOM 205 CG ASP A 13 1.385 -6.538 -8.191 1.00 0.00 C ATOM 206 OD1 ASP A 13 0.159 -6.477 -8.107 1.00 0.00 O ATOM 207 OD2 ASP A 13 2.074 -6.728 -9.361 1.00 0.00 O ATOM 0 H ASP A 13 1.098 -7.816 -5.230 1.00 0.00 H new ATOM 0 HA ASP A 13 3.249 -8.458 -7.105 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.796 -5.878 -6.190 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.178 -5.803 -7.266 1.00 0.00 H new ATOM 213 N GLY A 14 4.130 -7.835 -4.300 1.00 0.00 N ATOM 214 CA GLY A 14 5.230 -7.600 -3.335 1.00 0.00 C ATOM 215 C GLY A 14 5.938 -6.241 -3.381 1.00 0.00 C ATOM 216 O GLY A 14 7.170 -6.175 -3.414 1.00 0.00 O ATOM 0 H GLY A 14 3.319 -8.280 -3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.830 -7.736 -2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.981 -8.375 -3.487 1.00 0.00 H new ATOM 220 N VAL A 15 5.114 -5.185 -3.371 1.00 0.00 N ATOM 221 CA VAL A 15 5.578 -3.807 -3.565 1.00 0.00 C ATOM 222 C VAL A 15 4.978 -2.842 -2.492 1.00 0.00 C ATOM 223 O VAL A 15 3.980 -2.173 -2.777 1.00 0.00 O ATOM 224 CB VAL A 15 5.318 -3.469 -5.080 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.828 -3.400 -5.508 1.00 0.00 C ATOM 226 CG2 VAL A 15 6.029 -2.167 -5.489 1.00 0.00 C ATOM 0 H VAL A 15 4.107 -5.263 -3.228 1.00 0.00 H new ATOM 0 HA VAL A 15 6.645 -3.675 -3.388 1.00 0.00 H new ATOM 0 HB VAL A 15 5.739 -4.323 -5.612 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.765 -3.161 -6.570 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.352 -4.363 -5.324 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.319 -2.628 -4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.831 -1.959 -6.541 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.657 -1.343 -4.880 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.103 -2.275 -5.336 1.00 0.00 H new ATOM 236 N PRO A 16 5.575 -2.690 -1.269 1.00 0.00 N ATOM 237 CA PRO A 16 5.119 -1.688 -0.273 1.00 0.00 C ATOM 238 C PRO A 16 5.158 -0.204 -0.733 1.00 0.00 C ATOM 239 O PRO A 16 5.650 0.141 -1.812 1.00 0.00 O ATOM 240 CB PRO A 16 6.064 -1.939 0.918 1.00 0.00 C ATOM 241 CG PRO A 16 6.356 -3.425 0.840 1.00 0.00 C ATOM 242 CD PRO A 16 6.459 -3.710 -0.661 1.00 0.00 C ATOM 0 HA PRO A 16 4.059 -1.819 -0.056 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.976 -1.347 0.837 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.594 -1.673 1.865 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.282 -3.677 1.357 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.563 -4.012 1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.485 -3.616 -1.018 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.129 -4.721 -0.901 1.00 0.00 H new ATOM 250 N CYS A 17 4.619 0.663 0.127 1.00 0.00 N ATOM 251 CA CYS A 17 4.459 2.098 -0.161 1.00 0.00 C ATOM 252 C CYS A 17 5.796 2.879 -0.039 1.00 0.00 C ATOM 253 O CYS A 17 6.824 2.410 0.465 1.00 0.00 O ATOM 254 CB CYS A 17 3.364 2.611 0.730 1.00 0.00 C ATOM 255 SG CYS A 17 1.866 1.753 0.343 1.00 0.00 S ATOM 0 H CYS A 17 4.278 0.392 1.049 1.00 0.00 H new ATOM 0 HA CYS A 17 4.171 2.254 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.627 2.459 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.232 3.684 0.587 1.00 0.00 H new ATOM 260 N CYS A 18 5.718 4.096 -0.574 1.00 0.00 N ATOM 261 CA CYS A 18 6.891 4.996 -0.726 1.00 0.00 C ATOM 262 C CYS A 18 7.340 5.661 0.588 1.00 0.00 C ATOM 263 O CYS A 18 6.621 6.526 1.077 1.00 0.00 O ATOM 264 CB CYS A 18 6.684 6.111 -1.781 1.00 0.00 C ATOM 265 SG CYS A 18 6.609 5.499 -3.472 1.00 0.00 S ATOM 0 H CYS A 18 4.846 4.498 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 18 7.674 4.318 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.761 6.646 -1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.498 6.832 -1.700 1.00 0.00 H new ATOM 270 N GLU A 19 8.548 5.344 1.102 1.00 0.00 N ATOM 271 CA GLU A 19 9.102 5.937 2.366 1.00 0.00 C ATOM 272 C GLU A 19 8.913 7.490 2.452 1.00 0.00 C ATOM 273 O GLU A 19 9.255 8.158 1.467 1.00 0.00 O ATOM 274 CB GLU A 19 10.590 5.544 2.561 1.00 0.00 C ATOM 275 CG GLU A 19 10.759 4.130 3.153 1.00 0.00 C ATOM 276 CD GLU A 19 12.217 3.668 3.197 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.950 3.830 4.172 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.603 3.059 2.031 1.00 0.00 O ATOM 0 H GLU A 19 9.176 4.671 0.662 1.00 0.00 H new ATOM 0 HA GLU A 19 8.520 5.512 3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.104 5.595 1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.070 6.269 3.219 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.348 4.114 4.163 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.178 3.423 2.561 1.00 0.00 H new ATOM 286 N PRO A 20 8.362 8.107 3.537 1.00 0.00 N ATOM 287 CA PRO A 20 7.998 7.442 4.835 1.00 0.00 C ATOM 288 C PRO A 20 6.717 6.543 4.979 1.00 0.00 C ATOM 289 O PRO A 20 6.382 6.127 6.093 1.00 0.00 O ATOM 290 CB PRO A 20 7.811 8.719 5.693 1.00 0.00 C ATOM 291 CG PRO A 20 7.103 9.699 4.746 1.00 0.00 C ATOM 292 CD PRO A 20 7.839 9.486 3.432 1.00 0.00 C ATOM 0 HA PRO A 20 8.750 6.689 5.072 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.212 8.519 6.582 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.767 9.114 6.035 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.040 9.477 4.655 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.185 10.729 5.094 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.171 9.596 2.578 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.644 10.210 3.303 1.00 0.00 H new ATOM 300 N TYR A 21 6.032 6.228 3.875 1.00 0.00 N ATOM 301 CA TYR A 21 4.732 5.529 3.851 1.00 0.00 C ATOM 302 C TYR A 21 4.837 4.002 4.047 1.00 0.00 C ATOM 303 O TYR A 21 5.924 3.412 4.077 1.00 0.00 O ATOM 304 CB TYR A 21 4.004 5.867 2.504 1.00 0.00 C ATOM 305 CG TYR A 21 3.940 7.316 1.977 1.00 0.00 C ATOM 306 CD1 TYR A 21 4.097 8.411 2.833 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.783 7.533 0.605 1.00 0.00 C ATOM 308 CE1 TYR A 21 4.075 9.711 2.337 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.764 8.837 0.109 1.00 0.00 C ATOM 310 CZ TYR A 21 3.922 9.922 0.970 1.00 0.00 C ATOM 311 OH TYR A 21 3.912 11.199 0.471 1.00 0.00 O ATOM 0 H TYR A 21 6.373 6.457 2.941 1.00 0.00 H new ATOM 0 HA TYR A 21 4.155 5.887 4.704 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.475 5.265 1.727 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.976 5.516 2.600 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.237 8.246 3.891 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.677 6.695 -0.068 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.176 10.551 3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.626 9.007 -0.949 1.00 0.00 H new ATOM 0 HH TYR A 21 3.797 11.169 -0.502 1.00 0.00 H new ATOM 321 N THR A 22 3.652 3.383 4.173 1.00 0.00 N ATOM 322 CA THR A 22 3.547 1.916 4.248 1.00 0.00 C ATOM 323 C THR A 22 2.106 1.500 3.842 1.00 0.00 C ATOM 324 O THR A 22 1.088 2.011 4.321 1.00 0.00 O ATOM 325 CB THR A 22 3.891 1.274 5.616 1.00 0.00 C ATOM 326 OG1 THR A 22 4.833 2.018 6.384 1.00 0.00 O ATOM 327 CG2 THR A 22 4.410 -0.172 5.526 1.00 0.00 C ATOM 0 H THR A 22 2.758 3.872 4.225 1.00 0.00 H new ATOM 0 HA THR A 22 4.307 1.539 3.564 1.00 0.00 H new ATOM 0 HB THR A 22 2.923 1.278 6.117 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.001 1.556 7.232 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.626 -0.544 6.527 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.652 -0.802 5.061 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.320 -0.195 4.926 1.00 0.00 H new ATOM 335 N CYS A 23 2.112 0.459 3.018 1.00 0.00 N ATOM 336 CA CYS A 23 0.909 -0.249 2.536 1.00 0.00 C ATOM 337 C CYS A 23 0.064 -0.880 3.675 1.00 0.00 C ATOM 338 O CYS A 23 0.500 -1.841 4.320 1.00 0.00 O ATOM 339 CB CYS A 23 1.392 -1.393 1.595 1.00 0.00 C ATOM 340 SG CYS A 23 1.702 -0.866 -0.094 1.00 0.00 S ATOM 0 H CYS A 23 2.977 0.064 2.649 1.00 0.00 H new ATOM 0 HA CYS A 23 0.271 0.478 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.306 -1.825 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.642 -2.184 1.586 1.00 0.00 H new ATOM 345 N THR A 24 -1.150 -0.336 3.893 1.00 0.00 N ATOM 346 CA THR A 24 -2.127 -0.920 4.852 1.00 0.00 C ATOM 347 C THR A 24 -3.089 -1.883 4.067 1.00 0.00 C ATOM 348 O THR A 24 -4.296 -1.659 3.939 1.00 0.00 O ATOM 349 CB THR A 24 -2.790 0.208 5.711 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.430 -0.424 6.815 1.00 0.00 O ATOM 351 CG2 THR A 24 -3.838 1.163 5.099 1.00 0.00 C ATOM 0 H THR A 24 -1.483 0.505 3.422 1.00 0.00 H new ATOM 0 HA THR A 24 -1.649 -1.550 5.602 1.00 0.00 H new ATOM 0 HB THR A 24 -1.944 0.864 5.915 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.857 0.255 7.378 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.173 1.870 5.858 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.392 1.708 4.267 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.690 0.586 4.739 1.00 0.00 H new ATOM 359 N SER A 25 -2.505 -2.999 3.573 1.00 0.00 N ATOM 360 CA SER A 25 -3.158 -3.969 2.681 1.00 0.00 C ATOM 361 C SER A 25 -2.684 -5.448 2.900 1.00 0.00 C ATOM 362 O SER A 25 -1.947 -5.781 3.835 1.00 0.00 O ATOM 363 CB SER A 25 -2.741 -3.503 1.262 1.00 0.00 C ATOM 364 OG SER A 25 -1.334 -3.570 1.073 1.00 0.00 O ATOM 0 H SER A 25 -1.541 -3.251 3.793 1.00 0.00 H new ATOM 0 HA SER A 25 -4.233 -3.987 2.860 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.237 -4.124 0.516 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.080 -2.480 1.102 1.00 0.00 H new ATOM 0 HG SER A 25 -0.902 -3.824 1.915 1.00 0.00 H new ATOM 370 N ASP A 26 -3.122 -6.329 1.983 1.00 0.00 N ATOM 371 CA ASP A 26 -2.699 -7.747 1.868 1.00 0.00 C ATOM 372 C ASP A 26 -2.875 -8.018 0.343 1.00 0.00 C ATOM 373 O ASP A 26 -1.899 -8.273 -0.360 1.00 0.00 O ATOM 374 CB ASP A 26 -3.435 -8.734 2.827 1.00 0.00 C ATOM 375 CG ASP A 26 -4.975 -8.757 2.830 1.00 0.00 C ATOM 376 OD1 ASP A 26 -5.641 -9.573 2.194 1.00 0.00 O ATOM 377 OD2 ASP A 26 -5.508 -7.768 3.618 1.00 0.00 O ATOM 0 H ASP A 26 -3.806 -6.069 1.272 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.677 -7.922 2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.091 -9.741 2.592 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.106 -8.514 3.843 1.00 0.00 H new ATOM 383 N TYR A 27 -4.107 -7.880 -0.161 1.00 0.00 N ATOM 384 CA TYR A 27 -4.480 -7.955 -1.572 1.00 0.00 C ATOM 385 C TYR A 27 -5.060 -6.619 -2.135 1.00 0.00 C ATOM 386 O TYR A 27 -4.710 -6.214 -3.246 1.00 0.00 O ATOM 387 CB TYR A 27 -5.470 -9.121 -1.725 1.00 0.00 C ATOM 388 CG TYR A 27 -4.815 -10.493 -1.987 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.247 -10.780 -3.234 1.00 0.00 C ATOM 390 CD2 TYR A 27 -4.737 -11.445 -0.962 1.00 0.00 C ATOM 391 CE1 TYR A 27 -3.601 -11.995 -3.448 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.103 -12.665 -1.183 1.00 0.00 C ATOM 393 CZ TYR A 27 -3.536 -12.940 -2.427 1.00 0.00 C ATOM 394 OH TYR A 27 -2.888 -14.130 -2.636 1.00 0.00 O ATOM 0 H TYR A 27 -4.912 -7.703 0.440 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.584 -8.130 -2.168 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.073 -9.189 -0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.151 -8.896 -2.546 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.310 -10.056 -4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.171 -11.232 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.150 -12.205 -4.407 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.050 -13.398 -0.391 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.934 -14.675 -1.823 1.00 0.00 H new ATOM 404 N TYR A 28 -5.987 -5.991 -1.391 1.00 0.00 N ATOM 405 CA TYR A 28 -6.742 -4.806 -1.766 1.00 0.00 C ATOM 406 C TYR A 28 -6.747 -3.930 -0.481 1.00 0.00 C ATOM 407 O TYR A 28 -7.519 -4.157 0.460 1.00 0.00 O ATOM 408 CB TYR A 28 -8.113 -5.287 -2.306 1.00 0.00 C ATOM 409 CG TYR A 28 -9.265 -4.286 -2.202 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.249 -3.110 -2.953 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.282 -4.497 -1.266 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.254 -2.162 -2.789 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.288 -3.547 -1.103 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.275 -2.380 -1.865 1.00 0.00 C ATOM 415 OH TYR A 28 -12.261 -1.442 -1.699 1.00 0.00 O ATOM 0 H TYR A 28 -6.236 -6.325 -0.460 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.339 -4.191 -2.571 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -7.992 -5.563 -3.353 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.395 -6.192 -1.768 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.454 -2.935 -3.663 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.288 -5.397 -0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.243 -1.257 -3.378 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.078 -3.715 -0.386 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.894 -1.750 -1.018 1.00 0.00 H new ATOM 425 N GLY A 29 -5.864 -2.932 -0.474 1.00 0.00 N ATOM 426 CA GLY A 29 -5.795 -1.919 0.583 1.00 0.00 C ATOM 427 C GLY A 29 -5.247 -0.632 -0.015 1.00 0.00 C ATOM 428 O GLY A 29 -5.648 -0.234 -1.115 1.00 0.00 O ATOM 0 H GLY A 29 -5.169 -2.801 -1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.784 -1.748 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.154 -2.262 1.395 1.00 0.00 H new ATOM 432 N ASN A 30 -4.397 0.063 0.747 1.00 0.00 N ATOM 433 CA ASN A 30 -3.813 1.352 0.287 1.00 0.00 C ATOM 434 C ASN A 30 -2.707 1.898 1.212 1.00 0.00 C ATOM 435 O ASN A 30 -2.690 1.682 2.419 1.00 0.00 O ATOM 436 CB ASN A 30 -4.879 2.473 0.018 1.00 0.00 C ATOM 437 CG ASN A 30 -6.059 2.631 0.999 1.00 0.00 C ATOM 438 OD1 ASN A 30 -5.934 3.195 2.085 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.216 2.111 0.609 1.00 0.00 N ATOM 0 H ASN A 30 -4.093 -0.230 1.676 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.355 1.091 -0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.352 3.426 -0.020 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.296 2.300 -0.974 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.033 2.173 1.216 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.288 1.649 -0.298 1.00 0.00 H new ATOM 446 N CYS A 31 -1.805 2.675 0.598 1.00 0.00 N ATOM 447 CA CYS A 31 -0.717 3.399 1.292 1.00 0.00 C ATOM 448 C CYS A 31 -1.201 4.473 2.288 1.00 0.00 C ATOM 449 O CYS A 31 -2.071 5.299 1.989 1.00 0.00 O ATOM 450 CB CYS A 31 0.155 4.099 0.255 1.00 0.00 C ATOM 451 SG CYS A 31 0.826 2.898 -0.850 1.00 0.00 S ATOM 0 H CYS A 31 -1.806 2.825 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.176 2.644 1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.434 4.830 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.959 4.645 0.748 1.00 0.00 H new ATOM 456 N SER A 32 -0.590 4.429 3.475 1.00 0.00 N ATOM 457 CA SER A 32 -0.804 5.429 4.527 1.00 0.00 C ATOM 458 C SER A 32 0.479 5.432 5.388 1.00 0.00 C ATOM 459 O SER A 32 1.371 6.268 5.258 1.00 0.00 O ATOM 460 CB SER A 32 -2.102 5.183 5.307 1.00 0.00 C ATOM 461 OG SER A 32 -2.345 6.226 6.243 1.00 0.00 O ATOM 462 OXT SER A 32 0.535 4.390 6.284 1.00 0.00 O ATOM 0 H SER A 32 0.070 3.696 3.735 1.00 0.00 H new ATOM 0 HA SER A 32 -0.958 6.426 4.113 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.939 5.112 4.612 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.040 4.229 5.830 1.00 0.00 H new ATOM 0 HG SER A 32 -3.094 6.776 5.933 1.00 0.00 H new TER 469 SER A 32