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+ -148:sc= 0.279 (180deg=0.0341) 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=0.18) 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= -0.0067 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 176:sc= 0.634 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 47:sc= 0.0473 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.349 2.007 -6.166 1.00 0.00 N ATOM 2 CA CYS A 1 6.317 2.182 -5.120 1.00 0.00 C ATOM 3 C CYS A 1 5.106 3.012 -5.616 1.00 0.00 C ATOM 4 O CYS A 1 4.936 3.312 -6.805 1.00 0.00 O ATOM 5 CB CYS A 1 6.968 2.730 -3.848 1.00 0.00 C ATOM 6 SG CYS A 1 7.794 4.299 -4.137 1.00 0.00 S ATOM 0 H1 CYS A 1 7.820 1.089 -6.039 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.901 2.039 -7.104 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.052 2.770 -6.091 1.00 0.00 H new ATOM 0 HA CYS A 1 5.889 1.210 -4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.208 2.857 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.688 2.005 -3.468 1.00 0.00 H new ATOM 13 N ILE A 2 4.239 3.323 -4.639 1.00 0.00 N ATOM 14 CA ILE A 2 2.923 3.967 -4.878 1.00 0.00 C ATOM 15 C ILE A 2 2.768 5.381 -4.186 1.00 0.00 C ATOM 16 O ILE A 2 3.203 5.520 -3.040 1.00 0.00 O ATOM 17 CB ILE A 2 1.801 2.971 -4.459 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.842 1.594 -5.197 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.360 3.533 -4.612 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.110 0.515 -4.413 1.00 0.00 C ATOM 0 H ILE A 2 4.426 3.137 -3.654 1.00 0.00 H new ATOM 0 HA ILE A 2 2.839 4.187 -5.942 1.00 0.00 H new ATOM 0 HB ILE A 2 2.028 2.820 -3.404 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.391 1.696 -6.184 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.879 1.293 -5.350 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.360 2.777 -4.299 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.248 4.421 -3.990 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.181 3.796 -5.655 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.160 -0.428 -4.958 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.578 0.395 -3.436 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.067 0.804 -4.283 1.00 0.00 H new ATOM 32 N PRO A 3 2.081 6.411 -4.789 1.00 0.00 N ATOM 33 CA PRO A 3 1.797 7.725 -4.128 1.00 0.00 C ATOM 34 C PRO A 3 0.831 7.687 -2.888 1.00 0.00 C ATOM 35 O PRO A 3 0.409 6.614 -2.450 1.00 0.00 O ATOM 36 CB PRO A 3 1.208 8.567 -5.291 1.00 0.00 C ATOM 37 CG PRO A 3 1.529 7.840 -6.591 1.00 0.00 C ATOM 38 CD PRO A 3 1.610 6.372 -6.190 1.00 0.00 C ATOM 0 HA PRO A 3 2.703 8.129 -3.675 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.131 8.683 -5.173 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.638 9.568 -5.295 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.756 8.006 -7.341 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.469 8.188 -7.020 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.640 5.882 -6.272 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.301 5.821 -6.828 1.00 0.00 H new ATOM 46 N LYS A 4 0.477 8.866 -2.330 1.00 0.00 N ATOM 47 CA LYS A 4 -0.447 8.981 -1.164 1.00 0.00 C ATOM 48 C LYS A 4 -1.929 8.870 -1.598 1.00 0.00 C ATOM 49 O LYS A 4 -2.405 9.566 -2.500 1.00 0.00 O ATOM 50 CB LYS A 4 -0.151 10.274 -0.366 1.00 0.00 C ATOM 51 CG LYS A 4 -0.547 10.193 1.122 1.00 0.00 C ATOM 52 CD LYS A 4 0.230 9.260 2.055 1.00 0.00 C ATOM 53 CE LYS A 4 0.499 9.846 3.458 1.00 0.00 C ATOM 54 NZ LYS A 4 -0.708 9.876 4.306 1.00 0.00 N ATOM 0 H LYS A 4 0.819 9.765 -2.669 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.267 8.140 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.913 10.498 -0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.683 11.105 -0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.479 11.200 1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.596 9.901 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.325 8.328 2.163 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.183 9.011 1.589 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.270 9.255 3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.890 10.858 3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.470 10.278 5.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.437 10.462 3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.069 8.909 4.430 1.00 0.00 H new ATOM 68 N TRP A 5 -2.628 7.951 -0.908 1.00 0.00 N ATOM 69 CA TRP A 5 -4.036 7.547 -1.160 1.00 0.00 C ATOM 70 C TRP A 5 -4.232 6.981 -2.605 1.00 0.00 C ATOM 71 O TRP A 5 -4.979 7.510 -3.436 1.00 0.00 O ATOM 72 CB TRP A 5 -5.077 8.654 -0.840 1.00 0.00 C ATOM 73 CG TRP A 5 -5.100 9.023 0.644 1.00 0.00 C ATOM 74 CD1 TRP A 5 -4.145 9.895 1.158 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.607 8.333 1.731 1.00 0.00 C ATOM 76 NE1 TRP A 5 -4.033 9.807 2.554 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.944 8.815 2.892 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.434 7.183 1.802 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.110 8.147 4.130 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.606 6.563 3.039 1.00 0.00 C ATOM 81 CH2 TRP A 5 -5.955 7.036 4.185 1.00 0.00 C ATOM 0 H TRP A 5 -2.216 7.444 -0.125 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.232 6.742 -0.452 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.850 9.543 -1.429 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.068 8.315 -1.143 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.555 10.565 0.550 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.426 10.344 3.173 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.919 6.796 0.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.593 8.490 5.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.253 5.702 3.115 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.109 6.533 5.128 1.00 0.00 H new ATOM 92 N ASN A 6 -3.485 5.906 -2.880 1.00 0.00 N ATOM 93 CA ASN A 6 -3.408 5.245 -4.195 1.00 0.00 C ATOM 94 C ASN A 6 -3.290 3.746 -3.884 1.00 0.00 C ATOM 95 O ASN A 6 -2.540 3.301 -3.010 1.00 0.00 O ATOM 96 CB ASN A 6 -2.242 5.781 -5.071 1.00 0.00 C ATOM 97 CG ASN A 6 -2.509 7.118 -5.782 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.502 8.186 -5.170 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.723 7.091 -7.087 1.00 0.00 N ATOM 0 H ASN A 6 -2.899 5.456 -2.176 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.291 5.453 -4.800 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.360 5.894 -4.441 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.002 5.031 -5.824 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.884 7.960 -7.595 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.727 6.201 -7.585 1.00 0.00 H new ATOM 106 N ARG A 7 -4.046 2.973 -4.668 1.00 0.00 N ATOM 107 CA ARG A 7 -4.217 1.535 -4.440 1.00 0.00 C ATOM 108 C ARG A 7 -2.918 0.676 -4.503 1.00 0.00 C ATOM 109 O ARG A 7 -2.090 0.818 -5.406 1.00 0.00 O ATOM 110 CB ARG A 7 -5.322 1.027 -5.400 1.00 0.00 C ATOM 111 CG ARG A 7 -5.657 -0.441 -5.098 1.00 0.00 C ATOM 112 CD ARG A 7 -6.978 -0.987 -5.665 1.00 0.00 C ATOM 113 NE ARG A 7 -8.136 -0.566 -4.836 1.00 0.00 N ATOM 114 CZ ARG A 7 -9.403 -0.977 -5.028 1.00 0.00 C ATOM 115 NH1 ARG A 7 -9.785 -1.770 -6.027 1.00 0.00 N ATOM 116 NH2 ARG A 7 -10.323 -0.569 -4.174 1.00 0.00 N ATOM 0 H ARG A 7 -4.556 3.325 -5.478 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.519 1.405 -3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.216 1.641 -5.293 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.989 1.126 -6.433 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.844 -1.059 -5.479 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.675 -0.569 -4.016 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.112 -0.632 -6.687 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.935 -2.075 -5.708 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.959 0.080 -4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.099 -2.103 -6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.763 -2.044 -6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.064 0.039 -3.397 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.293 -0.862 -4.291 1.00 0.00 H new ATOM 130 N CYS A 8 -2.841 -0.237 -3.514 1.00 0.00 N ATOM 131 CA CYS A 8 -1.789 -1.255 -3.399 1.00 0.00 C ATOM 132 C CYS A 8 -2.417 -2.681 -3.365 1.00 0.00 C ATOM 133 O CYS A 8 -3.643 -2.864 -3.336 1.00 0.00 O ATOM 134 CB CYS A 8 -0.894 -0.908 -2.183 1.00 0.00 C ATOM 135 SG CYS A 8 -1.676 -1.061 -0.599 1.00 0.00 S ATOM 0 H CYS A 8 -3.525 -0.284 -2.759 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.139 -1.258 -4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.017 -1.556 -2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.536 0.115 -2.296 1.00 0.00 H new ATOM 140 N GLY A 9 -1.553 -3.706 -3.410 1.00 0.00 N ATOM 141 CA GLY A 9 -1.984 -5.105 -3.345 1.00 0.00 C ATOM 142 C GLY A 9 -0.785 -6.065 -3.258 1.00 0.00 C ATOM 143 O GLY A 9 -0.464 -6.625 -4.304 1.00 0.00 O ATOM 0 H GLY A 9 -0.543 -3.587 -3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.628 -5.248 -2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.579 -5.344 -4.227 1.00 0.00 H new ATOM 147 N PRO A 10 -0.115 -6.312 -2.097 1.00 0.00 N ATOM 148 CA PRO A 10 1.099 -7.173 -2.025 1.00 0.00 C ATOM 149 C PRO A 10 1.011 -8.678 -2.321 1.00 0.00 C ATOM 150 O PRO A 10 1.971 -9.249 -2.849 1.00 0.00 O ATOM 151 CB PRO A 10 1.587 -6.983 -0.575 1.00 0.00 C ATOM 152 CG PRO A 10 0.403 -6.406 0.201 1.00 0.00 C ATOM 153 CD PRO A 10 -0.390 -5.612 -0.830 1.00 0.00 C ATOM 0 HA PRO A 10 1.746 -6.849 -2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.909 -7.931 -0.145 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.443 -6.309 -0.537 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.203 -7.197 0.643 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.739 -5.768 1.018 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.455 -5.607 -0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.067 -4.572 -0.869 1.00 0.00 H new ATOM 161 N LYS A 11 -0.099 -9.324 -1.946 1.00 0.00 N ATOM 162 CA LYS A 11 -0.349 -10.732 -2.296 1.00 0.00 C ATOM 163 C LYS A 11 -0.470 -10.995 -3.844 1.00 0.00 C ATOM 164 O LYS A 11 -0.325 -12.141 -4.276 1.00 0.00 O ATOM 165 CB LYS A 11 -1.609 -11.171 -1.526 1.00 0.00 C ATOM 166 CG LYS A 11 -1.562 -11.195 0.018 1.00 0.00 C ATOM 167 CD LYS A 11 -0.360 -11.970 0.603 1.00 0.00 C ATOM 168 CE LYS A 11 -0.370 -12.146 2.124 1.00 0.00 C ATOM 169 NZ LYS A 11 -0.199 -10.884 2.872 1.00 0.00 N ATOM 0 H LYS A 11 -0.843 -8.894 -1.397 1.00 0.00 H new ATOM 0 HA LYS A 11 0.513 -11.332 -2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.424 -10.511 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.871 -12.173 -1.865 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.532 -10.169 0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.484 -11.641 0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.325 -12.956 0.140 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.557 -11.453 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.311 -12.608 2.421 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.426 -12.835 2.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.216 -11.081 3.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.712 -10.451 2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.972 -10.231 2.632 1.00 0.00 H new ATOM 183 N MET A 12 -0.712 -9.931 -4.649 1.00 0.00 N ATOM 184 CA MET A 12 -0.733 -9.945 -6.110 1.00 0.00 C ATOM 185 C MET A 12 0.600 -9.354 -6.684 1.00 0.00 C ATOM 186 O MET A 12 1.357 -10.057 -7.357 1.00 0.00 O ATOM 187 CB MET A 12 -2.027 -9.202 -6.541 1.00 0.00 C ATOM 188 CG MET A 12 -2.341 -9.273 -8.042 1.00 0.00 C ATOM 189 SD MET A 12 -2.629 -10.979 -8.568 1.00 0.00 S ATOM 190 CE MET A 12 -4.398 -11.165 -8.258 1.00 0.00 C ATOM 0 H MET A 12 -0.905 -9.005 -4.268 1.00 0.00 H new ATOM 0 HA MET A 12 -0.770 -10.952 -6.525 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.869 -9.618 -5.988 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.941 -8.155 -6.251 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.221 -8.668 -8.261 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.513 -8.849 -8.610 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.713 -12.171 -8.537 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.601 -11.002 -7.200 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.950 -10.435 -8.850 1.00 0.00 H new ATOM 200 N ASP A 13 0.859 -8.064 -6.400 1.00 0.00 N ATOM 201 CA ASP A 13 1.994 -7.261 -6.927 1.00 0.00 C ATOM 202 C ASP A 13 3.373 -7.353 -6.260 1.00 0.00 C ATOM 203 O ASP A 13 4.422 -7.397 -6.911 1.00 0.00 O ATOM 204 CB ASP A 13 1.515 -5.792 -7.034 1.00 0.00 C ATOM 205 CG ASP A 13 0.350 -5.502 -7.997 1.00 0.00 C ATOM 206 OD1 ASP A 13 -0.815 -5.370 -7.625 1.00 0.00 O ATOM 207 OD2 ASP A 13 0.763 -5.419 -9.301 1.00 0.00 O ATOM 0 H ASP A 13 0.263 -7.525 -5.772 1.00 0.00 H new ATOM 0 HA ASP A 13 2.226 -7.725 -7.886 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.222 -5.459 -6.039 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.365 -5.181 -7.337 1.00 0.00 H new ATOM 213 N GLY A 14 3.306 -7.328 -4.955 1.00 0.00 N ATOM 214 CA GLY A 14 4.463 -7.251 -4.058 1.00 0.00 C ATOM 215 C GLY A 14 5.190 -5.895 -4.136 1.00 0.00 C ATOM 216 O GLY A 14 6.408 -5.861 -4.334 1.00 0.00 O ATOM 0 H GLY A 14 2.418 -7.361 -4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.134 -7.423 -3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.163 -8.048 -4.307 1.00 0.00 H new ATOM 220 N VAL A 15 4.417 -4.797 -4.006 1.00 0.00 N ATOM 221 CA VAL A 15 4.911 -3.427 -4.181 1.00 0.00 C ATOM 222 C VAL A 15 4.370 -2.557 -3.007 1.00 0.00 C ATOM 223 O VAL A 15 3.293 -1.961 -3.146 1.00 0.00 O ATOM 224 CB VAL A 15 4.546 -2.836 -5.588 1.00 0.00 C ATOM 225 CG1 VAL A 15 4.993 -1.366 -5.783 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.082 -3.653 -6.784 1.00 0.00 C ATOM 0 H VAL A 15 3.425 -4.843 -3.775 1.00 0.00 H new ATOM 0 HA VAL A 15 6.001 -3.428 -4.153 1.00 0.00 H new ATOM 0 HB VAL A 15 3.457 -2.891 -5.583 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.706 -1.028 -6.779 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.513 -0.737 -5.033 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.075 -1.297 -5.674 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.783 -3.173 -7.716 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.170 -3.701 -6.733 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.672 -4.662 -6.748 1.00 0.00 H new ATOM 236 N PRO A 16 5.093 -2.428 -1.862 1.00 0.00 N ATOM 237 CA PRO A 16 4.722 -1.480 -0.787 1.00 0.00 C ATOM 238 C PRO A 16 4.746 -0.002 -1.254 1.00 0.00 C ATOM 239 O PRO A 16 5.232 0.351 -2.336 1.00 0.00 O ATOM 240 CB PRO A 16 5.807 -1.725 0.275 1.00 0.00 C ATOM 241 CG PRO A 16 6.124 -3.198 0.121 1.00 0.00 C ATOM 242 CD PRO A 16 6.015 -3.473 -1.384 1.00 0.00 C ATOM 0 HA PRO A 16 3.703 -1.641 -0.434 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.686 -1.105 0.101 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.447 -1.494 1.278 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.123 -3.428 0.493 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.424 -3.813 0.686 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.986 -3.406 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.626 -4.472 -1.582 1.00 0.00 H new ATOM 250 N CYS A 17 4.211 0.853 -0.393 1.00 0.00 N ATOM 251 CA CYS A 17 4.042 2.278 -0.703 1.00 0.00 C ATOM 252 C CYS A 17 5.361 3.074 -0.519 1.00 0.00 C ATOM 253 O CYS A 17 6.360 2.630 0.060 1.00 0.00 O ATOM 254 CB CYS A 17 2.883 2.755 0.114 1.00 0.00 C ATOM 255 SG CYS A 17 1.431 1.808 -0.341 1.00 0.00 S ATOM 0 H CYS A 17 3.882 0.587 0.535 1.00 0.00 H new ATOM 0 HA CYS A 17 3.813 2.445 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.095 2.635 1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.711 3.817 -0.059 1.00 0.00 H new ATOM 260 N CYS A 18 5.309 4.272 -1.097 1.00 0.00 N ATOM 261 CA CYS A 18 6.487 5.174 -1.208 1.00 0.00 C ATOM 262 C CYS A 18 6.897 5.839 0.118 1.00 0.00 C ATOM 263 O CYS A 18 6.144 6.680 0.595 1.00 0.00 O ATOM 264 CB CYS A 18 6.311 6.291 -2.268 1.00 0.00 C ATOM 265 SG CYS A 18 6.379 5.694 -3.963 1.00 0.00 S ATOM 0 H CYS A 18 4.458 4.658 -1.505 1.00 0.00 H new ATOM 0 HA CYS A 18 7.280 4.495 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.354 6.787 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.088 7.042 -2.125 1.00 0.00 H new ATOM 270 N GLU A 19 8.107 5.556 0.654 1.00 0.00 N ATOM 271 CA GLU A 19 8.604 6.144 1.940 1.00 0.00 C ATOM 272 C GLU A 19 8.389 7.701 1.997 1.00 0.00 C ATOM 273 O GLU A 19 8.752 8.366 1.018 1.00 0.00 O ATOM 274 CB GLU A 19 10.084 5.757 2.173 1.00 0.00 C ATOM 275 CG GLU A 19 10.640 6.021 3.588 1.00 0.00 C ATOM 276 CD GLU A 19 12.104 5.602 3.738 1.00 0.00 C ATOM 277 OE1 GLU A 19 13.050 6.368 3.558 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.234 4.283 4.094 1.00 0.00 O ATOM 0 H GLU A 19 8.771 4.917 0.216 1.00 0.00 H new ATOM 0 HA GLU A 19 8.013 5.723 2.753 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.200 4.696 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.698 6.302 1.456 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.545 7.082 3.818 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.036 5.481 4.317 1.00 0.00 H new ATOM 286 N PRO A 20 7.801 8.311 3.060 1.00 0.00 N ATOM 287 CA PRO A 20 7.425 7.633 4.342 1.00 0.00 C ATOM 288 C PRO A 20 6.148 6.725 4.464 1.00 0.00 C ATOM 289 O PRO A 20 5.816 6.277 5.565 1.00 0.00 O ATOM 290 CB PRO A 20 7.222 8.903 5.207 1.00 0.00 C ATOM 291 CG PRO A 20 6.521 9.883 4.253 1.00 0.00 C ATOM 292 CD PRO A 20 7.287 9.692 2.953 1.00 0.00 C ATOM 0 HA PRO A 20 8.176 6.880 4.581 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.613 8.695 6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.172 9.301 5.564 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.463 9.648 4.137 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.582 10.911 4.612 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.641 9.814 2.084 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.096 10.416 2.853 1.00 0.00 H new ATOM 300 N TYR A 21 5.468 6.442 3.350 1.00 0.00 N ATOM 301 CA TYR A 21 4.169 5.740 3.295 1.00 0.00 C ATOM 302 C TYR A 21 4.257 4.216 3.518 1.00 0.00 C ATOM 303 O TYR A 21 5.339 3.622 3.612 1.00 0.00 O ATOM 304 CB TYR A 21 3.476 6.061 1.921 1.00 0.00 C ATOM 305 CG TYR A 21 3.439 7.503 1.372 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.600 8.609 2.212 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.335 7.699 -0.008 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.645 9.899 1.691 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.379 8.992 -0.530 1.00 0.00 C ATOM 310 CZ TYR A 21 3.550 10.088 0.314 1.00 0.00 C ATOM 311 OH TYR A 21 3.609 11.353 -0.209 1.00 0.00 O ATOM 0 H TYR A 21 5.813 6.701 2.426 1.00 0.00 H new ATOM 0 HA TYR A 21 3.573 6.111 4.128 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.961 5.443 1.166 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.443 5.720 1.996 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.691 8.461 3.278 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.221 6.852 -0.668 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.753 10.748 2.350 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.280 9.145 -1.595 1.00 0.00 H new ATOM 0 HH TYR A 21 3.529 11.308 -1.185 1.00 0.00 H new ATOM 321 N THR A 22 3.063 3.608 3.596 1.00 0.00 N ATOM 322 CA THR A 22 2.942 2.146 3.688 1.00 0.00 C ATOM 323 C THR A 22 1.516 1.745 3.230 1.00 0.00 C ATOM 324 O THR A 22 0.481 2.267 3.658 1.00 0.00 O ATOM 325 CB THR A 22 3.210 1.520 5.082 1.00 0.00 C ATOM 326 OG1 THR A 22 4.082 2.289 5.907 1.00 0.00 O ATOM 327 CG2 THR A 22 3.765 0.085 5.033 1.00 0.00 C ATOM 0 H THR A 22 2.172 4.104 3.597 1.00 0.00 H new ATOM 0 HA THR A 22 3.730 1.752 3.047 1.00 0.00 H new ATOM 0 HB THR A 22 2.212 1.507 5.521 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.203 1.835 6.767 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.924 -0.278 6.048 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.053 -0.563 4.523 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.712 0.079 4.493 1.00 0.00 H new ATOM 335 N CYS A 23 1.555 0.686 2.435 1.00 0.00 N ATOM 336 CA CYS A 23 0.374 -0.013 1.912 1.00 0.00 C ATOM 337 C CYS A 23 -0.528 -0.660 2.982 1.00 0.00 C ATOM 338 O CYS A 23 -0.100 -1.576 3.696 1.00 0.00 O ATOM 339 CB CYS A 23 0.924 -1.135 1.001 1.00 0.00 C ATOM 340 SG CYS A 23 -0.410 -2.192 0.432 1.00 0.00 S ATOM 0 H CYS A 23 2.433 0.271 2.122 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.255 0.720 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.439 -0.698 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.658 -1.728 1.547 1.00 0.00 H new ATOM 345 N THR A 24 -1.789 -0.194 3.043 1.00 0.00 N ATOM 346 CA THR A 24 -2.812 -0.835 3.924 1.00 0.00 C ATOM 347 C THR A 24 -3.601 -2.037 3.279 1.00 0.00 C ATOM 348 O THR A 24 -4.641 -2.451 3.802 1.00 0.00 O ATOM 349 CB THR A 24 -3.735 0.279 4.535 1.00 0.00 C ATOM 350 OG1 THR A 24 -4.119 -0.130 5.844 1.00 0.00 O ATOM 351 CG2 THR A 24 -5.037 0.641 3.784 1.00 0.00 C ATOM 0 H THR A 24 -2.130 0.606 2.510 1.00 0.00 H new ATOM 0 HA THR A 24 -2.276 -1.333 4.732 1.00 0.00 H new ATOM 0 HB THR A 24 -3.118 1.176 4.483 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.696 0.554 6.244 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.565 1.424 4.328 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.793 0.996 2.783 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.672 -0.242 3.711 1.00 0.00 H new ATOM 359 N SER A 25 -3.065 -2.629 2.197 1.00 0.00 N ATOM 360 CA SER A 25 -3.731 -3.686 1.417 1.00 0.00 C ATOM 361 C SER A 25 -3.183 -5.122 1.711 1.00 0.00 C ATOM 362 O SER A 25 -2.214 -5.348 2.445 1.00 0.00 O ATOM 363 CB SER A 25 -3.530 -3.356 -0.072 1.00 0.00 C ATOM 364 OG SER A 25 -4.308 -4.179 -0.924 1.00 0.00 O ATOM 0 H SER A 25 -2.144 -2.383 1.835 1.00 0.00 H new ATOM 0 HA SER A 25 -4.784 -3.702 1.700 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.789 -2.312 -0.247 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.476 -3.470 -0.326 1.00 0.00 H new ATOM 0 HG SER A 25 -4.200 -3.884 -1.852 1.00 0.00 H new ATOM 370 N ASP A 26 -3.866 -6.085 1.082 1.00 0.00 N ATOM 371 CA ASP A 26 -3.496 -7.517 1.012 1.00 0.00 C ATOM 372 C ASP A 26 -3.629 -7.786 -0.518 1.00 0.00 C ATOM 373 O ASP A 26 -2.640 -8.097 -1.176 1.00 0.00 O ATOM 374 CB ASP A 26 -4.328 -8.451 1.909 1.00 0.00 C ATOM 375 CG ASP A 26 -4.041 -8.319 3.410 1.00 0.00 C ATOM 376 OD1 ASP A 26 -4.690 -7.594 4.163 1.00 0.00 O ATOM 377 OD2 ASP A 26 -2.979 -9.092 3.804 1.00 0.00 O ATOM 0 H ASP A 26 -4.733 -5.886 0.583 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.504 -7.730 1.410 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.386 -8.252 1.736 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.144 -9.482 1.607 1.00 0.00 H new ATOM 383 N TYR A 27 -4.837 -7.591 -1.080 1.00 0.00 N ATOM 384 CA TYR A 27 -5.145 -7.657 -2.508 1.00 0.00 C ATOM 385 C TYR A 27 -5.572 -6.297 -3.143 1.00 0.00 C ATOM 386 O TYR A 27 -5.102 -5.962 -4.234 1.00 0.00 O ATOM 387 CB TYR A 27 -6.206 -8.749 -2.706 1.00 0.00 C ATOM 388 CG TYR A 27 -5.634 -10.174 -2.861 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.060 -10.577 -4.071 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.619 -11.050 -1.769 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.469 -11.833 -4.185 1.00 0.00 C ATOM 392 CE2 TYR A 27 -5.038 -12.310 -1.887 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.464 -12.702 -3.096 1.00 0.00 C ATOM 394 OH TYR A 27 -3.869 -13.931 -3.204 1.00 0.00 O ATOM 0 H TYR A 27 -5.659 -7.373 -0.517 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.229 -7.907 -3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.887 -8.735 -1.855 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.796 -8.509 -3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.075 -9.911 -4.921 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.060 -10.747 -0.831 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.015 -12.133 -5.118 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.032 -12.983 -1.043 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.953 -14.411 -2.354 1.00 0.00 H new ATOM 404 N TYR A 28 -6.497 -5.558 -2.501 1.00 0.00 N ATOM 405 CA TYR A 28 -7.104 -4.330 -2.989 1.00 0.00 C ATOM 406 C TYR A 28 -7.330 -3.401 -1.757 1.00 0.00 C ATOM 407 O TYR A 28 -8.213 -3.623 -0.920 1.00 0.00 O ATOM 408 CB TYR A 28 -8.380 -4.707 -3.780 1.00 0.00 C ATOM 409 CG TYR A 28 -9.602 -5.347 -3.077 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.658 -6.730 -2.869 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.678 -4.550 -2.665 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.760 -7.303 -2.238 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.778 -5.124 -2.034 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.818 -6.500 -1.821 1.00 0.00 C ATOM 415 OH TYR A 28 -12.903 -7.066 -1.199 1.00 0.00 O ATOM 0 H TYR A 28 -6.851 -5.825 -1.582 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.478 -3.772 -3.686 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.733 -3.797 -4.266 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.073 -5.392 -4.570 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.843 -7.356 -3.199 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.654 -3.484 -2.838 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.793 -8.370 -2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.600 -4.503 -1.710 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.551 -6.367 -0.971 1.00 0.00 H new ATOM 425 N GLY A 29 -6.481 -2.376 -1.649 1.00 0.00 N ATOM 426 CA GLY A 29 -6.448 -1.447 -0.511 1.00 0.00 C ATOM 427 C GLY A 29 -5.905 -0.097 -0.958 1.00 0.00 C ATOM 428 O GLY A 29 -6.356 0.439 -1.975 1.00 0.00 O ATOM 0 H GLY A 29 -5.783 -2.162 -2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.450 -1.327 -0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.823 -1.855 0.284 1.00 0.00 H new ATOM 432 N ASN A 30 -5.003 0.484 -0.153 1.00 0.00 N ATOM 433 CA ASN A 30 -4.353 1.784 -0.489 1.00 0.00 C ATOM 434 C ASN A 30 -3.259 2.270 0.501 1.00 0.00 C ATOM 435 O ASN A 30 -3.330 2.144 1.723 1.00 0.00 O ATOM 436 CB ASN A 30 -5.361 2.960 -0.729 1.00 0.00 C ATOM 437 CG ASN A 30 -6.577 3.100 0.211 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.471 3.552 1.351 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.741 2.681 -0.270 1.00 0.00 N ATOM 0 H ASN A 30 -4.700 0.085 0.735 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.858 1.531 -1.426 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.798 3.892 -0.682 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.740 2.868 -1.747 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.579 2.729 0.309 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.797 2.311 -1.219 1.00 0.00 H new ATOM 446 N CYS A 31 -2.268 2.939 -0.107 1.00 0.00 N ATOM 447 CA CYS A 31 -1.148 3.618 0.572 1.00 0.00 C ATOM 448 C CYS A 31 -1.571 4.757 1.526 1.00 0.00 C ATOM 449 O CYS A 31 -2.431 5.589 1.214 1.00 0.00 O ATOM 450 CB CYS A 31 -0.261 4.214 -0.515 1.00 0.00 C ATOM 451 SG CYS A 31 0.373 2.922 -1.557 1.00 0.00 S ATOM 0 H CYS A 31 -2.220 3.027 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.646 2.874 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.831 4.927 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.563 4.765 -0.062 1.00 0.00 H new ATOM 456 N SER A 32 -0.920 4.765 2.690 1.00 0.00 N ATOM 457 CA SER A 32 -1.195 5.697 3.770 1.00 0.00 C ATOM 458 C SER A 32 0.113 5.805 4.584 1.00 0.00 C ATOM 459 O SER A 32 0.387 5.099 5.557 1.00 0.00 O ATOM 460 CB SER A 32 -2.392 5.187 4.601 1.00 0.00 C ATOM 461 OG SER A 32 -2.275 3.822 5.003 1.00 0.00 O ATOM 462 OXT SER A 32 0.955 6.759 4.079 1.00 0.00 O ATOM 0 H SER A 32 -0.172 4.107 2.907 1.00 0.00 H new ATOM 0 HA SER A 32 -1.482 6.687 3.416 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.497 5.810 5.489 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.305 5.307 4.018 1.00 0.00 H new ATOM 0 HG SER A 32 -1.377 3.663 5.362 1.00 0.00 H new TER 469 SER A 32