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+ -171:sc= 0 (180deg=-0.0257) USER MOD Set 1.2: A 32 SER OG : rot 109:sc= 0.453 USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.248 (180deg=0.0163) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0.21) 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= -0.0197 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 160:sc= 0.448 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= -0.43 X(o=-0.43,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.260 1.930 -6.115 1.00 0.00 N ATOM 2 CA CYS A 1 6.230 2.128 -5.072 1.00 0.00 C ATOM 3 C CYS A 1 5.021 2.953 -5.581 1.00 0.00 C ATOM 4 O CYS A 1 4.858 3.254 -6.768 1.00 0.00 O ATOM 5 CB CYS A 1 6.883 2.704 -3.812 1.00 0.00 C ATOM 6 SG CYS A 1 7.692 4.276 -4.123 1.00 0.00 S ATOM 0 H1 CYS A 1 7.633 0.961 -6.055 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.837 2.081 -7.053 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.035 2.609 -5.971 1.00 0.00 H new ATOM 0 HA CYS A 1 5.802 1.161 -4.809 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.125 2.834 -3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.613 1.992 -3.426 1.00 0.00 H new ATOM 13 N ILE A 2 4.145 3.255 -4.609 1.00 0.00 N ATOM 14 CA ILE A 2 2.836 3.907 -4.847 1.00 0.00 C ATOM 15 C ILE A 2 2.719 5.328 -4.163 1.00 0.00 C ATOM 16 O ILE A 2 3.153 5.461 -3.015 1.00 0.00 O ATOM 17 CB ILE A 2 1.682 2.954 -4.409 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.687 1.533 -5.050 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.268 3.557 -4.636 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.884 0.531 -4.220 1.00 0.00 C ATOM 0 H ILE A 2 4.322 3.054 -3.625 1.00 0.00 H new ATOM 0 HA ILE A 2 2.751 4.094 -5.917 1.00 0.00 H new ATOM 0 HB ILE A 2 1.894 2.843 -3.346 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.271 1.587 -6.056 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.714 1.182 -5.148 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.489 2.843 -4.310 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.169 4.478 -4.062 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.131 3.773 -5.695 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.913 -0.446 -4.702 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.316 0.457 -3.222 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.150 0.867 -4.144 1.00 0.00 H new ATOM 32 N PRO A 3 2.066 6.376 -4.770 1.00 0.00 N ATOM 33 CA PRO A 3 1.817 7.698 -4.111 1.00 0.00 C ATOM 34 C PRO A 3 0.833 7.676 -2.885 1.00 0.00 C ATOM 35 O PRO A 3 0.375 6.612 -2.463 1.00 0.00 O ATOM 36 CB PRO A 3 1.268 8.556 -5.281 1.00 0.00 C ATOM 37 CG PRO A 3 1.569 7.810 -6.576 1.00 0.00 C ATOM 38 CD PRO A 3 1.588 6.342 -6.167 1.00 0.00 C ATOM 0 HA PRO A 3 2.726 8.082 -3.648 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.195 8.714 -5.170 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.736 9.540 -5.288 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.808 8.003 -7.332 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.525 8.118 -7.000 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.598 5.893 -6.241 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.252 5.757 -6.804 1.00 0.00 H new ATOM 46 N LYS A 4 0.501 8.859 -2.318 1.00 0.00 N ATOM 47 CA LYS A 4 -0.443 8.979 -1.167 1.00 0.00 C ATOM 48 C LYS A 4 -1.918 8.922 -1.631 1.00 0.00 C ATOM 49 O LYS A 4 -2.352 9.641 -2.537 1.00 0.00 O ATOM 50 CB LYS A 4 -0.129 10.244 -0.334 1.00 0.00 C ATOM 51 CG LYS A 4 -0.520 10.122 1.156 1.00 0.00 C ATOM 52 CD LYS A 4 0.218 9.095 2.022 1.00 0.00 C ATOM 53 CE LYS A 4 0.415 9.521 3.491 1.00 0.00 C ATOM 54 NZ LYS A 4 -0.834 9.480 4.272 1.00 0.00 N ATOM 0 H LYS A 4 0.873 9.754 -2.637 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.298 8.119 -0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.937 10.458 -0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.654 11.094 -0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.386 11.101 1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.584 9.891 1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.335 8.156 2.000 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.195 8.900 1.579 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.151 8.867 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.823 10.532 3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.676 9.918 5.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.578 10.002 3.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.131 8.492 4.400 1.00 0.00 H new ATOM 68 N TRP A 5 -2.659 8.022 -0.962 1.00 0.00 N ATOM 69 CA TRP A 5 -4.079 7.674 -1.241 1.00 0.00 C ATOM 70 C TRP A 5 -4.268 7.107 -2.688 1.00 0.00 C ATOM 71 O TRP A 5 -5.000 7.647 -3.526 1.00 0.00 O ATOM 72 CB TRP A 5 -5.078 8.827 -0.950 1.00 0.00 C ATOM 73 CG TRP A 5 -5.124 9.208 0.531 1.00 0.00 C ATOM 74 CD1 TRP A 5 -4.135 10.020 1.077 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.730 8.575 1.600 1.00 0.00 C ATOM 76 NE1 TRP A 5 -4.090 9.941 2.478 1.00 0.00 N ATOM 77 CE2 TRP A 5 -5.090 9.028 2.785 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.650 7.496 1.647 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.373 8.404 4.024 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.931 6.917 2.885 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.304 7.364 4.054 1.00 0.00 C ATOM 0 H TRP A 5 -2.278 7.491 -0.179 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.324 6.883 -0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.798 9.702 -1.537 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.075 8.530 -1.276 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.476 10.641 0.489 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.470 10.437 3.118 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.121 7.132 0.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.878 8.726 4.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.645 6.109 2.942 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.545 6.896 4.997 1.00 0.00 H new ATOM 92 N ASN A 6 -3.538 6.018 -2.962 1.00 0.00 N ATOM 93 CA ASN A 6 -3.456 5.361 -4.278 1.00 0.00 C ATOM 94 C ASN A 6 -3.381 3.853 -3.985 1.00 0.00 C ATOM 95 O ASN A 6 -2.683 3.377 -3.084 1.00 0.00 O ATOM 96 CB ASN A 6 -2.268 5.881 -5.134 1.00 0.00 C ATOM 97 CG ASN A 6 -2.493 7.235 -5.832 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.463 8.294 -5.207 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.697 7.232 -7.139 1.00 0.00 N ATOM 0 H ASN A 6 -2.970 5.554 -2.254 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.327 5.591 -4.891 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.391 5.965 -4.493 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.037 5.135 -5.894 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.831 8.112 -7.636 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.720 6.349 -7.649 1.00 0.00 H new ATOM 106 N ARG A 7 -4.105 3.102 -4.816 1.00 0.00 N ATOM 107 CA ARG A 7 -4.317 1.660 -4.625 1.00 0.00 C ATOM 108 C ARG A 7 -3.062 0.740 -4.559 1.00 0.00 C ATOM 109 O ARG A 7 -2.115 0.903 -5.331 1.00 0.00 O ATOM 110 CB ARG A 7 -5.329 1.217 -5.709 1.00 0.00 C ATOM 111 CG ARG A 7 -5.810 -0.207 -5.422 1.00 0.00 C ATOM 112 CD ARG A 7 -7.045 -0.699 -6.205 1.00 0.00 C ATOM 113 NE ARG A 7 -8.301 0.021 -5.859 1.00 0.00 N ATOM 114 CZ ARG A 7 -9.067 -0.230 -4.776 1.00 0.00 C ATOM 115 NH1 ARG A 7 -8.808 -1.183 -3.884 1.00 0.00 N ATOM 116 NH2 ARG A 7 -10.139 0.517 -4.588 1.00 0.00 N ATOM 0 H ARG A 7 -4.565 3.476 -5.646 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.698 1.526 -3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.178 1.900 -5.727 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.863 1.261 -6.693 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.986 -0.891 -5.625 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.032 -0.282 -4.357 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.855 -0.587 -7.272 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.183 -1.763 -6.016 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.607 0.762 -6.490 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.987 -1.778 -3.997 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.430 -1.318 -3.087 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.367 1.258 -5.251 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.739 0.354 -3.780 1.00 0.00 H new ATOM 130 N CYS A 8 -3.156 -0.257 -3.648 1.00 0.00 N ATOM 131 CA CYS A 8 -2.125 -1.281 -3.420 1.00 0.00 C ATOM 132 C CYS A 8 -2.727 -2.718 -3.427 1.00 0.00 C ATOM 133 O CYS A 8 -3.945 -2.925 -3.359 1.00 0.00 O ATOM 134 CB CYS A 8 -1.431 -0.931 -2.084 1.00 0.00 C ATOM 135 SG CYS A 8 0.106 -1.845 -1.924 1.00 0.00 S ATOM 0 H CYS A 8 -3.969 -0.369 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.393 -1.281 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.232 0.140 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.092 -1.168 -1.250 1.00 0.00 H new ATOM 140 N GLY A 9 -1.834 -3.716 -3.517 1.00 0.00 N ATOM 141 CA GLY A 9 -2.202 -5.133 -3.423 1.00 0.00 C ATOM 142 C GLY A 9 -0.945 -6.021 -3.309 1.00 0.00 C ATOM 143 O GLY A 9 -0.608 -6.620 -4.328 1.00 0.00 O ATOM 0 H GLY A 9 -0.836 -3.560 -3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.843 -5.290 -2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.778 -5.422 -4.302 1.00 0.00 H new ATOM 147 N PRO A 10 -0.237 -6.167 -2.148 1.00 0.00 N ATOM 148 CA PRO A 10 1.040 -6.933 -2.060 1.00 0.00 C ATOM 149 C PRO A 10 1.073 -8.456 -2.262 1.00 0.00 C ATOM 150 O PRO A 10 2.072 -8.982 -2.762 1.00 0.00 O ATOM 151 CB PRO A 10 1.538 -6.626 -0.632 1.00 0.00 C ATOM 152 CG PRO A 10 0.323 -6.112 0.142 1.00 0.00 C ATOM 153 CD PRO A 10 -0.548 -5.435 -0.908 1.00 0.00 C ATOM 0 HA PRO A 10 1.635 -6.609 -2.914 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.949 -7.520 -0.163 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.333 -5.880 -0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.209 -6.928 0.631 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.619 -5.411 0.923 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.606 -5.506 -0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.313 -4.375 -1.000 1.00 0.00 H new ATOM 161 N LYS A 11 0.029 -9.169 -1.834 1.00 0.00 N ATOM 162 CA LYS A 11 -0.107 -10.613 -2.093 1.00 0.00 C ATOM 163 C LYS A 11 -0.200 -10.981 -3.621 1.00 0.00 C ATOM 164 O LYS A 11 0.046 -12.136 -3.978 1.00 0.00 O ATOM 165 CB LYS A 11 -1.343 -11.099 -1.310 1.00 0.00 C ATOM 166 CG LYS A 11 -1.358 -11.007 0.233 1.00 0.00 C ATOM 167 CD LYS A 11 -0.303 -11.879 0.948 1.00 0.00 C ATOM 168 CE LYS A 11 -0.274 -11.715 2.479 1.00 0.00 C ATOM 169 NZ LYS A 11 -1.458 -12.283 3.154 1.00 0.00 N ATOM 0 H LYS A 11 -0.744 -8.770 -1.301 1.00 0.00 H new ATOM 0 HA LYS A 11 0.797 -11.120 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.202 -10.538 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.506 -12.143 -1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.204 -9.967 0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.347 -11.294 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.493 -12.926 0.710 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.682 -11.636 0.550 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.623 -12.195 2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.201 -10.655 2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.375 -12.139 4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.316 -11.810 2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.518 -13.301 2.951 1.00 0.00 H new ATOM 183 N MET A 12 -0.540 -9.997 -4.492 1.00 0.00 N ATOM 184 CA MET A 12 -0.558 -10.111 -5.950 1.00 0.00 C ATOM 185 C MET A 12 0.697 -9.406 -6.569 1.00 0.00 C ATOM 186 O MET A 12 1.535 -10.062 -7.191 1.00 0.00 O ATOM 187 CB MET A 12 -1.929 -9.573 -6.440 1.00 0.00 C ATOM 188 CG MET A 12 -2.252 -9.924 -7.895 1.00 0.00 C ATOM 189 SD MET A 12 -3.888 -9.288 -8.313 1.00 0.00 S ATOM 190 CE MET A 12 -4.022 -9.820 -10.030 1.00 0.00 C ATOM 0 H MET A 12 -0.818 -9.070 -4.172 1.00 0.00 H new ATOM 0 HA MET A 12 -0.475 -11.144 -6.288 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.715 -9.971 -5.798 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.944 -8.489 -6.327 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.502 -9.495 -8.560 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.222 -11.004 -8.036 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.983 -9.502 -10.435 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.216 -9.374 -10.613 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.948 -10.906 -10.081 1.00 0.00 H new ATOM 200 N ASP A 13 0.803 -8.076 -6.380 1.00 0.00 N ATOM 201 CA ASP A 13 1.873 -7.203 -6.937 1.00 0.00 C ATOM 202 C ASP A 13 3.283 -7.244 -6.322 1.00 0.00 C ATOM 203 O ASP A 13 4.306 -7.228 -7.014 1.00 0.00 O ATOM 204 CB ASP A 13 1.263 -5.776 -7.013 1.00 0.00 C ATOM 205 CG ASP A 13 1.931 -4.734 -7.928 1.00 0.00 C ATOM 206 OD1 ASP A 13 1.906 -3.528 -7.689 1.00 0.00 O ATOM 207 OD2 ASP A 13 2.517 -5.283 -9.041 1.00 0.00 O ATOM 0 H ASP A 13 0.128 -7.556 -5.819 1.00 0.00 H new ATOM 0 HA ASP A 13 2.135 -7.614 -7.912 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.225 -5.877 -7.330 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.250 -5.368 -6.002 1.00 0.00 H new ATOM 213 N GLY A 14 3.269 -7.277 -5.015 1.00 0.00 N ATOM 214 CA GLY A 14 4.454 -7.191 -4.156 1.00 0.00 C ATOM 215 C GLY A 14 5.194 -5.846 -4.245 1.00 0.00 C ATOM 216 O GLY A 14 6.405 -5.819 -4.479 1.00 0.00 O ATOM 0 H GLY A 14 2.403 -7.368 -4.484 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.154 -7.361 -3.122 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.143 -7.992 -4.424 1.00 0.00 H new ATOM 220 N VAL A 15 4.430 -4.750 -4.082 1.00 0.00 N ATOM 221 CA VAL A 15 4.923 -3.380 -4.256 1.00 0.00 C ATOM 222 C VAL A 15 4.361 -2.525 -3.084 1.00 0.00 C ATOM 223 O VAL A 15 3.287 -1.927 -3.237 1.00 0.00 O ATOM 224 CB VAL A 15 4.564 -2.806 -5.670 1.00 0.00 C ATOM 225 CG1 VAL A 15 4.964 -1.326 -5.870 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.145 -3.610 -6.854 1.00 0.00 C ATOM 0 H VAL A 15 3.444 -4.796 -3.823 1.00 0.00 H new ATOM 0 HA VAL A 15 6.012 -3.358 -4.221 1.00 0.00 H new ATOM 0 HB VAL A 15 3.478 -2.895 -5.678 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.682 -1.005 -6.873 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.451 -0.708 -5.133 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.042 -1.220 -5.745 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.847 -3.142 -7.792 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.233 -3.625 -6.785 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.766 -4.631 -6.821 1.00 0.00 H new ATOM 236 N PRO A 16 5.058 -2.409 -1.920 1.00 0.00 N ATOM 237 CA PRO A 16 4.664 -1.480 -0.838 1.00 0.00 C ATOM 238 C PRO A 16 4.650 0.003 -1.280 1.00 0.00 C ATOM 239 O PRO A 16 5.178 0.388 -2.330 1.00 0.00 O ATOM 240 CB PRO A 16 5.751 -1.709 0.223 1.00 0.00 C ATOM 241 CG PRO A 16 6.079 -3.177 0.065 1.00 0.00 C ATOM 242 CD PRO A 16 5.990 -3.446 -1.443 1.00 0.00 C ATOM 0 HA PRO A 16 3.647 -1.671 -0.494 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.624 -1.080 0.049 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.390 -1.482 1.226 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.075 -3.402 0.448 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.376 -3.800 0.619 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.964 -3.363 -1.924 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.616 -4.449 -1.651 1.00 0.00 H new ATOM 250 N CYS A 17 4.044 0.825 -0.431 1.00 0.00 N ATOM 251 CA CYS A 17 3.880 2.258 -0.705 1.00 0.00 C ATOM 252 C CYS A 17 5.212 3.032 -0.481 1.00 0.00 C ATOM 253 O CYS A 17 6.184 2.572 0.129 1.00 0.00 O ATOM 254 CB CYS A 17 2.709 2.730 0.102 1.00 0.00 C ATOM 255 SG CYS A 17 1.247 1.821 -0.365 1.00 0.00 S ATOM 0 H CYS A 17 3.653 0.525 0.462 1.00 0.00 H new ATOM 0 HA CYS A 17 3.656 2.456 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.909 2.593 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.552 3.797 -0.058 1.00 0.00 H new ATOM 260 N CYS A 18 5.201 4.230 -1.060 1.00 0.00 N ATOM 261 CA CYS A 18 6.397 5.107 -1.148 1.00 0.00 C ATOM 262 C CYS A 18 6.821 5.754 0.185 1.00 0.00 C ATOM 263 O CYS A 18 6.123 6.649 0.649 1.00 0.00 O ATOM 264 CB CYS A 18 6.247 6.239 -2.197 1.00 0.00 C ATOM 265 SG CYS A 18 6.274 5.660 -3.900 1.00 0.00 S ATOM 0 H CYS A 18 4.367 4.634 -1.487 1.00 0.00 H new ATOM 0 HA CYS A 18 7.177 4.411 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.310 6.766 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.051 6.961 -2.056 1.00 0.00 H new ATOM 270 N GLU A 19 8.000 5.390 0.736 1.00 0.00 N ATOM 271 CA GLU A 19 8.538 5.956 2.018 1.00 0.00 C ATOM 272 C GLU A 19 8.393 7.514 2.112 1.00 0.00 C ATOM 273 O GLU A 19 8.793 8.179 1.148 1.00 0.00 O ATOM 274 CB GLU A 19 10.008 5.516 2.249 1.00 0.00 C ATOM 275 CG GLU A 19 10.116 4.099 2.847 1.00 0.00 C ATOM 276 CD GLU A 19 11.555 3.586 2.916 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.071 2.897 2.036 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.194 3.981 4.064 1.00 0.00 O ATOM 0 H GLU A 19 8.615 4.695 0.313 1.00 0.00 H new ATOM 0 HA GLU A 19 7.923 5.543 2.817 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.546 5.548 1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.495 6.226 2.917 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.689 4.101 3.850 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.520 3.411 2.247 1.00 0.00 H new ATOM 286 N PRO A 20 7.818 8.138 3.182 1.00 0.00 N ATOM 287 CA PRO A 20 7.383 7.470 4.457 1.00 0.00 C ATOM 288 C PRO A 20 6.079 6.599 4.539 1.00 0.00 C ATOM 289 O PRO A 20 5.694 6.173 5.633 1.00 0.00 O ATOM 290 CB PRO A 20 7.186 8.745 5.316 1.00 0.00 C ATOM 291 CG PRO A 20 6.543 9.748 4.348 1.00 0.00 C ATOM 292 CD PRO A 20 7.332 9.528 3.065 1.00 0.00 C ATOM 0 HA PRO A 20 8.107 6.698 4.719 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.544 8.552 6.176 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.135 9.116 5.703 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.480 9.551 4.208 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.633 10.773 4.708 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.705 9.659 2.183 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.158 10.234 2.977 1.00 0.00 H new ATOM 300 N TYR A 21 5.428 6.317 3.405 1.00 0.00 N ATOM 301 CA TYR A 21 4.116 5.645 3.321 1.00 0.00 C ATOM 302 C TYR A 21 4.189 4.114 3.496 1.00 0.00 C ATOM 303 O TYR A 21 5.264 3.504 3.548 1.00 0.00 O ATOM 304 CB TYR A 21 3.440 6.010 1.953 1.00 0.00 C ATOM 305 CG TYR A 21 3.438 7.460 1.430 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.610 8.550 2.289 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.338 7.680 0.053 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.668 9.848 1.790 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.400 8.979 -0.448 1.00 0.00 C ATOM 310 CZ TYR A 21 3.579 10.060 0.416 1.00 0.00 C ATOM 311 OH TYR A 21 3.649 11.333 -0.086 1.00 0.00 O ATOM 0 H TYR A 21 5.807 6.556 2.489 1.00 0.00 H new ATOM 0 HA TYR A 21 3.515 6.007 4.155 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.915 5.396 1.188 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.399 5.692 2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.699 8.383 3.352 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.213 6.845 -0.621 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.781 10.685 2.463 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.309 9.150 -1.511 1.00 0.00 H new ATOM 0 HH TYR A 21 3.571 11.304 -1.063 1.00 0.00 H new ATOM 321 N THR A 22 2.990 3.517 3.576 1.00 0.00 N ATOM 322 CA THR A 22 2.858 2.051 3.624 1.00 0.00 C ATOM 323 C THR A 22 1.426 1.658 3.177 1.00 0.00 C ATOM 324 O THR A 22 0.403 2.199 3.611 1.00 0.00 O ATOM 325 CB THR A 22 3.154 1.387 4.996 1.00 0.00 C ATOM 326 OG1 THR A 22 4.059 2.121 5.816 1.00 0.00 O ATOM 327 CG2 THR A 22 3.688 -0.055 4.898 1.00 0.00 C ATOM 0 H THR A 22 2.104 4.021 3.609 1.00 0.00 H new ATOM 0 HA THR A 22 3.628 1.675 2.950 1.00 0.00 H new ATOM 0 HB THR A 22 2.168 1.378 5.460 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.195 1.644 6.661 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.869 -0.445 5.900 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.953 -0.681 4.392 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.620 -0.060 4.333 1.00 0.00 H new ATOM 335 N CYS A 23 1.437 0.598 2.375 1.00 0.00 N ATOM 336 CA CYS A 23 0.231 -0.088 1.880 1.00 0.00 C ATOM 337 C CYS A 23 -0.663 -0.663 3.006 1.00 0.00 C ATOM 338 O CYS A 23 -0.257 -1.591 3.718 1.00 0.00 O ATOM 339 CB CYS A 23 0.683 -1.299 1.015 1.00 0.00 C ATOM 340 SG CYS A 23 1.241 -0.861 -0.625 1.00 0.00 S ATOM 0 H CYS A 23 2.302 0.176 2.038 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.346 0.655 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.488 -1.821 1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.148 -2.000 0.929 1.00 0.00 H new ATOM 345 N THR A 24 -1.881 -0.105 3.144 1.00 0.00 N ATOM 346 CA THR A 24 -2.904 -0.671 4.065 1.00 0.00 C ATOM 347 C THR A 24 -3.806 -1.706 3.280 1.00 0.00 C ATOM 348 O THR A 24 -5.040 -1.677 3.342 1.00 0.00 O ATOM 349 CB THR A 24 -3.653 0.473 4.825 1.00 0.00 C ATOM 350 OG1 THR A 24 -4.333 -0.125 5.925 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.695 1.341 4.089 1.00 0.00 C ATOM 0 H THR A 24 -2.185 0.727 2.639 1.00 0.00 H new ATOM 0 HA THR A 24 -2.444 -1.252 4.865 1.00 0.00 H new ATOM 0 HB THR A 24 -2.850 1.174 5.052 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.814 0.566 6.427 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.106 2.079 4.778 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.218 1.852 3.253 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.498 0.706 3.715 1.00 0.00 H new ATOM 359 N SER A 25 -3.144 -2.655 2.574 1.00 0.00 N ATOM 360 CA SER A 25 -3.756 -3.645 1.679 1.00 0.00 C ATOM 361 C SER A 25 -3.192 -5.080 1.945 1.00 0.00 C ATOM 362 O SER A 25 -2.260 -5.315 2.723 1.00 0.00 O ATOM 363 CB SER A 25 -3.447 -3.222 0.229 1.00 0.00 C ATOM 364 OG SER A 25 -4.109 -4.031 -0.731 1.00 0.00 O ATOM 0 H SER A 25 -2.129 -2.748 2.620 1.00 0.00 H new ATOM 0 HA SER A 25 -4.831 -3.680 1.856 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.742 -2.182 0.088 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.371 -3.273 0.061 1.00 0.00 H new ATOM 0 HG SER A 25 -4.157 -3.552 -1.585 1.00 0.00 H new ATOM 370 N ASP A 26 -3.802 -6.040 1.245 1.00 0.00 N ATOM 371 CA ASP A 26 -3.372 -7.459 1.173 1.00 0.00 C ATOM 372 C ASP A 26 -3.525 -7.785 -0.338 1.00 0.00 C ATOM 373 O ASP A 26 -2.550 -8.130 -1.000 1.00 0.00 O ATOM 374 CB ASP A 26 -4.135 -8.418 2.106 1.00 0.00 C ATOM 375 CG ASP A 26 -3.777 -8.290 3.591 1.00 0.00 C ATOM 376 OD1 ASP A 26 -4.430 -7.620 4.390 1.00 0.00 O ATOM 377 OD2 ASP A 26 -2.647 -8.997 3.913 1.00 0.00 O ATOM 0 H ASP A 26 -4.638 -5.856 0.690 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.355 -7.601 1.539 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.204 -8.243 1.988 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.943 -9.442 1.787 1.00 0.00 H new ATOM 383 N TYR A 27 -4.740 -7.619 -0.879 1.00 0.00 N ATOM 384 CA TYR A 27 -5.075 -7.743 -2.296 1.00 0.00 C ATOM 385 C TYR A 27 -5.651 -6.440 -2.933 1.00 0.00 C ATOM 386 O TYR A 27 -5.351 -6.144 -4.092 1.00 0.00 O ATOM 387 CB TYR A 27 -6.067 -8.907 -2.425 1.00 0.00 C ATOM 388 CG TYR A 27 -5.413 -10.293 -2.602 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.883 -10.674 -3.839 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.292 -11.158 -1.507 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.231 -11.898 -3.976 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.650 -12.385 -1.648 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.118 -12.754 -2.882 1.00 0.00 C ATOM 394 OH TYR A 27 -3.461 -13.949 -3.015 1.00 0.00 O ATOM 0 H TYR A 27 -5.552 -7.383 -0.309 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.157 -7.931 -2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.698 -8.929 -1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.721 -8.717 -3.276 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.979 -10.017 -4.691 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.699 -10.872 -0.548 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.813 -12.183 -4.930 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.564 -13.050 -0.802 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.471 -14.425 -2.158 1.00 0.00 H new ATOM 404 N TYR A 28 -6.522 -5.721 -2.204 1.00 0.00 N ATOM 405 CA TYR A 28 -7.259 -4.558 -2.653 1.00 0.00 C ATOM 406 C TYR A 28 -7.374 -3.618 -1.418 1.00 0.00 C ATOM 407 O TYR A 28 -8.148 -3.853 -0.483 1.00 0.00 O ATOM 408 CB TYR A 28 -8.603 -5.044 -3.251 1.00 0.00 C ATOM 409 CG TYR A 28 -9.654 -5.783 -2.386 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.584 -7.170 -2.218 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.705 -5.077 -1.785 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.528 -7.837 -1.442 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.649 -5.743 -1.010 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.560 -7.123 -0.837 1.00 0.00 C ATOM 415 OH TYR A 28 -12.491 -7.779 -0.074 1.00 0.00 O ATOM 0 H TYR A 28 -6.732 -5.960 -1.235 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.779 -3.989 -3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -9.098 -4.168 -3.671 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.359 -5.703 -4.084 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.791 -7.728 -2.694 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.783 -4.009 -1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.460 -8.907 -1.309 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.451 -5.191 -0.542 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.141 -7.134 0.276 1.00 0.00 H new ATOM 425 N GLY A 29 -6.553 -2.568 -1.422 1.00 0.00 N ATOM 426 CA GLY A 29 -6.510 -1.563 -0.354 1.00 0.00 C ATOM 427 C GLY A 29 -5.937 -0.275 -0.922 1.00 0.00 C ATOM 428 O GLY A 29 -6.215 0.079 -2.069 1.00 0.00 O ATOM 0 H GLY A 29 -5.890 -2.387 -2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.510 -1.389 0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.896 -1.917 0.474 1.00 0.00 H new ATOM 432 N ASN A 30 -5.192 0.464 -0.098 1.00 0.00 N ATOM 433 CA ASN A 30 -4.575 1.743 -0.555 1.00 0.00 C ATOM 434 C ASN A 30 -3.378 2.165 0.339 1.00 0.00 C ATOM 435 O ASN A 30 -3.276 1.810 1.507 1.00 0.00 O ATOM 436 CB ASN A 30 -5.568 2.956 -0.655 1.00 0.00 C ATOM 437 CG ASN A 30 -6.812 2.885 -1.563 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.743 3.122 -2.768 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.974 2.573 -1.008 1.00 0.00 N ATOM 0 H ASN A 30 -4.995 0.219 0.872 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.236 1.513 -1.565 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.920 3.166 0.355 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.986 3.820 -0.976 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.817 2.528 -1.581 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.026 2.377 -0.008 1.00 0.00 H new ATOM 446 N CYS A 31 -2.489 2.990 -0.228 1.00 0.00 N ATOM 447 CA CYS A 31 -1.348 3.605 0.484 1.00 0.00 C ATOM 448 C CYS A 31 -1.773 4.707 1.478 1.00 0.00 C ATOM 449 O CYS A 31 -2.582 5.588 1.165 1.00 0.00 O ATOM 450 CB CYS A 31 -0.421 4.223 -0.551 1.00 0.00 C ATOM 451 SG CYS A 31 0.212 2.941 -1.595 1.00 0.00 S ATOM 0 H CYS A 31 -2.538 3.257 -1.211 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.861 2.820 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.959 4.961 -1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.398 4.746 -0.058 1.00 0.00 H new ATOM 456 N SER A 32 -1.185 4.633 2.677 1.00 0.00 N ATOM 457 CA SER A 32 -1.359 5.654 3.722 1.00 0.00 C ATOM 458 C SER A 32 -0.097 5.607 4.612 1.00 0.00 C ATOM 459 O SER A 32 0.819 6.420 4.516 1.00 0.00 O ATOM 460 CB SER A 32 -2.681 5.484 4.481 1.00 0.00 C ATOM 461 OG SER A 32 -2.897 6.560 5.387 1.00 0.00 O ATOM 462 OXT SER A 32 -0.093 4.552 5.495 1.00 0.00 O ATOM 0 H SER A 32 -0.574 3.864 2.953 1.00 0.00 H new ATOM 0 HA SER A 32 -1.446 6.651 3.291 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.507 5.432 3.771 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.671 4.541 5.028 1.00 0.00 H new ATOM 0 HG SER A 32 -3.621 7.129 5.052 1.00 0.00 H new TER 469 SER A 32