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 Single : A 1 CYS N :NH3+ -137:sc= 0.345 (180deg=0.0425) USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0533) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.021) 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= -0.0187 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -142:sc= -0.533 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.651 1.530 -5.591 1.00 0.00 N ATOM 2 CA CYS A 1 6.584 1.744 -4.587 1.00 0.00 C ATOM 3 C CYS A 1 5.428 2.613 -5.143 1.00 0.00 C ATOM 4 O CYS A 1 5.282 2.843 -6.350 1.00 0.00 O ATOM 5 CB CYS A 1 7.211 2.255 -3.289 1.00 0.00 C ATOM 6 SG CYS A 1 8.160 3.760 -3.541 1.00 0.00 S ATOM 0 H1 CYS A 1 7.957 0.536 -5.566 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.287 1.756 -6.538 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.460 2.147 -5.375 1.00 0.00 H new ATOM 0 HA CYS A 1 6.099 0.797 -4.350 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.425 2.441 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.859 1.484 -2.872 1.00 0.00 H new ATOM 13 N ILE A 2 4.567 3.030 -4.200 1.00 0.00 N ATOM 14 CA ILE A 2 3.287 3.715 -4.497 1.00 0.00 C ATOM 15 C ILE A 2 3.140 5.136 -3.837 1.00 0.00 C ATOM 16 O ILE A 2 3.576 5.297 -2.693 1.00 0.00 O ATOM 17 CB ILE A 2 2.138 2.744 -4.065 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.157 1.356 -4.786 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.702 3.315 -4.227 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.443 0.292 -3.967 1.00 0.00 C ATOM 0 H ILE A 2 4.736 2.903 -3.202 1.00 0.00 H new ATOM 0 HA ILE A 2 3.244 3.929 -5.565 1.00 0.00 H new ATOM 0 HB ILE A 2 2.362 2.617 -3.006 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.681 1.446 -5.762 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.188 1.050 -4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.025 2.570 -3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.597 4.213 -3.619 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.525 3.563 -5.274 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.476 -0.659 -4.498 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.936 0.185 -3.001 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.405 0.586 -3.814 1.00 0.00 H new ATOM 32 N PRO A 3 2.470 6.159 -4.471 1.00 0.00 N ATOM 33 CA PRO A 3 2.168 7.477 -3.829 1.00 0.00 C ATOM 34 C PRO A 3 1.192 7.377 -2.607 1.00 0.00 C ATOM 35 O PRO A 3 0.688 6.288 -2.308 1.00 0.00 O ATOM 36 CB PRO A 3 1.524 8.283 -4.985 1.00 0.00 C ATOM 37 CG PRO A 3 1.864 7.554 -6.283 1.00 0.00 C ATOM 38 CD PRO A 3 2.003 6.093 -5.871 1.00 0.00 C ATOM 0 HA PRO A 3 3.064 7.931 -3.406 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.444 8.351 -4.853 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.908 9.303 -5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.080 7.684 -7.029 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.787 7.933 -6.722 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.053 5.564 -5.950 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.716 5.566 -6.505 1.00 0.00 H new ATOM 46 N LYS A 4 0.887 8.490 -1.903 1.00 0.00 N ATOM 47 CA LYS A 4 -0.050 8.433 -0.743 1.00 0.00 C ATOM 48 C LYS A 4 -1.532 8.454 -1.180 1.00 0.00 C ATOM 49 O LYS A 4 -1.957 9.112 -2.135 1.00 0.00 O ATOM 50 CB LYS A 4 0.228 9.514 0.328 1.00 0.00 C ATOM 51 CG LYS A 4 0.078 8.830 1.712 1.00 0.00 C ATOM 52 CD LYS A 4 0.064 9.665 2.982 1.00 0.00 C ATOM 53 CE LYS A 4 -0.358 11.150 2.954 1.00 0.00 C ATOM 54 NZ LYS A 4 0.699 12.043 2.442 1.00 0.00 N ATOM 0 H LYS A 4 1.261 9.418 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 4 0.144 7.470 -0.271 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.230 9.927 0.208 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.472 10.343 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.850 8.259 1.691 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.892 8.112 1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.594 9.160 3.689 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.070 9.627 3.400 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.248 11.257 2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.633 11.462 3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.441 13.032 2.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.599 11.822 2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.803 11.905 1.416 1.00 0.00 H new ATOM 68 N TRP A 5 -2.278 7.644 -0.411 1.00 0.00 N ATOM 69 CA TRP A 5 -3.724 7.324 -0.621 1.00 0.00 C ATOM 70 C TRP A 5 -4.007 6.806 -2.070 1.00 0.00 C ATOM 71 O TRP A 5 -4.819 7.332 -2.837 1.00 0.00 O ATOM 72 CB TRP A 5 -4.645 8.506 -0.184 1.00 0.00 C ATOM 73 CG TRP A 5 -4.595 8.711 1.339 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.470 9.245 1.991 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.306 8.039 2.318 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.442 8.920 3.353 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.595 8.172 3.540 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.411 7.152 2.225 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -4.995 7.428 4.676 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.799 6.450 3.366 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.103 6.586 4.573 1.00 0.00 C ATOM 0 H TRP A 5 -1.890 7.171 0.405 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.978 6.492 0.036 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.332 9.421 -0.688 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.671 8.306 -0.494 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.714 9.838 1.498 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.738 9.174 4.046 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.939 7.024 1.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.452 7.511 5.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.652 5.789 3.317 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.429 6.030 5.439 1.00 0.00 H new ATOM 92 N ASN A 6 -3.246 5.751 -2.393 1.00 0.00 N ATOM 93 CA ASN A 6 -3.190 5.104 -3.712 1.00 0.00 C ATOM 94 C ASN A 6 -3.002 3.607 -3.410 1.00 0.00 C ATOM 95 O ASN A 6 -2.218 3.179 -2.555 1.00 0.00 O ATOM 96 CB ASN A 6 -2.097 5.756 -4.596 1.00 0.00 C ATOM 97 CG ASN A 6 -2.082 5.323 -6.074 1.00 0.00 C ATOM 98 OD1 ASN A 6 -1.835 4.165 -6.411 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.322 6.248 -6.987 1.00 0.00 N ATOM 0 H ASN A 6 -2.627 5.307 -1.715 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.092 5.232 -4.310 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.222 6.838 -4.556 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.123 5.531 -4.161 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.303 6.004 -7.977 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.526 7.206 -6.701 1.00 0.00 H new ATOM 106 N ARG A 7 -3.747 2.823 -4.186 1.00 0.00 N ATOM 107 CA ARG A 7 -3.876 1.376 -3.982 1.00 0.00 C ATOM 108 C ARG A 7 -2.560 0.543 -4.048 1.00 0.00 C ATOM 109 O ARG A 7 -1.717 0.712 -4.933 1.00 0.00 O ATOM 110 CB ARG A 7 -4.964 0.853 -4.954 1.00 0.00 C ATOM 111 CG ARG A 7 -5.308 -0.607 -4.630 1.00 0.00 C ATOM 112 CD ARG A 7 -6.595 -1.176 -5.253 1.00 0.00 C ATOM 113 NE ARG A 7 -7.802 -0.732 -4.508 1.00 0.00 N ATOM 114 CZ ARG A 7 -9.045 -1.202 -4.719 1.00 0.00 C ATOM 115 NH1 ARG A 7 -9.356 -2.096 -5.656 1.00 0.00 N ATOM 116 NH2 ARG A 7 -10.017 -0.749 -3.949 1.00 0.00 N ATOM 0 H ARG A 7 -4.283 3.173 -4.980 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.172 1.229 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.859 1.471 -4.876 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.611 0.931 -5.982 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.473 -1.231 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.384 -0.705 -3.547 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.670 -0.857 -6.292 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.548 -2.265 -5.257 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.680 -0.021 -3.786 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.629 -2.467 -6.268 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.321 -2.410 -5.761 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.814 -0.064 -3.221 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.971 -1.084 -4.082 1.00 0.00 H new ATOM 130 N CYS A 8 -2.495 -0.386 -3.076 1.00 0.00 N ATOM 131 CA CYS A 8 -1.411 -1.355 -2.880 1.00 0.00 C ATOM 132 C CYS A 8 -1.956 -2.813 -2.797 1.00 0.00 C ATOM 133 O CYS A 8 -3.159 -3.062 -2.644 1.00 0.00 O ATOM 134 CB CYS A 8 -0.666 -0.894 -1.601 1.00 0.00 C ATOM 135 SG CYS A 8 0.588 -2.081 -1.125 1.00 0.00 S ATOM 0 H CYS A 8 -3.232 -0.482 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.722 -1.380 -3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.204 0.078 -1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.379 -0.767 -0.786 1.00 0.00 H new ATOM 140 N GLY A 9 -1.035 -3.785 -2.906 1.00 0.00 N ATOM 141 CA GLY A 9 -1.353 -5.203 -2.738 1.00 0.00 C ATOM 142 C GLY A 9 -0.081 -6.077 -2.680 1.00 0.00 C ATOM 143 O GLY A 9 0.376 -6.443 -3.762 1.00 0.00 O ATOM 0 H GLY A 9 -0.053 -3.605 -3.113 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.929 -5.340 -1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.983 -5.534 -3.564 1.00 0.00 H new ATOM 147 N PRO A 10 0.511 -6.464 -1.512 1.00 0.00 N ATOM 148 CA PRO A 10 1.668 -7.407 -1.455 1.00 0.00 C ATOM 149 C PRO A 10 1.440 -8.865 -1.898 1.00 0.00 C ATOM 150 O PRO A 10 2.319 -9.461 -2.527 1.00 0.00 O ATOM 151 CB PRO A 10 2.110 -7.358 0.019 1.00 0.00 C ATOM 152 CG PRO A 10 0.947 -6.740 0.799 1.00 0.00 C ATOM 153 CD PRO A 10 0.205 -5.860 -0.203 1.00 0.00 C ATOM 0 HA PRO A 10 2.405 -7.079 -2.188 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.338 -8.357 0.389 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.015 -6.761 0.133 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.292 -7.512 1.204 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.309 -6.154 1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.868 -5.853 -0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.545 -4.826 -0.153 1.00 0.00 H new ATOM 161 N LYS A 11 0.296 -9.455 -1.531 1.00 0.00 N ATOM 162 CA LYS A 11 -0.106 -10.780 -2.034 1.00 0.00 C ATOM 163 C LYS A 11 -0.408 -10.783 -3.585 1.00 0.00 C ATOM 164 O LYS A 11 -0.441 -11.854 -4.194 1.00 0.00 O ATOM 165 CB LYS A 11 -1.341 -11.244 -1.236 1.00 0.00 C ATOM 166 CG LYS A 11 -1.194 -11.499 0.277 1.00 0.00 C ATOM 167 CD LYS A 11 -0.239 -12.656 0.640 1.00 0.00 C ATOM 168 CE LYS A 11 0.018 -12.732 2.150 1.00 0.00 C ATOM 169 NZ LYS A 11 0.869 -13.883 2.502 1.00 0.00 N ATOM 0 H LYS A 11 -0.372 -9.036 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 11 0.726 -11.470 -1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.121 -10.495 -1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.702 -12.166 -1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.837 -10.586 0.754 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.178 -11.712 0.694 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.664 -13.599 0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.708 -12.523 0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.495 -11.811 2.484 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.933 -12.808 2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.020 -13.901 3.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.402 -14.764 2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.786 -13.798 2.019 1.00 0.00 H new ATOM 183 N MET A 12 -0.616 -9.586 -4.194 1.00 0.00 N ATOM 184 CA MET A 12 -0.797 -9.373 -5.631 1.00 0.00 C ATOM 185 C MET A 12 0.547 -9.078 -6.376 1.00 0.00 C ATOM 186 O MET A 12 0.785 -9.683 -7.424 1.00 0.00 O ATOM 187 CB MET A 12 -1.873 -8.266 -5.806 1.00 0.00 C ATOM 188 CG MET A 12 -2.444 -8.150 -7.225 1.00 0.00 C ATOM 189 SD MET A 12 -3.701 -6.851 -7.287 1.00 0.00 S ATOM 190 CE MET A 12 -5.172 -7.712 -6.686 1.00 0.00 C ATOM 0 H MET A 12 -0.662 -8.716 -3.664 1.00 0.00 H new ATOM 0 HA MET A 12 -1.148 -10.288 -6.107 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.692 -8.461 -5.114 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.438 -7.307 -5.524 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.643 -7.926 -7.930 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.879 -9.102 -7.529 1.00 0.00 H new ATOM 0 HE1 MET A 12 -6.017 -7.024 -6.675 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.396 -8.552 -7.344 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.991 -8.080 -5.676 1.00 0.00 H new ATOM 200 N ASP A 13 1.391 -8.140 -5.876 1.00 0.00 N ATOM 201 CA ASP A 13 2.655 -7.718 -6.544 1.00 0.00 C ATOM 202 C ASP A 13 3.908 -7.398 -5.681 1.00 0.00 C ATOM 203 O ASP A 13 4.878 -6.839 -6.203 1.00 0.00 O ATOM 204 CB ASP A 13 2.280 -6.573 -7.524 1.00 0.00 C ATOM 205 CG ASP A 13 3.219 -6.387 -8.727 1.00 0.00 C ATOM 206 OD1 ASP A 13 3.264 -7.169 -9.674 1.00 0.00 O ATOM 207 OD2 ASP A 13 3.988 -5.256 -8.619 1.00 0.00 O ATOM 0 H ASP A 13 1.217 -7.653 -4.997 1.00 0.00 H new ATOM 0 HA ASP A 13 3.037 -8.607 -7.045 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.273 -6.756 -7.898 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.247 -5.638 -6.965 1.00 0.00 H new ATOM 213 N GLY A 14 3.942 -7.837 -4.413 1.00 0.00 N ATOM 214 CA GLY A 14 5.035 -7.551 -3.435 1.00 0.00 C ATOM 215 C GLY A 14 5.685 -6.165 -3.462 1.00 0.00 C ATOM 216 O GLY A 14 6.913 -6.035 -3.417 1.00 0.00 O ATOM 0 H GLY A 14 3.200 -8.415 -4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.636 -7.712 -2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.821 -8.291 -3.588 1.00 0.00 H new ATOM 220 N VAL A 15 4.805 -5.164 -3.525 1.00 0.00 N ATOM 221 CA VAL A 15 5.188 -3.769 -3.725 1.00 0.00 C ATOM 222 C VAL A 15 4.554 -2.898 -2.602 1.00 0.00 C ATOM 223 O VAL A 15 3.454 -2.370 -2.797 1.00 0.00 O ATOM 224 CB VAL A 15 4.856 -3.424 -5.218 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.351 -3.459 -5.593 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.461 -2.069 -5.619 1.00 0.00 C ATOM 0 H VAL A 15 3.798 -5.302 -3.438 1.00 0.00 H new ATOM 0 HA VAL A 15 6.251 -3.557 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 15 5.317 -4.232 -5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.233 -3.206 -6.647 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.954 -4.458 -5.413 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.807 -2.738 -4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.216 -1.854 -6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.053 -1.285 -4.981 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.544 -2.105 -5.502 1.00 0.00 H new ATOM 236 N PRO A 16 5.217 -2.691 -1.425 1.00 0.00 N ATOM 237 CA PRO A 16 4.705 -1.771 -0.380 1.00 0.00 C ATOM 238 C PRO A 16 4.804 -0.272 -0.810 1.00 0.00 C ATOM 239 O PRO A 16 5.237 0.063 -1.919 1.00 0.00 O ATOM 240 CB PRO A 16 5.522 -2.191 0.859 1.00 0.00 C ATOM 241 CG PRO A 16 6.820 -2.776 0.309 1.00 0.00 C ATOM 242 CD PRO A 16 6.420 -3.441 -1.011 1.00 0.00 C ATOM 0 HA PRO A 16 3.636 -1.847 -0.179 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.719 -1.337 1.507 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.981 -2.926 1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.568 -1.999 0.150 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.253 -3.499 1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.214 -3.368 -1.754 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.206 -4.501 -0.877 1.00 0.00 H new ATOM 250 N CYS A 17 4.370 0.635 0.071 1.00 0.00 N ATOM 251 CA CYS A 17 4.277 2.069 -0.240 1.00 0.00 C ATOM 252 C CYS A 17 5.623 2.811 -0.035 1.00 0.00 C ATOM 253 O CYS A 17 6.591 2.330 0.565 1.00 0.00 O ATOM 254 CB CYS A 17 3.132 2.599 0.568 1.00 0.00 C ATOM 255 SG CYS A 17 1.644 1.715 0.102 1.00 0.00 S ATOM 0 H CYS A 17 4.073 0.399 1.018 1.00 0.00 H new ATOM 0 HA CYS A 17 4.077 2.240 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.330 2.472 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.008 3.668 0.392 1.00 0.00 H new ATOM 260 N CYS A 18 5.625 4.011 -0.616 1.00 0.00 N ATOM 261 CA CYS A 18 6.834 4.873 -0.702 1.00 0.00 C ATOM 262 C CYS A 18 7.173 5.603 0.611 1.00 0.00 C ATOM 263 O CYS A 18 6.396 6.462 1.007 1.00 0.00 O ATOM 264 CB CYS A 18 6.756 5.943 -1.823 1.00 0.00 C ATOM 265 SG CYS A 18 6.849 5.261 -3.485 1.00 0.00 S ATOM 0 H CYS A 18 4.796 4.424 -1.044 1.00 0.00 H new ATOM 0 HA CYS A 18 7.623 4.157 -0.932 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.823 6.497 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.568 6.658 -1.688 1.00 0.00 H new ATOM 270 N GLU A 19 8.352 5.369 1.228 1.00 0.00 N ATOM 271 CA GLU A 19 8.781 6.070 2.486 1.00 0.00 C ATOM 272 C GLU A 19 8.577 7.627 2.428 1.00 0.00 C ATOM 273 O GLU A 19 8.986 8.215 1.419 1.00 0.00 O ATOM 274 CB GLU A 19 10.244 5.707 2.849 1.00 0.00 C ATOM 275 CG GLU A 19 10.354 4.342 3.556 1.00 0.00 C ATOM 276 CD GLU A 19 11.799 3.871 3.735 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.467 4.103 4.742 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.253 3.167 2.650 1.00 0.00 O ATOM 0 H GLU A 19 9.037 4.697 0.882 1.00 0.00 H new ATOM 0 HA GLU A 19 8.126 5.710 3.279 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.847 5.692 1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.658 6.482 3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.876 4.407 4.533 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.804 3.597 2.981 1.00 0.00 H new ATOM 286 N PRO A 20 7.945 8.325 3.418 1.00 0.00 N ATOM 287 CA PRO A 20 7.488 7.759 4.732 1.00 0.00 C ATOM 288 C PRO A 20 6.217 6.845 4.838 1.00 0.00 C ATOM 289 O PRO A 20 5.838 6.451 5.947 1.00 0.00 O ATOM 290 CB PRO A 20 7.211 9.089 5.476 1.00 0.00 C ATOM 291 CG PRO A 20 6.588 9.993 4.406 1.00 0.00 C ATOM 292 CD PRO A 20 7.426 9.688 3.170 1.00 0.00 C ATOM 0 HA PRO A 20 8.233 7.048 5.088 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.534 8.942 6.317 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.128 9.520 5.877 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.535 9.763 4.246 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.646 11.046 4.683 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.826 9.727 2.261 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.236 10.408 3.049 1.00 0.00 H new ATOM 300 N TYR A 21 5.580 6.505 3.711 1.00 0.00 N ATOM 301 CA TYR A 21 4.307 5.767 3.637 1.00 0.00 C ATOM 302 C TYR A 21 4.462 4.259 3.933 1.00 0.00 C ATOM 303 O TYR A 21 5.567 3.712 4.056 1.00 0.00 O ATOM 304 CB TYR A 21 3.645 5.984 2.230 1.00 0.00 C ATOM 305 CG TYR A 21 3.624 7.380 1.580 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.580 8.534 2.365 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.782 7.495 0.195 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.720 9.789 1.787 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.937 8.753 -0.384 1.00 0.00 C ATOM 310 CZ TYR A 21 3.918 9.898 0.411 1.00 0.00 C ATOM 311 OH TYR A 21 4.068 11.133 -0.163 1.00 0.00 O ATOM 0 H TYR A 21 5.948 6.744 2.790 1.00 0.00 H new ATOM 0 HA TYR A 21 3.660 6.169 4.417 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.146 5.313 1.533 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.610 5.650 2.307 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.436 8.450 3.432 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.784 6.610 -0.425 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.676 10.677 2.401 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.072 8.841 -1.452 1.00 0.00 H new ATOM 0 HH TYR A 21 4.198 11.031 -1.129 1.00 0.00 H new ATOM 321 N THR A 22 3.298 3.605 4.028 1.00 0.00 N ATOM 322 CA THR A 22 3.235 2.146 4.193 1.00 0.00 C ATOM 323 C THR A 22 1.815 1.683 3.770 1.00 0.00 C ATOM 324 O THR A 22 0.764 2.159 4.208 1.00 0.00 O ATOM 325 CB THR A 22 3.534 1.598 5.613 1.00 0.00 C ATOM 326 OG1 THR A 22 4.421 2.413 6.374 1.00 0.00 O ATOM 327 CG2 THR A 22 4.090 0.163 5.630 1.00 0.00 C ATOM 0 H THR A 22 2.387 4.062 3.994 1.00 0.00 H new ATOM 0 HA THR A 22 4.034 1.745 3.569 1.00 0.00 H new ATOM 0 HB THR A 22 2.547 1.607 6.075 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.562 2.008 7.255 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.272 -0.144 6.660 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.368 -0.513 5.172 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.025 0.128 5.070 1.00 0.00 H new ATOM 335 N CYS A 23 1.898 0.624 2.990 1.00 0.00 N ATOM 336 CA CYS A 23 0.763 -0.140 2.457 1.00 0.00 C ATOM 337 C CYS A 23 -0.138 -0.812 3.514 1.00 0.00 C ATOM 338 O CYS A 23 0.283 -1.764 4.182 1.00 0.00 O ATOM 339 CB CYS A 23 1.488 -1.212 1.607 1.00 0.00 C ATOM 340 SG CYS A 23 0.372 -2.361 0.826 1.00 0.00 S ATOM 0 H CYS A 23 2.797 0.246 2.690 1.00 0.00 H new ATOM 0 HA CYS A 23 0.064 0.506 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.084 -0.717 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.181 -1.763 2.243 1.00 0.00 H new ATOM 345 N THR A 24 -1.389 -0.320 3.636 1.00 0.00 N ATOM 346 CA THR A 24 -2.407 -0.968 4.521 1.00 0.00 C ATOM 347 C THR A 24 -3.265 -2.054 3.761 1.00 0.00 C ATOM 348 O THR A 24 -4.470 -2.196 3.988 1.00 0.00 O ATOM 349 CB THR A 24 -3.232 0.148 5.255 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.672 -0.377 6.504 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.481 0.724 4.547 1.00 0.00 C ATOM 0 H THR A 24 -1.724 0.509 3.146 1.00 0.00 H new ATOM 0 HA THR A 24 -1.910 -1.552 5.296 1.00 0.00 H new ATOM 0 HB THR A 24 -2.534 0.983 5.312 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.189 0.305 6.981 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.941 1.483 5.180 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.187 1.173 3.598 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.197 -0.077 4.363 1.00 0.00 H new ATOM 359 N SER A 25 -2.603 -2.874 2.916 1.00 0.00 N ATOM 360 CA SER A 25 -3.246 -3.848 2.021 1.00 0.00 C ATOM 361 C SER A 25 -2.822 -5.327 2.290 1.00 0.00 C ATOM 362 O SER A 25 -1.944 -5.626 3.107 1.00 0.00 O ATOM 363 CB SER A 25 -2.844 -3.473 0.582 1.00 0.00 C ATOM 364 OG SER A 25 -2.981 -2.094 0.284 1.00 0.00 O ATOM 0 H SER A 25 -1.586 -2.874 2.839 1.00 0.00 H new ATOM 0 HA SER A 25 -4.322 -3.802 2.191 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.808 -3.768 0.417 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.454 -4.047 -0.116 1.00 0.00 H new ATOM 0 HG SER A 25 -3.306 -1.989 -0.635 1.00 0.00 H new ATOM 370 N ASP A 26 -3.465 -6.249 1.556 1.00 0.00 N ATOM 371 CA ASP A 26 -3.117 -7.693 1.515 1.00 0.00 C ATOM 372 C ASP A 26 -3.166 -7.914 -0.019 1.00 0.00 C ATOM 373 O ASP A 26 -2.124 -8.052 -0.656 1.00 0.00 O ATOM 374 CB ASP A 26 -4.017 -8.609 2.366 1.00 0.00 C ATOM 375 CG ASP A 26 -3.777 -8.517 3.877 1.00 0.00 C ATOM 376 OD1 ASP A 26 -2.963 -9.220 4.476 1.00 0.00 O ATOM 377 OD2 ASP A 26 -4.563 -7.563 4.472 1.00 0.00 O ATOM 0 H ASP A 26 -4.259 -6.015 0.960 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.164 -7.956 1.974 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.059 -8.363 2.162 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.865 -9.641 2.050 1.00 0.00 H new ATOM 383 N TYR A 27 -4.371 -7.868 -0.603 1.00 0.00 N ATOM 384 CA TYR A 27 -4.608 -7.898 -2.047 1.00 0.00 C ATOM 385 C TYR A 27 -4.955 -6.504 -2.655 1.00 0.00 C ATOM 386 O TYR A 27 -4.451 -6.162 -3.728 1.00 0.00 O ATOM 387 CB TYR A 27 -5.705 -8.929 -2.335 1.00 0.00 C ATOM 388 CG TYR A 27 -5.203 -10.383 -2.454 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.598 -10.830 -3.635 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.291 -11.249 -1.358 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.090 -12.123 -3.716 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.787 -12.543 -1.443 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.193 -12.983 -2.625 1.00 0.00 C ATOM 394 OH TYR A 27 -3.682 -14.252 -2.702 1.00 0.00 O ATOM 0 H TYR A 27 -5.234 -7.807 -0.063 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.678 -8.187 -2.537 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.450 -8.879 -1.541 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.209 -8.655 -3.262 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.525 -10.169 -4.486 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.752 -10.911 -0.442 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.615 -12.460 -4.626 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.856 -13.206 -0.594 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.837 -14.719 -1.854 1.00 0.00 H new ATOM 404 N TYR A 28 -5.856 -5.745 -2.004 1.00 0.00 N ATOM 405 CA TYR A 28 -6.404 -4.484 -2.465 1.00 0.00 C ATOM 406 C TYR A 28 -6.707 -3.626 -1.199 1.00 0.00 C ATOM 407 O TYR A 28 -7.666 -3.863 -0.456 1.00 0.00 O ATOM 408 CB TYR A 28 -7.622 -4.784 -3.369 1.00 0.00 C ATOM 409 CG TYR A 28 -8.910 -5.432 -2.807 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.018 -6.822 -2.704 1.00 0.00 C ATOM 411 CD2 TYR A 28 -9.995 -4.633 -2.424 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.179 -7.405 -2.204 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.157 -5.216 -1.924 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.249 -6.601 -1.814 1.00 0.00 C ATOM 415 OH TYR A 28 -12.393 -7.175 -1.322 1.00 0.00 O ATOM 0 H TYR A 28 -6.232 -6.021 -1.097 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.720 -3.903 -3.083 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -7.917 -3.839 -3.826 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.268 -5.430 -4.172 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.195 -7.448 -3.015 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.930 -3.559 -2.517 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.251 -8.479 -2.118 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -11.986 -4.594 -1.622 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.040 -6.474 -1.096 1.00 0.00 H new ATOM 425 N GLY A 29 -5.848 -2.634 -0.970 1.00 0.00 N ATOM 426 CA GLY A 29 -5.979 -1.652 0.113 1.00 0.00 C ATOM 427 C GLY A 29 -5.537 -0.284 -0.390 1.00 0.00 C ATOM 428 O GLY A 29 -6.010 0.186 -1.430 1.00 0.00 O ATOM 0 H GLY A 29 -5.019 -2.484 -1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.012 -1.609 0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.371 -1.952 0.967 1.00 0.00 H new ATOM 432 N ASN A 30 -4.676 0.371 0.397 1.00 0.00 N ATOM 433 CA ASN A 30 -4.053 1.663 0.007 1.00 0.00 C ATOM 434 C ASN A 30 -2.961 2.164 0.988 1.00 0.00 C ATOM 435 O ASN A 30 -3.001 1.988 2.204 1.00 0.00 O ATOM 436 CB ASN A 30 -5.082 2.811 -0.265 1.00 0.00 C ATOM 437 CG ASN A 30 -6.297 2.962 0.673 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.201 3.477 1.786 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.449 2.490 0.218 1.00 0.00 N ATOM 0 H ASN A 30 -4.387 0.034 1.315 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.566 1.418 -0.937 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.535 3.754 -0.250 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.462 2.679 -1.278 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.288 2.548 0.795 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.497 2.068 -0.710 1.00 0.00 H new ATOM 446 N CYS A 31 -1.996 2.876 0.391 1.00 0.00 N ATOM 447 CA CYS A 31 -0.875 3.533 1.093 1.00 0.00 C ATOM 448 C CYS A 31 -1.305 4.630 2.099 1.00 0.00 C ATOM 449 O CYS A 31 -2.182 5.456 1.824 1.00 0.00 O ATOM 450 CB CYS A 31 0.019 4.162 0.024 1.00 0.00 C ATOM 451 SG CYS A 31 0.635 2.912 -1.082 1.00 0.00 S ATOM 0 H CYS A 31 -1.969 3.017 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.366 2.773 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.544 4.908 -0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.853 4.681 0.497 1.00 0.00 H new ATOM 456 N SER A 32 -0.648 4.610 3.264 1.00 0.00 N ATOM 457 CA SER A 32 -0.826 5.629 4.312 1.00 0.00 C ATOM 458 C SER A 32 0.536 5.913 4.977 1.00 0.00 C ATOM 459 O SER A 32 1.163 6.956 4.789 1.00 0.00 O ATOM 460 CB SER A 32 -1.935 5.231 5.296 1.00 0.00 C ATOM 461 OG SER A 32 -2.155 6.247 6.268 1.00 0.00 O ATOM 462 OXT SER A 32 0.967 4.892 5.790 1.00 0.00 O ATOM 0 H SER A 32 0.026 3.885 3.510 1.00 0.00 H new ATOM 0 HA SER A 32 -1.170 6.565 3.872 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.859 5.042 4.749 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.664 4.300 5.795 1.00 0.00 H new ATOM 0 HG SER A 32 -2.868 5.966 6.879 1.00 0.00 H new TER 469 SER A 32