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+ -138:sc= 0.297 (180deg=0.0215) USER MOD Single : A 4 LYS NZ :NH3+ 131:sc= 0.522 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.043) 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= -0.0257 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 163:sc= 0.66 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= -0.654 X(o=-0.65,f=-0.94) USER MOD Single : A 32 SER OG : rot 109:sc= 0.0969 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.716 1.576 -5.602 1.00 0.00 N ATOM 2 CA CYS A 1 6.671 1.806 -4.579 1.00 0.00 C ATOM 3 C CYS A 1 5.488 2.643 -5.129 1.00 0.00 C ATOM 4 O CYS A 1 5.341 2.913 -6.327 1.00 0.00 O ATOM 5 CB CYS A 1 7.317 2.375 -3.312 1.00 0.00 C ATOM 6 SG CYS A 1 8.206 3.902 -3.624 1.00 0.00 S ATOM 0 H1 CYS A 1 8.048 0.592 -5.544 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.321 1.752 -6.548 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.514 2.222 -5.434 1.00 0.00 H new ATOM 0 HA CYS A 1 6.213 0.856 -4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.546 2.553 -2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 1 8.002 1.638 -2.894 1.00 0.00 H new ATOM 13 N ILE A 2 4.607 2.981 -4.177 1.00 0.00 N ATOM 14 CA ILE A 2 3.310 3.646 -4.434 1.00 0.00 C ATOM 15 C ILE A 2 3.229 5.054 -3.744 1.00 0.00 C ATOM 16 O ILE A 2 3.648 5.163 -2.587 1.00 0.00 O ATOM 17 CB ILE A 2 2.150 2.711 -3.970 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.163 1.269 -4.563 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.725 3.283 -4.222 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.375 0.304 -3.687 1.00 0.00 C ATOM 0 H ILE A 2 4.773 2.799 -3.187 1.00 0.00 H new ATOM 0 HA ILE A 2 3.214 3.824 -5.505 1.00 0.00 H new ATOM 0 HB ILE A 2 2.359 2.658 -2.902 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.738 1.282 -5.567 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.192 0.921 -4.657 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.021 2.570 -3.870 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.610 4.224 -3.683 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.586 3.457 -5.289 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.403 -0.693 -4.127 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.817 0.273 -2.691 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.341 0.640 -3.615 1.00 0.00 H new ATOM 32 N PRO A 3 2.640 6.127 -4.357 1.00 0.00 N ATOM 33 CA PRO A 3 2.432 7.433 -3.672 1.00 0.00 C ATOM 34 C PRO A 3 1.282 7.374 -2.608 1.00 0.00 C ATOM 35 O PRO A 3 0.570 6.370 -2.503 1.00 0.00 O ATOM 36 CB PRO A 3 2.157 8.362 -4.870 1.00 0.00 C ATOM 37 CG PRO A 3 1.495 7.490 -5.940 1.00 0.00 C ATOM 38 CD PRO A 3 2.052 6.082 -5.713 1.00 0.00 C ATOM 0 HA PRO A 3 3.271 7.772 -3.065 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.506 9.187 -4.582 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.082 8.801 -5.243 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.409 7.504 -5.843 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.730 7.850 -6.942 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.266 5.329 -5.779 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.802 5.827 -6.462 1.00 0.00 H new ATOM 46 N LYS A 4 1.095 8.433 -1.799 1.00 0.00 N ATOM 47 CA LYS A 4 0.098 8.402 -0.689 1.00 0.00 C ATOM 48 C LYS A 4 -1.355 8.526 -1.202 1.00 0.00 C ATOM 49 O LYS A 4 -1.685 9.201 -2.182 1.00 0.00 O ATOM 50 CB LYS A 4 0.403 9.446 0.397 1.00 0.00 C ATOM 51 CG LYS A 4 0.199 8.856 1.822 1.00 0.00 C ATOM 52 CD LYS A 4 0.076 9.999 2.810 1.00 0.00 C ATOM 53 CE LYS A 4 -0.012 9.650 4.308 1.00 0.00 C ATOM 54 NZ LYS A 4 1.303 9.384 4.915 1.00 0.00 N ATOM 0 H LYS A 4 1.607 9.311 -1.882 1.00 0.00 H new ATOM 0 HA LYS A 4 0.190 7.420 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.430 9.796 0.290 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.245 10.312 0.264 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.697 8.236 1.849 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.039 8.215 2.089 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.934 10.656 2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.812 10.574 2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.492 10.472 4.839 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.648 8.774 4.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.395 9.929 5.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.389 8.369 5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.054 9.666 4.253 1.00 0.00 H new ATOM 68 N TRP A 5 -2.189 7.785 -0.466 1.00 0.00 N ATOM 69 CA TRP A 5 -3.644 7.567 -0.746 1.00 0.00 C ATOM 70 C TRP A 5 -3.909 7.055 -2.204 1.00 0.00 C ATOM 71 O TRP A 5 -4.692 7.598 -2.989 1.00 0.00 O ATOM 72 CB TRP A 5 -4.493 8.819 -0.355 1.00 0.00 C ATOM 73 CG TRP A 5 -4.503 9.032 1.168 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.363 9.448 1.879 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.340 8.465 2.114 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.442 9.139 3.242 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.683 8.535 3.373 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.544 7.729 1.975 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.237 7.877 4.497 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -7.081 7.110 3.104 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.438 7.183 4.345 1.00 0.00 C ATOM 0 H TRP A 5 -1.876 7.297 0.373 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.983 6.756 -0.102 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.088 9.704 -0.846 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.515 8.695 -0.714 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.521 9.949 1.424 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.749 9.317 3.969 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.035 7.649 1.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.739 7.911 5.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.009 6.565 3.019 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.879 6.693 5.200 1.00 0.00 H new ATOM 92 N ASN A 6 -3.180 5.971 -2.508 1.00 0.00 N ATOM 93 CA ASN A 6 -3.132 5.293 -3.814 1.00 0.00 C ATOM 94 C ASN A 6 -3.003 3.795 -3.479 1.00 0.00 C ATOM 95 O ASN A 6 -2.250 3.360 -2.603 1.00 0.00 O ATOM 96 CB ASN A 6 -2.007 5.870 -4.709 1.00 0.00 C ATOM 97 CG ASN A 6 -1.974 5.358 -6.162 1.00 0.00 C ATOM 98 OD1 ASN A 6 -1.733 4.181 -6.433 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.182 6.234 -7.126 1.00 0.00 N ATOM 0 H ASN A 6 -2.579 5.521 -1.818 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.025 5.453 -4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.106 6.955 -4.729 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.047 5.646 -4.243 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.144 5.938 -8.101 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.381 7.208 -6.896 1.00 0.00 H new ATOM 106 N ARG A 7 -3.752 3.016 -4.257 1.00 0.00 N ATOM 107 CA ARG A 7 -3.930 1.579 -4.026 1.00 0.00 C ATOM 108 C ARG A 7 -2.643 0.692 -4.007 1.00 0.00 C ATOM 109 O ARG A 7 -1.726 0.859 -4.817 1.00 0.00 O ATOM 110 CB ARG A 7 -4.997 1.082 -5.038 1.00 0.00 C ATOM 111 CG ARG A 7 -5.370 -0.369 -4.713 1.00 0.00 C ATOM 112 CD ARG A 7 -6.644 -0.941 -5.357 1.00 0.00 C ATOM 113 NE ARG A 7 -7.859 -0.508 -4.619 1.00 0.00 N ATOM 114 CZ ARG A 7 -9.067 -1.096 -4.722 1.00 0.00 C ATOM 115 NH1 ARG A 7 -9.336 -2.104 -5.549 1.00 0.00 N ATOM 116 NH2 ARG A 7 -10.042 -0.644 -3.958 1.00 0.00 N ATOM 0 H ARG A 7 -4.257 3.364 -5.072 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.263 1.459 -2.995 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.882 1.716 -4.991 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.610 1.151 -6.055 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.533 -1.004 -5.004 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.474 -0.454 -3.631 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.709 -0.613 -6.394 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.591 -2.030 -5.369 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.772 0.290 -3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.604 -2.476 -6.154 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.274 -2.504 -5.577 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.869 0.128 -3.314 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.969 -1.066 -4.011 1.00 0.00 H new ATOM 130 N CYS A 8 -2.684 -0.283 -3.072 1.00 0.00 N ATOM 131 CA CYS A 8 -1.656 -1.312 -2.867 1.00 0.00 C ATOM 132 C CYS A 8 -2.256 -2.751 -2.934 1.00 0.00 C ATOM 133 O CYS A 8 -3.477 -2.956 -2.912 1.00 0.00 O ATOM 134 CB CYS A 8 -1.019 -0.976 -1.498 1.00 0.00 C ATOM 135 SG CYS A 8 0.345 -2.079 -1.143 1.00 0.00 S ATOM 0 H CYS A 8 -3.463 -0.373 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.902 -1.307 -3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.667 0.056 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.771 -1.056 -0.713 1.00 0.00 H new ATOM 140 N GLY A 9 -1.367 -3.757 -3.029 1.00 0.00 N ATOM 141 CA GLY A 9 -1.753 -5.173 -2.987 1.00 0.00 C ATOM 142 C GLY A 9 -0.530 -6.116 -2.891 1.00 0.00 C ATOM 143 O GLY A 9 -0.230 -6.724 -3.917 1.00 0.00 O ATOM 0 H GLY A 9 -0.364 -3.608 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.407 -5.343 -2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.327 -5.417 -3.881 1.00 0.00 H new ATOM 147 N PRO A 10 0.180 -6.307 -1.739 1.00 0.00 N ATOM 148 CA PRO A 10 1.424 -7.128 -1.662 1.00 0.00 C ATOM 149 C PRO A 10 1.368 -8.644 -1.915 1.00 0.00 C ATOM 150 O PRO A 10 2.335 -9.207 -2.438 1.00 0.00 O ATOM 151 CB PRO A 10 1.934 -6.878 -0.230 1.00 0.00 C ATOM 152 CG PRO A 10 0.749 -6.317 0.556 1.00 0.00 C ATOM 153 CD PRO A 10 -0.104 -5.597 -0.481 1.00 0.00 C ATOM 0 HA PRO A 10 2.052 -6.809 -2.494 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.297 -7.802 0.220 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.767 -6.175 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.188 -7.113 1.046 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.081 -5.634 1.338 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.163 -5.644 -0.228 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.160 -4.542 -0.551 1.00 0.00 H new ATOM 161 N LYS A 11 0.284 -9.314 -1.505 1.00 0.00 N ATOM 162 CA LYS A 11 0.065 -10.734 -1.833 1.00 0.00 C ATOM 163 C LYS A 11 -0.093 -11.002 -3.379 1.00 0.00 C ATOM 164 O LYS A 11 0.043 -12.150 -3.808 1.00 0.00 O ATOM 165 CB LYS A 11 -1.141 -11.221 -1.002 1.00 0.00 C ATOM 166 CG LYS A 11 -0.978 -11.389 0.520 1.00 0.00 C ATOM 167 CD LYS A 11 0.115 -12.380 0.978 1.00 0.00 C ATOM 168 CE LYS A 11 0.208 -12.567 2.504 1.00 0.00 C ATOM 169 NZ LYS A 11 -0.932 -13.311 3.075 1.00 0.00 N ATOM 0 H LYS A 11 -0.459 -8.897 -0.944 1.00 0.00 H new ATOM 0 HA LYS A 11 0.951 -11.312 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.961 -10.522 -1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.454 -12.183 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.759 -10.412 0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.932 -11.714 0.934 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.075 -13.349 0.517 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.080 -12.034 0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.132 -13.094 2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.268 -11.588 2.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.807 -13.401 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.815 -12.799 2.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.978 -14.258 2.647 1.00 0.00 H new ATOM 183 N MET A 12 -0.354 -9.943 -4.188 1.00 0.00 N ATOM 184 CA MET A 12 -0.396 -9.969 -5.647 1.00 0.00 C ATOM 185 C MET A 12 0.975 -9.467 -6.210 1.00 0.00 C ATOM 186 O MET A 12 1.726 -10.261 -6.783 1.00 0.00 O ATOM 187 CB MET A 12 -1.651 -9.171 -6.093 1.00 0.00 C ATOM 188 CG MET A 12 -1.969 -9.265 -7.588 1.00 0.00 C ATOM 189 SD MET A 12 -2.364 -10.969 -8.039 1.00 0.00 S ATOM 190 CE MET A 12 -2.654 -10.784 -9.809 1.00 0.00 C ATOM 0 H MET A 12 -0.547 -9.015 -3.811 1.00 0.00 H new ATOM 0 HA MET A 12 -0.510 -10.971 -6.061 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.512 -9.529 -5.529 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.511 -8.123 -5.830 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.809 -8.614 -7.830 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.117 -8.916 -8.171 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.910 -11.752 -10.239 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.475 -10.086 -9.972 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.752 -10.402 -10.287 1.00 0.00 H new ATOM 200 N ASP A 13 1.293 -8.166 -6.025 1.00 0.00 N ATOM 201 CA ASP A 13 2.494 -7.492 -6.589 1.00 0.00 C ATOM 202 C ASP A 13 3.828 -7.402 -5.827 1.00 0.00 C ATOM 203 O ASP A 13 4.893 -7.258 -6.436 1.00 0.00 O ATOM 204 CB ASP A 13 1.997 -6.094 -7.076 1.00 0.00 C ATOM 205 CG ASP A 13 1.455 -5.075 -6.044 1.00 0.00 C ATOM 206 OD1 ASP A 13 1.896 -4.944 -4.903 1.00 0.00 O ATOM 207 OD2 ASP A 13 0.418 -4.335 -6.550 1.00 0.00 O ATOM 0 H ASP A 13 0.713 -7.538 -5.468 1.00 0.00 H new ATOM 0 HA ASP A 13 2.848 -8.178 -7.359 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.825 -5.618 -7.601 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.210 -6.265 -7.810 1.00 0.00 H new ATOM 213 N GLY A 14 3.748 -7.517 -4.523 1.00 0.00 N ATOM 214 CA GLY A 14 4.880 -7.326 -3.595 1.00 0.00 C ATOM 215 C GLY A 14 5.557 -5.945 -3.676 1.00 0.00 C ATOM 216 O GLY A 14 6.784 -5.852 -3.766 1.00 0.00 O ATOM 0 H GLY A 14 2.877 -7.752 -4.047 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.526 -7.482 -2.576 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.628 -8.094 -3.794 1.00 0.00 H new ATOM 220 N VAL A 15 4.715 -4.900 -3.657 1.00 0.00 N ATOM 221 CA VAL A 15 5.127 -3.509 -3.855 1.00 0.00 C ATOM 222 C VAL A 15 4.525 -2.715 -2.662 1.00 0.00 C ATOM 223 O VAL A 15 3.389 -2.238 -2.781 1.00 0.00 O ATOM 224 CB VAL A 15 4.697 -2.956 -5.255 1.00 0.00 C ATOM 225 CG1 VAL A 15 5.114 -1.487 -5.467 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.211 -3.777 -6.457 1.00 0.00 C ATOM 0 H VAL A 15 3.712 -5.004 -3.501 1.00 0.00 H new ATOM 0 HA VAL A 15 6.212 -3.410 -3.865 1.00 0.00 H new ATOM 0 HB VAL A 15 3.611 -3.040 -5.228 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.791 -1.156 -6.454 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.649 -0.863 -4.704 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.198 -1.402 -5.393 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.865 -3.320 -7.384 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.301 -3.795 -6.446 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.831 -4.796 -6.390 1.00 0.00 H new ATOM 236 N PRO A 16 5.241 -2.520 -1.520 1.00 0.00 N ATOM 237 CA PRO A 16 4.753 -1.652 -0.424 1.00 0.00 C ATOM 238 C PRO A 16 4.856 -0.145 -0.829 1.00 0.00 C ATOM 239 O PRO A 16 5.305 0.211 -1.926 1.00 0.00 O ATOM 240 CB PRO A 16 5.602 -2.111 0.775 1.00 0.00 C ATOM 241 CG PRO A 16 6.880 -2.676 0.164 1.00 0.00 C ATOM 242 CD PRO A 16 6.445 -3.293 -1.171 1.00 0.00 C ATOM 0 HA PRO A 16 3.695 -1.741 -0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.820 -1.279 1.445 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.079 -2.865 1.363 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.624 -1.894 0.013 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.331 -3.424 0.816 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.220 -3.197 -1.931 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.227 -4.356 -1.071 1.00 0.00 H new ATOM 250 N CYS A 17 4.410 0.747 0.057 1.00 0.00 N ATOM 251 CA CYS A 17 4.322 2.181 -0.248 1.00 0.00 C ATOM 252 C CYS A 17 5.669 2.915 -0.023 1.00 0.00 C ATOM 253 O CYS A 17 6.624 2.440 0.604 1.00 0.00 O ATOM 254 CB CYS A 17 3.161 2.712 0.539 1.00 0.00 C ATOM 255 SG CYS A 17 1.683 1.812 0.064 1.00 0.00 S ATOM 0 H CYS A 17 4.102 0.502 0.998 1.00 0.00 H new ATOM 0 HA CYS A 17 4.135 2.361 -1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.345 2.599 1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.032 3.778 0.349 1.00 0.00 H new ATOM 260 N CYS A 18 5.686 4.101 -0.625 1.00 0.00 N ATOM 261 CA CYS A 18 6.892 4.965 -0.713 1.00 0.00 C ATOM 262 C CYS A 18 7.229 5.698 0.599 1.00 0.00 C ATOM 263 O CYS A 18 6.443 6.547 1.000 1.00 0.00 O ATOM 264 CB CYS A 18 6.793 6.026 -1.840 1.00 0.00 C ATOM 265 SG CYS A 18 6.842 5.349 -3.506 1.00 0.00 S ATOM 0 H CYS A 18 4.864 4.506 -1.074 1.00 0.00 H new ATOM 0 HA CYS A 18 7.692 4.260 -0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.866 6.585 -1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.611 6.737 -1.726 1.00 0.00 H new ATOM 270 N GLU A 19 8.410 5.473 1.211 1.00 0.00 N ATOM 271 CA GLU A 19 8.830 6.168 2.474 1.00 0.00 C ATOM 272 C GLU A 19 8.634 7.725 2.420 1.00 0.00 C ATOM 273 O GLU A 19 9.046 8.315 1.412 1.00 0.00 O ATOM 274 CB GLU A 19 10.287 5.796 2.851 1.00 0.00 C ATOM 275 CG GLU A 19 10.385 4.423 3.546 1.00 0.00 C ATOM 276 CD GLU A 19 11.824 3.943 3.732 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.487 4.162 4.746 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.284 3.247 2.643 1.00 0.00 O ATOM 0 H GLU A 19 9.103 4.813 0.858 1.00 0.00 H new ATOM 0 HA GLU A 19 8.165 5.809 3.260 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.901 5.788 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.696 6.563 3.509 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.899 4.481 4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.836 3.686 2.959 1.00 0.00 H new ATOM 286 N PRO A 20 8.004 8.424 3.411 1.00 0.00 N ATOM 287 CA PRO A 20 7.543 7.857 4.723 1.00 0.00 C ATOM 288 C PRO A 20 6.263 6.955 4.826 1.00 0.00 C ATOM 289 O PRO A 20 5.880 6.563 5.932 1.00 0.00 O ATOM 290 CB PRO A 20 7.284 9.186 5.476 1.00 0.00 C ATOM 291 CG PRO A 20 6.674 10.105 4.412 1.00 0.00 C ATOM 292 CD PRO A 20 7.511 9.798 3.175 1.00 0.00 C ATOM 0 HA PRO A 20 8.281 7.136 5.075 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.604 9.042 6.316 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.207 9.602 5.880 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.618 9.889 4.249 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.744 11.155 4.697 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.915 9.858 2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.334 10.504 3.064 1.00 0.00 H new ATOM 300 N TYR A 21 5.624 6.623 3.696 1.00 0.00 N ATOM 301 CA TYR A 21 4.343 5.897 3.621 1.00 0.00 C ATOM 302 C TYR A 21 4.495 4.385 3.901 1.00 0.00 C ATOM 303 O TYR A 21 5.599 3.839 4.020 1.00 0.00 O ATOM 304 CB TYR A 21 3.668 6.133 2.222 1.00 0.00 C ATOM 305 CG TYR A 21 3.681 7.529 1.570 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.671 8.684 2.354 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.862 7.637 0.188 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.893 9.931 1.779 1.00 0.00 C ATOM 309 CE2 TYR A 21 4.113 8.883 -0.385 1.00 0.00 C ATOM 310 CZ TYR A 21 4.131 10.029 0.409 1.00 0.00 C ATOM 311 OH TYR A 21 4.375 11.252 -0.158 1.00 0.00 O ATOM 0 H TYR A 21 5.995 6.859 2.776 1.00 0.00 H new ATOM 0 HA TYR A 21 3.702 6.298 4.406 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.138 5.446 1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.625 5.831 2.314 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.489 8.609 3.416 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.807 6.756 -0.435 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.881 10.820 2.392 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.294 8.961 -1.447 1.00 0.00 H new ATOM 0 HH TYR A 21 4.521 11.143 -1.121 1.00 0.00 H new ATOM 321 N THR A 22 3.331 3.725 3.986 1.00 0.00 N ATOM 322 CA THR A 22 3.283 2.260 4.135 1.00 0.00 C ATOM 323 C THR A 22 1.881 1.764 3.691 1.00 0.00 C ATOM 324 O THR A 22 0.817 2.230 4.106 1.00 0.00 O ATOM 325 CB THR A 22 3.579 1.708 5.554 1.00 0.00 C ATOM 326 OG1 THR A 22 4.457 2.525 6.325 1.00 0.00 O ATOM 327 CG2 THR A 22 4.146 0.277 5.572 1.00 0.00 C ATOM 0 H THR A 22 2.417 4.176 3.955 1.00 0.00 H new ATOM 0 HA THR A 22 4.090 1.881 3.508 1.00 0.00 H new ATOM 0 HB THR A 22 2.588 1.709 6.007 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.596 2.116 7.205 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.324 -0.031 6.602 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.432 -0.403 5.108 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.084 0.250 5.018 1.00 0.00 H new ATOM 335 N CYS A 23 1.982 0.696 2.917 1.00 0.00 N ATOM 336 CA CYS A 23 0.854 -0.077 2.380 1.00 0.00 C ATOM 337 C CYS A 23 -0.041 -0.743 3.446 1.00 0.00 C ATOM 338 O CYS A 23 0.364 -1.712 4.100 1.00 0.00 O ATOM 339 CB CYS A 23 1.540 -1.143 1.496 1.00 0.00 C ATOM 340 SG CYS A 23 0.391 -2.337 0.827 1.00 0.00 S ATOM 0 H CYS A 23 2.886 0.321 2.629 1.00 0.00 H new ATOM 0 HA CYS A 23 0.161 0.576 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.060 -0.648 0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.296 -1.664 2.084 1.00 0.00 H new ATOM 345 N THR A 24 -1.269 -0.209 3.588 1.00 0.00 N ATOM 346 CA THR A 24 -2.305 -0.809 4.465 1.00 0.00 C ATOM 347 C THR A 24 -3.237 -1.779 3.644 1.00 0.00 C ATOM 348 O THR A 24 -4.465 -1.662 3.651 1.00 0.00 O ATOM 349 CB THR A 24 -3.018 0.318 5.285 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.734 -0.312 6.344 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.016 1.272 4.594 1.00 0.00 C ATOM 0 H THR A 24 -1.573 0.638 3.108 1.00 0.00 H new ATOM 0 HA THR A 24 -1.859 -1.460 5.217 1.00 0.00 H new ATOM 0 HB THR A 24 -2.188 0.969 5.558 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.192 0.369 6.879 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.405 1.982 5.324 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.509 1.813 3.795 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.840 0.695 4.175 1.00 0.00 H new ATOM 359 N SER A 25 -2.612 -2.770 2.966 1.00 0.00 N ATOM 360 CA SER A 25 -3.274 -3.722 2.058 1.00 0.00 C ATOM 361 C SER A 25 -2.754 -5.182 2.281 1.00 0.00 C ATOM 362 O SER A 25 -1.794 -5.461 3.011 1.00 0.00 O ATOM 363 CB SER A 25 -3.027 -3.292 0.602 1.00 0.00 C ATOM 364 OG SER A 25 -3.755 -4.073 -0.332 1.00 0.00 O ATOM 0 H SER A 25 -1.607 -2.929 3.041 1.00 0.00 H new ATOM 0 HA SER A 25 -4.343 -3.715 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.303 -2.244 0.486 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.962 -3.368 0.381 1.00 0.00 H new ATOM 0 HG SER A 25 -3.781 -3.610 -1.196 1.00 0.00 H new ATOM 370 N ASP A 26 -3.433 -6.110 1.600 1.00 0.00 N ATOM 371 CA ASP A 26 -3.068 -7.543 1.492 1.00 0.00 C ATOM 372 C ASP A 26 -3.219 -7.808 -0.034 1.00 0.00 C ATOM 373 O ASP A 26 -2.247 -8.142 -0.704 1.00 0.00 O ATOM 374 CB ASP A 26 -3.895 -8.432 2.434 1.00 0.00 C ATOM 375 CG ASP A 26 -3.561 -9.924 2.441 1.00 0.00 C ATOM 376 OD1 ASP A 26 -4.220 -10.771 1.839 1.00 0.00 O ATOM 377 OD2 ASP A 26 -2.457 -10.203 3.205 1.00 0.00 O ATOM 0 H ASP A 26 -4.285 -5.885 1.086 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.062 -7.792 1.829 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.778 -8.053 3.449 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.947 -8.320 2.171 1.00 0.00 H new ATOM 383 N TYR A 27 -4.429 -7.591 -0.569 1.00 0.00 N ATOM 384 CA TYR A 27 -4.765 -7.649 -1.988 1.00 0.00 C ATOM 385 C TYR A 27 -5.294 -6.302 -2.570 1.00 0.00 C ATOM 386 O TYR A 27 -4.946 -5.945 -3.698 1.00 0.00 O ATOM 387 CB TYR A 27 -5.794 -8.772 -2.163 1.00 0.00 C ATOM 388 CG TYR A 27 -5.190 -10.183 -2.320 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.536 -10.552 -3.501 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.227 -11.083 -1.249 1.00 0.00 C ATOM 391 CE1 TYR A 27 -3.915 -11.794 -3.602 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.610 -12.328 -1.353 1.00 0.00 C ATOM 393 CZ TYR A 27 -3.962 -12.686 -2.532 1.00 0.00 C ATOM 394 OH TYR A 27 -3.342 -13.904 -2.632 1.00 0.00 O ATOM 0 H TYR A 27 -5.236 -7.359 0.010 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.855 -7.848 -2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.462 -8.772 -1.301 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.404 -8.554 -3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.513 -9.870 -4.338 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.737 -10.811 -0.337 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.397 -12.066 -4.510 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.634 -13.015 -0.520 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.469 -14.405 -1.799 1.00 0.00 H new ATOM 404 N TYR A 28 -6.181 -5.610 -1.832 1.00 0.00 N ATOM 405 CA TYR A 28 -6.881 -4.408 -2.241 1.00 0.00 C ATOM 406 C TYR A 28 -7.006 -3.519 -0.969 1.00 0.00 C ATOM 407 O TYR A 28 -7.822 -3.757 -0.072 1.00 0.00 O ATOM 408 CB TYR A 28 -8.215 -4.831 -2.898 1.00 0.00 C ATOM 409 CG TYR A 28 -9.316 -5.569 -2.096 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.281 -6.962 -1.963 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.375 -4.856 -1.519 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.271 -7.627 -1.245 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.364 -5.522 -0.801 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.312 -6.907 -0.663 1.00 0.00 C ATOM 415 OH TYR A 28 -12.287 -7.563 0.043 1.00 0.00 O ATOM 0 H TYR A 28 -6.432 -5.901 -0.887 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.366 -3.813 -2.995 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.670 -3.926 -3.301 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.962 -5.466 -3.747 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.481 -7.525 -2.420 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.424 -3.783 -1.632 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.232 -8.701 -1.139 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.172 -4.965 -0.351 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.937 -6.914 0.384 1.00 0.00 H new ATOM 425 N GLY A 29 -6.140 -2.509 -0.902 1.00 0.00 N ATOM 426 CA GLY A 29 -6.079 -1.543 0.200 1.00 0.00 C ATOM 427 C GLY A 29 -5.546 -0.230 -0.348 1.00 0.00 C ATOM 428 O GLY A 29 -5.915 0.171 -1.453 1.00 0.00 O ATOM 0 H GLY A 29 -5.445 -2.333 -1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.068 -1.400 0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.432 -1.914 0.995 1.00 0.00 H new ATOM 432 N ASN A 30 -4.730 0.467 0.447 1.00 0.00 N ATOM 433 CA ASN A 30 -4.097 1.736 -0.022 1.00 0.00 C ATOM 434 C ASN A 30 -2.861 2.132 0.832 1.00 0.00 C ATOM 435 O ASN A 30 -2.672 1.682 1.957 1.00 0.00 O ATOM 436 CB ASN A 30 -5.065 2.974 -0.088 1.00 0.00 C ATOM 437 CG ASN A 30 -6.345 2.956 -0.946 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.314 3.212 -2.150 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.490 2.660 -0.350 1.00 0.00 N ATOM 0 H ASN A 30 -4.486 0.196 1.400 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.795 1.497 -1.042 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.374 3.189 0.935 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.470 3.822 -0.426 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.356 2.643 -0.889 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.506 2.449 0.648 1.00 0.00 H new ATOM 446 N CYS A 31 -2.029 3.027 0.282 1.00 0.00 N ATOM 447 CA CYS A 31 -0.872 3.626 0.978 1.00 0.00 C ATOM 448 C CYS A 31 -1.292 4.712 1.993 1.00 0.00 C ATOM 449 O CYS A 31 -2.108 5.594 1.704 1.00 0.00 O ATOM 450 CB CYS A 31 0.045 4.250 -0.068 1.00 0.00 C ATOM 451 SG CYS A 31 0.660 2.977 -1.138 1.00 0.00 S ATOM 0 H CYS A 31 -2.139 3.363 -0.675 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.366 2.838 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.499 4.997 -0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.874 4.765 0.418 1.00 0.00 H new ATOM 456 N SER A 32 -0.698 4.619 3.187 1.00 0.00 N ATOM 457 CA SER A 32 -0.872 5.616 4.256 1.00 0.00 C ATOM 458 C SER A 32 0.356 5.532 5.187 1.00 0.00 C ATOM 459 O SER A 32 1.263 6.360 5.169 1.00 0.00 O ATOM 460 CB SER A 32 -2.214 5.461 4.983 1.00 0.00 C ATOM 461 OG SER A 32 -2.430 6.528 5.897 1.00 0.00 O ATOM 462 OXT SER A 32 0.337 4.436 6.016 1.00 0.00 O ATOM 0 H SER A 32 -0.080 3.849 3.443 1.00 0.00 H new ATOM 0 HA SER A 32 -0.919 6.619 3.833 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.024 5.433 4.254 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.233 4.511 5.518 1.00 0.00 H new ATOM 0 HG SER A 32 -3.134 7.117 5.552 1.00 0.00 H new TER 469 SER A 32