USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot -39:sc= 0.682 USER MOD Set 1.2: A 22 SER OG : rot 67:sc= 0.643 USER MOD Set 1.3: A 27 LYS NZ :NH3+ -159:sc= 1.9 (180deg=-0.226) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.169 (180deg=-0.169) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.503 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -84:sc= -0.863! USER MOD Single : A 17 GLN : amide:sc= -1.79 K(o=-1.8,f=-0.12) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=0.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.191 6.504 5.282 1.00 0.00 N ATOM 2 CA GLY A 1 2.527 7.577 4.563 1.00 0.00 C ATOM 3 C GLY A 1 3.074 7.802 3.161 1.00 0.00 C ATOM 4 O GLY A 1 2.752 8.803 2.526 1.00 0.00 O ATOM 0 H2 GLY A 1 2.769 6.406 6.227 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.462 7.354 4.497 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.624 8.500 5.134 1.00 0.00 H new ATOM 8 N LEU A 2 3.885 6.874 2.670 1.00 0.00 N ATOM 9 CA LEU A 2 4.456 6.993 1.334 1.00 0.00 C ATOM 10 C LEU A 2 4.096 5.775 0.494 1.00 0.00 C ATOM 11 O LEU A 2 4.415 4.645 0.859 1.00 0.00 O ATOM 12 CB LEU A 2 5.979 7.133 1.416 1.00 0.00 C ATOM 13 CG LEU A 2 6.485 8.363 2.173 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.000 8.321 2.299 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.045 9.639 1.471 1.00 0.00 C ATOM 0 H LEU A 2 4.162 6.032 3.175 1.00 0.00 H new ATOM 0 HA LEU A 2 4.043 7.884 0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.384 6.241 1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.379 7.161 0.403 1.00 0.00 H new ATOM 0 HG LEU A 2 6.054 8.355 3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.345 9.202 2.840 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.295 7.423 2.842 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.448 8.307 1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.414 10.504 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.449 9.655 0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.956 9.673 1.427 1.00 0.00 H new ATOM 27 N PRO A 3 3.419 5.986 -0.644 1.00 0.00 N ATOM 28 CA PRO A 3 3.004 4.898 -1.542 1.00 0.00 C ATOM 29 C PRO A 3 4.172 4.294 -2.326 1.00 0.00 C ATOM 30 O PRO A 3 4.097 4.120 -3.540 1.00 0.00 O ATOM 31 CB PRO A 3 2.019 5.587 -2.487 1.00 0.00 C ATOM 32 CG PRO A 3 2.454 7.011 -2.516 1.00 0.00 C ATOM 33 CD PRO A 3 2.997 7.307 -1.145 1.00 0.00 C ATOM 0 HA PRO A 3 2.580 4.057 -0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.049 5.144 -3.482 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.994 5.493 -2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.215 7.171 -3.280 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.619 7.669 -2.755 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.833 8.005 -1.187 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.239 7.756 -0.502 1.00 0.00 H new ATOM 41 N VAL A 4 5.250 3.974 -1.626 1.00 0.00 N ATOM 42 CA VAL A 4 6.426 3.395 -2.259 1.00 0.00 C ATOM 43 C VAL A 4 6.534 1.900 -1.987 1.00 0.00 C ATOM 44 O VAL A 4 7.623 1.361 -1.795 1.00 0.00 O ATOM 45 CB VAL A 4 7.720 4.086 -1.797 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.837 5.471 -2.412 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.787 4.169 -0.278 1.00 0.00 C ATOM 0 H VAL A 4 5.335 4.106 -0.618 1.00 0.00 H new ATOM 0 HA VAL A 4 6.304 3.553 -3.331 1.00 0.00 H new ATOM 0 HB VAL A 4 8.561 3.483 -2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.759 5.943 -2.073 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.851 5.387 -3.499 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.985 6.078 -2.106 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.713 4.662 0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.936 4.740 0.093 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.760 3.164 0.143 1.00 0.00 H new ATOM 57 N CYS A 5 5.397 1.236 -1.986 1.00 0.00 N ATOM 58 CA CYS A 5 5.355 -0.201 -1.761 1.00 0.00 C ATOM 59 C CYS A 5 5.338 -0.920 -3.101 1.00 0.00 C ATOM 60 O CYS A 5 5.887 -2.008 -3.245 1.00 0.00 O ATOM 61 CB CYS A 5 4.130 -0.584 -0.931 1.00 0.00 C ATOM 62 SG CYS A 5 3.908 0.443 0.558 1.00 0.00 S ATOM 0 H CYS A 5 4.485 1.666 -2.139 1.00 0.00 H new ATOM 0 HA CYS A 5 6.242 -0.500 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.239 -0.503 -1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.216 -1.629 -0.632 1.00 0.00 H new ATOM 67 N GLY A 6 4.710 -0.284 -4.084 1.00 0.00 N ATOM 68 CA GLY A 6 4.634 -0.854 -5.414 1.00 0.00 C ATOM 69 C GLY A 6 3.366 -1.650 -5.640 1.00 0.00 C ATOM 70 O GLY A 6 2.966 -1.875 -6.781 1.00 0.00 O ATOM 0 H GLY A 6 4.250 0.621 -3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.691 -0.053 -6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.497 -1.500 -5.577 1.00 0.00 H new ATOM 74 N GLU A 7 2.739 -2.085 -4.559 1.00 0.00 N ATOM 75 CA GLU A 7 1.519 -2.876 -4.665 1.00 0.00 C ATOM 76 C GLU A 7 0.285 -1.998 -4.704 1.00 0.00 C ATOM 77 O GLU A 7 0.164 -1.022 -3.955 1.00 0.00 O ATOM 78 CB GLU A 7 1.372 -3.838 -3.491 1.00 0.00 C ATOM 79 CG GLU A 7 2.668 -4.499 -3.063 1.00 0.00 C ATOM 80 CD GLU A 7 2.475 -5.399 -1.866 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.071 -4.890 -0.796 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.719 -6.610 -1.985 1.00 0.00 O ATOM 0 H GLU A 7 3.050 -1.907 -3.604 1.00 0.00 H new ATOM 0 HA GLU A 7 1.603 -3.436 -5.596 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.956 -3.296 -2.642 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.653 -4.613 -3.758 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.070 -5.080 -3.893 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.405 -3.732 -2.825 1.00 0.00 H new ATOM 89 N THR A 8 -0.648 -2.393 -5.544 1.00 0.00 N ATOM 90 CA THR A 8 -1.912 -1.711 -5.666 1.00 0.00 C ATOM 91 C THR A 8 -2.937 -2.458 -4.829 1.00 0.00 C ATOM 92 O THR A 8 -2.841 -3.674 -4.666 1.00 0.00 O ATOM 93 CB THR A 8 -2.377 -1.633 -7.129 1.00 0.00 C ATOM 94 OG1 THR A 8 -2.177 -2.898 -7.775 1.00 0.00 O ATOM 95 CG2 THR A 8 -1.625 -0.546 -7.882 1.00 0.00 C ATOM 0 H THR A 8 -0.548 -3.199 -6.162 1.00 0.00 H new ATOM 0 HA THR A 8 -1.800 -0.686 -5.311 1.00 0.00 H new ATOM 0 HB THR A 8 -3.439 -1.386 -7.136 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.477 -2.841 -8.706 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.973 -0.512 -8.915 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.806 0.418 -7.406 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.557 -0.764 -7.866 1.00 0.00 H new ATOM 103 N CYS A 9 -3.899 -1.752 -4.274 1.00 0.00 N ATOM 104 CA CYS A 9 -4.887 -2.405 -3.444 1.00 0.00 C ATOM 105 C CYS A 9 -6.255 -1.763 -3.608 1.00 0.00 C ATOM 106 O CYS A 9 -6.417 -0.551 -3.492 1.00 0.00 O ATOM 107 CB CYS A 9 -4.436 -2.373 -1.975 1.00 0.00 C ATOM 108 SG CYS A 9 -4.610 -0.751 -1.160 1.00 0.00 S ATOM 0 H CYS A 9 -4.017 -0.744 -4.379 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.976 -3.444 -3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.013 -3.109 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.392 -2.680 -1.923 1.00 0.00 H new ATOM 113 N THR A 10 -7.238 -2.600 -3.885 1.00 0.00 N ATOM 114 CA THR A 10 -8.603 -2.147 -4.060 1.00 0.00 C ATOM 115 C THR A 10 -9.494 -2.844 -3.043 1.00 0.00 C ATOM 116 O THR A 10 -10.468 -2.275 -2.559 1.00 0.00 O ATOM 117 CB THR A 10 -9.118 -2.397 -5.498 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.459 -1.909 -5.638 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.070 -3.876 -5.862 1.00 0.00 C ATOM 0 H THR A 10 -7.113 -3.606 -3.994 1.00 0.00 H new ATOM 0 HA THR A 10 -8.630 -1.069 -3.899 1.00 0.00 H new ATOM 0 HB THR A 10 -8.461 -1.858 -6.180 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.773 -2.072 -6.552 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.439 -4.013 -6.878 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.042 -4.233 -5.798 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.694 -4.441 -5.170 1.00 0.00 H new ATOM 127 N LEU A 11 -9.132 -4.081 -2.718 1.00 0.00 N ATOM 128 CA LEU A 11 -9.873 -4.869 -1.744 1.00 0.00 C ATOM 129 C LEU A 11 -9.457 -4.479 -0.330 1.00 0.00 C ATOM 130 O LEU A 11 -10.286 -4.340 0.564 1.00 0.00 O ATOM 131 CB LEU A 11 -9.626 -6.363 -1.976 1.00 0.00 C ATOM 132 CG LEU A 11 -10.388 -7.307 -1.041 1.00 0.00 C ATOM 133 CD1 LEU A 11 -11.888 -7.184 -1.259 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.932 -8.743 -1.248 1.00 0.00 C ATOM 0 H LEU A 11 -8.325 -4.560 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.938 -4.668 -1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.894 -6.603 -3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.559 -6.558 -1.871 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.169 -7.021 -0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.410 -7.863 -0.585 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.202 -6.160 -1.058 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.128 -7.441 -2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.483 -9.400 -0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.120 -9.039 -2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.865 -8.820 -1.037 1.00 0.00 H new ATOM 146 N GLY A 12 -8.154 -4.319 -0.146 1.00 0.00 N ATOM 147 CA GLY A 12 -7.616 -3.962 1.151 1.00 0.00 C ATOM 148 C GLY A 12 -6.534 -4.927 1.577 1.00 0.00 C ATOM 149 O GLY A 12 -6.536 -5.427 2.698 1.00 0.00 O ATOM 0 H GLY A 12 -7.454 -4.431 -0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.211 -2.951 1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.416 -3.958 1.891 1.00 0.00 H new ATOM 153 N THR A 13 -5.617 -5.205 0.664 1.00 0.00 N ATOM 154 CA THR A 13 -4.533 -6.136 0.925 1.00 0.00 C ATOM 155 C THR A 13 -3.179 -5.524 0.589 1.00 0.00 C ATOM 156 O THR A 13 -3.039 -4.846 -0.428 1.00 0.00 O ATOM 157 CB THR A 13 -4.723 -7.424 0.103 1.00 0.00 C ATOM 158 OG1 THR A 13 -5.100 -7.088 -1.242 1.00 0.00 O ATOM 159 CG2 THR A 13 -5.785 -8.319 0.725 1.00 0.00 C ATOM 0 H THR A 13 -5.603 -4.796 -0.270 1.00 0.00 H new ATOM 0 HA THR A 13 -4.555 -6.371 1.989 1.00 0.00 H new ATOM 0 HB THR A 13 -3.779 -7.968 0.096 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.219 -7.909 -1.763 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.898 -9.221 0.124 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.484 -8.592 1.736 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.735 -7.785 0.761 1.00 0.00 H new ATOM 167 N CYS A 14 -2.195 -5.786 1.437 1.00 0.00 N ATOM 168 CA CYS A 14 -0.843 -5.292 1.245 1.00 0.00 C ATOM 169 C CYS A 14 0.134 -6.312 1.805 1.00 0.00 C ATOM 170 O CYS A 14 0.020 -6.720 2.961 1.00 0.00 O ATOM 171 CB CYS A 14 -0.637 -3.947 1.952 1.00 0.00 C ATOM 172 SG CYS A 14 -1.751 -2.614 1.397 1.00 0.00 S ATOM 0 H CYS A 14 -2.314 -6.349 2.279 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.673 -5.143 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.772 -4.091 3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.394 -3.627 1.801 1.00 0.00 H new ATOM 177 N TYR A 15 1.075 -6.727 0.983 1.00 0.00 N ATOM 178 CA TYR A 15 2.071 -7.705 1.389 1.00 0.00 C ATOM 179 C TYR A 15 3.343 -7.004 1.845 1.00 0.00 C ATOM 180 O TYR A 15 4.162 -7.583 2.562 1.00 0.00 O ATOM 181 CB TYR A 15 2.391 -8.679 0.246 1.00 0.00 C ATOM 182 CG TYR A 15 1.213 -9.515 -0.216 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.104 -8.931 -0.821 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.217 -10.897 -0.055 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.963 -9.697 -1.247 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.153 -11.668 -0.481 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.934 -11.064 -1.076 1.00 0.00 C ATOM 188 OH TYR A 15 -1.996 -11.829 -1.500 1.00 0.00 O ATOM 0 H TYR A 15 1.174 -6.401 0.022 1.00 0.00 H new ATOM 0 HA TYR A 15 1.659 -8.278 2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.772 -8.111 -0.603 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.190 -9.347 0.568 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.077 -7.860 -0.960 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.066 -11.375 0.411 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.817 -9.227 -1.712 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.173 -12.740 -0.348 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.817 -12.773 -1.307 1.00 0.00 H new ATOM 198 N THR A 16 3.507 -5.756 1.420 1.00 0.00 N ATOM 199 CA THR A 16 4.678 -4.982 1.779 1.00 0.00 C ATOM 200 C THR A 16 4.700 -4.646 3.270 1.00 0.00 C ATOM 201 O THR A 16 3.665 -4.627 3.940 1.00 0.00 O ATOM 202 CB THR A 16 4.787 -3.709 0.944 1.00 0.00 C ATOM 203 OG1 THR A 16 3.479 -3.230 0.602 1.00 0.00 O ATOM 204 CG2 THR A 16 5.592 -3.960 -0.322 1.00 0.00 C ATOM 0 H THR A 16 2.840 -5.263 0.826 1.00 0.00 H new ATOM 0 HA THR A 16 5.545 -5.606 1.562 1.00 0.00 H new ATOM 0 HB THR A 16 5.302 -2.954 1.538 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.155 -3.703 -0.193 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.656 -3.039 -0.901 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.595 -4.292 -0.055 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.102 -4.730 -0.918 1.00 0.00 H new ATOM 212 N GLN A 17 5.895 -4.408 3.788 1.00 0.00 N ATOM 213 CA GLN A 17 6.075 -4.112 5.207 1.00 0.00 C ATOM 214 C GLN A 17 5.771 -2.657 5.541 1.00 0.00 C ATOM 215 O GLN A 17 6.250 -1.736 4.878 1.00 0.00 O ATOM 216 CB GLN A 17 7.497 -4.463 5.649 1.00 0.00 C ATOM 217 CG GLN A 17 7.742 -4.279 7.140 1.00 0.00 C ATOM 218 CD GLN A 17 6.951 -5.246 8.009 1.00 0.00 C ATOM 219 OE1 GLN A 17 6.888 -5.087 9.224 1.00 0.00 O ATOM 220 NE2 GLN A 17 6.354 -6.262 7.400 1.00 0.00 N ATOM 0 H GLN A 17 6.760 -4.413 3.247 1.00 0.00 H new ATOM 0 HA GLN A 17 5.360 -4.728 5.753 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.705 -5.499 5.382 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.203 -3.843 5.096 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.805 -4.406 7.344 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.484 -3.257 7.419 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.427 -6.364 6.388 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.822 -6.941 7.944 1.00 0.00 H new ATOM 229 N GLY A 18 4.980 -2.479 6.594 1.00 0.00 N ATOM 230 CA GLY A 18 4.598 -1.154 7.060 1.00 0.00 C ATOM 231 C GLY A 18 3.750 -0.408 6.052 1.00 0.00 C ATOM 232 O GLY A 18 3.613 0.813 6.120 1.00 0.00 O ATOM 0 H GLY A 18 4.589 -3.244 7.144 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.047 -1.246 7.996 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.496 -0.575 7.274 1.00 0.00 H new ATOM 236 N CYS A 19 3.190 -1.151 5.115 1.00 0.00 N ATOM 237 CA CYS A 19 2.359 -0.584 4.074 1.00 0.00 C ATOM 238 C CYS A 19 0.883 -0.708 4.422 1.00 0.00 C ATOM 239 O CYS A 19 0.423 -1.755 4.877 1.00 0.00 O ATOM 240 CB CYS A 19 2.680 -1.272 2.750 1.00 0.00 C ATOM 241 SG CYS A 19 4.319 -0.818 2.093 1.00 0.00 S ATOM 0 H CYS A 19 3.300 -2.163 5.056 1.00 0.00 H new ATOM 0 HA CYS A 19 2.573 0.481 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.636 -2.352 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.916 -1.013 2.017 1.00 0.00 H new ATOM 246 N THR A 20 0.149 0.370 4.209 1.00 0.00 N ATOM 247 CA THR A 20 -1.274 0.401 4.494 1.00 0.00 C ATOM 248 C THR A 20 -2.056 0.617 3.214 1.00 0.00 C ATOM 249 O THR A 20 -1.662 1.426 2.370 1.00 0.00 O ATOM 250 CB THR A 20 -1.629 1.512 5.501 1.00 0.00 C ATOM 251 OG1 THR A 20 -1.069 2.768 5.076 1.00 0.00 O ATOM 252 CG2 THR A 20 -1.117 1.170 6.893 1.00 0.00 C ATOM 0 H THR A 20 0.520 1.244 3.836 1.00 0.00 H new ATOM 0 HA THR A 20 -1.541 -0.559 4.936 1.00 0.00 H new ATOM 0 HB THR A 20 -2.715 1.595 5.540 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.178 2.617 4.696 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.381 1.970 7.584 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.570 0.237 7.228 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.033 1.058 6.865 1.00 0.00 H new ATOM 260 N CYS A 21 -3.151 -0.107 3.061 1.00 0.00 N ATOM 261 CA CYS A 21 -3.966 0.012 1.865 1.00 0.00 C ATOM 262 C CYS A 21 -4.589 1.396 1.769 1.00 0.00 C ATOM 263 O CYS A 21 -5.305 1.838 2.667 1.00 0.00 O ATOM 264 CB CYS A 21 -5.056 -1.061 1.830 1.00 0.00 C ATOM 265 SG CYS A 21 -6.012 -1.077 0.276 1.00 0.00 S ATOM 0 H CYS A 21 -3.495 -0.780 3.746 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.312 -0.136 1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.597 -2.039 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.738 -0.902 2.665 1.00 0.00 H new ATOM 270 N SER A 22 -4.301 2.067 0.672 1.00 0.00 N ATOM 271 CA SER A 22 -4.812 3.395 0.411 1.00 0.00 C ATOM 272 C SER A 22 -5.271 3.445 -1.033 1.00 0.00 C ATOM 273 O SER A 22 -4.523 3.882 -1.905 1.00 0.00 O ATOM 274 CB SER A 22 -3.721 4.429 0.668 1.00 0.00 C ATOM 275 OG SER A 22 -3.036 4.131 1.874 1.00 0.00 O ATOM 0 H SER A 22 -3.701 1.702 -0.068 1.00 0.00 H new ATOM 0 HA SER A 22 -5.649 3.621 1.071 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.018 4.440 -0.165 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.161 5.425 0.728 1.00 0.00 H new ATOM 0 HG SER A 22 -2.541 3.291 1.770 1.00 0.00 H new ATOM 281 N TRP A 23 -6.481 2.932 -1.260 1.00 0.00 N ATOM 282 CA TRP A 23 -7.084 2.833 -2.590 1.00 0.00 C ATOM 283 C TRP A 23 -6.604 3.928 -3.541 1.00 0.00 C ATOM 284 O TRP A 23 -6.766 5.120 -3.274 1.00 0.00 O ATOM 285 CB TRP A 23 -8.609 2.892 -2.477 1.00 0.00 C ATOM 286 CG TRP A 23 -9.314 2.355 -3.686 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.355 1.055 -4.093 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.062 3.102 -4.653 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.093 0.943 -5.245 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.536 2.186 -5.609 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.382 4.455 -4.800 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.311 2.576 -6.696 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.152 4.842 -5.882 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.609 3.907 -6.817 1.00 0.00 C ATOM 0 H TRP A 23 -7.077 2.569 -0.516 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.770 1.877 -3.008 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.924 2.326 -1.600 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.915 3.926 -2.316 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.876 0.232 -3.583 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.281 0.075 -5.748 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.035 5.184 -4.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.665 1.855 -7.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.405 5.884 -6.007 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.209 4.242 -7.651 1.00 0.00 H new ATOM 305 N PRO A 24 -5.986 3.521 -4.658 1.00 0.00 N ATOM 306 CA PRO A 24 -5.778 2.126 -5.007 1.00 0.00 C ATOM 307 C PRO A 24 -4.334 1.624 -4.813 1.00 0.00 C ATOM 308 O PRO A 24 -3.853 0.826 -5.617 1.00 0.00 O ATOM 309 CB PRO A 24 -6.113 2.168 -6.497 1.00 0.00 C ATOM 310 CG PRO A 24 -5.684 3.540 -6.955 1.00 0.00 C ATOM 311 CD PRO A 24 -5.457 4.380 -5.713 1.00 0.00 C ATOM 0 HA PRO A 24 -6.365 1.450 -4.385 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.584 1.386 -7.043 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.178 2.010 -6.667 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.772 3.479 -7.549 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.448 3.990 -7.589 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.402 4.607 -5.562 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.984 5.333 -5.764 1.00 0.00 H new ATOM 319 N ILE A 25 -3.634 2.072 -3.771 1.00 0.00 N ATOM 320 CA ILE A 25 -2.250 1.626 -3.559 1.00 0.00 C ATOM 321 C ILE A 25 -1.842 1.610 -2.088 1.00 0.00 C ATOM 322 O ILE A 25 -2.322 2.394 -1.277 1.00 0.00 O ATOM 323 CB ILE A 25 -1.252 2.488 -4.373 1.00 0.00 C ATOM 324 CG1 ILE A 25 0.201 2.226 -3.952 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.588 3.969 -4.248 1.00 0.00 C ATOM 326 CD1 ILE A 25 1.224 2.910 -4.833 1.00 0.00 C ATOM 0 H ILE A 25 -3.988 2.727 -3.074 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.213 0.597 -3.915 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.349 2.197 -5.419 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.338 2.562 -2.924 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.385 1.152 -3.964 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.874 4.554 -4.828 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.595 4.147 -4.626 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.536 4.267 -3.201 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.227 2.678 -4.474 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.115 2.557 -5.858 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.068 3.988 -4.802 1.00 0.00 H new ATOM 338 N CYS A 26 -0.937 0.705 -1.767 1.00 0.00 N ATOM 339 CA CYS A 26 -0.426 0.567 -0.409 1.00 0.00 C ATOM 340 C CYS A 26 0.656 1.614 -0.132 1.00 0.00 C ATOM 341 O CYS A 26 1.524 1.859 -0.974 1.00 0.00 O ATOM 342 CB CYS A 26 0.133 -0.839 -0.194 1.00 0.00 C ATOM 343 SG CYS A 26 -1.085 -2.165 -0.469 1.00 0.00 S ATOM 0 H CYS A 26 -0.535 0.046 -2.434 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.249 0.728 0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.978 -0.990 -0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.516 -0.916 0.824 1.00 0.00 H new ATOM 348 N LYS A 27 0.600 2.234 1.043 1.00 0.00 N ATOM 349 CA LYS A 27 1.575 3.254 1.416 1.00 0.00 C ATOM 350 C LYS A 27 2.251 2.914 2.745 1.00 0.00 C ATOM 351 O LYS A 27 1.586 2.621 3.742 1.00 0.00 O ATOM 352 CB LYS A 27 0.902 4.633 1.508 1.00 0.00 C ATOM 353 CG LYS A 27 -0.039 4.782 2.692 1.00 0.00 C ATOM 354 CD LYS A 27 -0.670 6.162 2.751 1.00 0.00 C ATOM 355 CE LYS A 27 -1.481 6.342 4.026 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.467 5.243 4.219 1.00 0.00 N ATOM 0 H LYS A 27 -0.109 2.048 1.752 1.00 0.00 H new ATOM 0 HA LYS A 27 2.340 3.282 0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.674 5.400 1.572 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.345 4.817 0.589 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.823 4.028 2.628 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.509 4.595 3.616 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.109 6.923 2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.314 6.308 1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.807 6.379 4.882 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.005 7.297 3.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.218 5.560 4.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.884 4.986 3.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.988 4.414 4.626 1.00 0.00 H new ATOM 370 N ARG A 28 3.571 2.980 2.756 1.00 0.00 N ATOM 371 CA ARG A 28 4.348 2.712 3.953 1.00 0.00 C ATOM 372 C ARG A 28 4.845 4.019 4.533 1.00 0.00 C ATOM 373 O ARG A 28 5.423 4.838 3.823 1.00 0.00 O ATOM 374 CB ARG A 28 5.523 1.778 3.654 1.00 0.00 C ATOM 375 CG ARG A 28 6.421 2.249 2.521 1.00 0.00 C ATOM 376 CD ARG A 28 7.415 1.175 2.109 1.00 0.00 C ATOM 377 NE ARG A 28 8.229 0.708 3.233 1.00 0.00 N ATOM 378 CZ ARG A 28 9.229 -0.164 3.116 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.560 -0.643 1.920 1.00 0.00 N ATOM 380 NH2 ARG A 28 9.904 -0.554 4.194 1.00 0.00 N ATOM 0 H ARG A 28 4.132 3.220 1.939 1.00 0.00 H new ATOM 0 HA ARG A 28 3.708 2.212 4.680 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.124 1.668 4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.134 0.790 3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.809 2.527 1.663 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.960 3.144 2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.876 0.331 1.679 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.068 1.568 1.329 1.00 0.00 H new ATOM 0 HE ARG A 28 8.017 1.073 4.162 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.048 -0.343 1.091 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.326 -1.311 1.832 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.656 -0.185 5.112 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.669 -1.222 4.102 1.00 0.00 H new ATOM 394 N ASN A 29 4.587 4.213 5.818 1.00 0.00 N ATOM 395 CA ASN A 29 4.978 5.439 6.522 1.00 0.00 C ATOM 396 C ASN A 29 4.409 6.662 5.794 1.00 0.00 C ATOM 397 O ASN A 29 5.047 7.705 5.692 1.00 0.00 O ATOM 398 CB ASN A 29 6.506 5.540 6.639 1.00 0.00 C ATOM 399 CG ASN A 29 6.954 6.337 7.855 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.580 7.491 8.039 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.767 5.718 8.700 1.00 0.00 N ATOM 0 H ASN A 29 4.104 3.533 6.405 1.00 0.00 H new ATOM 0 HA ASN A 29 4.568 5.407 7.531 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.929 4.537 6.692 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.905 6.006 5.738 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.101 6.202 9.533 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.058 4.758 8.517 1.00 0.00 H new TER 408 ASN A 29