USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -68:sc= 0.144 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 26 TYR OH : rot -62:sc= 0.995 USER MOD Single : A 27 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.102 2.936 -3.333 1.00 0.00 N ATOM 2 CA CYS A 1 4.558 1.575 -3.557 1.00 0.00 C ATOM 3 C CYS A 1 3.733 0.894 -4.639 1.00 0.00 C ATOM 4 O CYS A 1 2.681 1.394 -5.039 1.00 0.00 O ATOM 5 CB CYS A 1 4.510 0.776 -2.266 1.00 0.00 C ATOM 6 SG CYS A 1 5.984 0.981 -1.204 1.00 0.00 S ATOM 0 H3 CYS A 1 4.681 3.378 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 1 5.592 1.618 -3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.625 1.071 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.395 -0.280 -2.509 1.00 0.00 H new ATOM 11 N ALA A 2 4.213 -0.249 -5.117 1.00 0.00 N ATOM 12 CA ALA A 2 3.522 -0.984 -6.163 1.00 0.00 C ATOM 13 C ALA A 2 2.627 -2.063 -5.578 1.00 0.00 C ATOM 14 O ALA A 2 2.568 -3.182 -6.084 1.00 0.00 O ATOM 15 CB ALA A 2 4.525 -1.585 -7.139 1.00 0.00 C ATOM 0 H ALA A 2 5.078 -0.684 -4.795 1.00 0.00 H new ATOM 0 HA ALA A 2 2.886 -0.284 -6.705 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.993 -2.133 -7.917 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.113 -0.788 -7.594 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.189 -2.266 -6.606 1.00 0.00 H new ATOM 21 N GLU A 3 1.925 -1.711 -4.517 1.00 0.00 N ATOM 22 CA GLU A 3 1.019 -2.631 -3.856 1.00 0.00 C ATOM 23 C GLU A 3 -0.189 -1.883 -3.325 1.00 0.00 C ATOM 24 O GLU A 3 -0.065 -0.791 -2.765 1.00 0.00 O ATOM 25 CB GLU A 3 1.713 -3.367 -2.702 1.00 0.00 C ATOM 26 CG GLU A 3 2.587 -4.533 -3.141 1.00 0.00 C ATOM 27 CD GLU A 3 3.149 -5.323 -1.968 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.123 -4.815 -0.828 1.00 0.00 O ATOM 29 OE2 GLU A 3 3.652 -6.438 -2.182 1.00 0.00 O ATOM 0 H GLU A 3 1.966 -0.785 -4.091 1.00 0.00 H new ATOM 0 HA GLU A 3 0.700 -3.369 -4.592 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.327 -2.656 -2.149 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.954 -3.736 -2.013 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.003 -5.200 -3.776 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.411 -4.156 -3.747 1.00 0.00 H new ATOM 36 N SER A 4 -1.349 -2.481 -3.489 1.00 0.00 N ATOM 37 CA SER A 4 -2.580 -1.901 -3.007 1.00 0.00 C ATOM 38 C SER A 4 -3.143 -2.792 -1.917 1.00 0.00 C ATOM 39 O SER A 4 -3.275 -4.001 -2.098 1.00 0.00 O ATOM 40 CB SER A 4 -3.572 -1.727 -4.154 1.00 0.00 C ATOM 41 OG SER A 4 -3.475 -2.796 -5.081 1.00 0.00 O ATOM 0 H SER A 4 -1.464 -3.379 -3.958 1.00 0.00 H new ATOM 0 HA SER A 4 -2.389 -0.911 -2.593 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.586 -1.677 -3.757 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.382 -0.782 -4.663 1.00 0.00 H new ATOM 0 HG SER A 4 -4.122 -2.661 -5.805 1.00 0.00 H new ATOM 47 N CYS A 5 -3.449 -2.204 -0.779 1.00 0.00 N ATOM 48 CA CYS A 5 -3.963 -2.972 0.343 1.00 0.00 C ATOM 49 C CYS A 5 -5.479 -3.090 0.301 1.00 0.00 C ATOM 50 O CYS A 5 -6.090 -3.584 1.249 1.00 0.00 O ATOM 51 CB CYS A 5 -3.495 -2.362 1.664 1.00 0.00 C ATOM 52 SG CYS A 5 -3.750 -0.564 1.798 1.00 0.00 S ATOM 0 H CYS A 5 -3.353 -1.204 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.562 -3.983 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.021 -2.853 2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.434 -2.576 1.793 1.00 0.00 H new ATOM 57 N VAL A 6 -6.053 -2.641 -0.819 1.00 0.00 N ATOM 58 CA VAL A 6 -7.502 -2.655 -1.071 1.00 0.00 C ATOM 59 C VAL A 6 -8.221 -3.816 -0.382 1.00 0.00 C ATOM 60 O VAL A 6 -9.224 -3.607 0.303 1.00 0.00 O ATOM 61 CB VAL A 6 -7.796 -2.717 -2.588 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.290 -2.628 -2.860 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.058 -1.611 -3.325 1.00 0.00 C ATOM 0 H VAL A 6 -5.516 -2.250 -1.592 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.884 -1.726 -0.648 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.439 -3.678 -2.957 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.468 -2.674 -3.934 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.799 -3.459 -2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.676 -1.687 -2.469 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.279 -1.673 -4.391 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.380 -0.642 -2.944 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.985 -1.724 -3.170 1.00 0.00 H new ATOM 73 N TYR A 7 -7.708 -5.027 -0.559 1.00 0.00 N ATOM 74 CA TYR A 7 -8.309 -6.206 0.054 1.00 0.00 C ATOM 75 C TYR A 7 -7.263 -7.084 0.731 1.00 0.00 C ATOM 76 O TYR A 7 -7.583 -8.167 1.216 1.00 0.00 O ATOM 77 CB TYR A 7 -9.041 -7.040 -0.997 1.00 0.00 C ATOM 78 CG TYR A 7 -10.497 -6.672 -1.192 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.868 -5.394 -1.580 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.502 -7.609 -0.981 1.00 0.00 C ATOM 81 CE1 TYR A 7 -12.195 -5.054 -1.754 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.834 -7.278 -1.153 1.00 0.00 C ATOM 83 CZ TYR A 7 -13.174 -5.999 -1.540 1.00 0.00 C ATOM 84 OH TYR A 7 -14.496 -5.660 -1.711 1.00 0.00 O ATOM 0 H TYR A 7 -6.879 -5.219 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 7 -9.012 -5.850 0.807 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.523 -6.936 -1.950 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.980 -8.091 -0.715 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.104 -4.650 -1.750 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.239 -8.612 -0.678 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.464 -4.053 -2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.603 -8.017 -0.985 1.00 0.00 H new ATOM 0 HH TYR A 7 -15.060 -6.439 -1.522 1.00 0.00 H new ATOM 94 N ILE A 8 -6.019 -6.622 0.753 1.00 0.00 N ATOM 95 CA ILE A 8 -4.923 -7.389 1.361 1.00 0.00 C ATOM 96 C ILE A 8 -3.799 -6.478 1.828 1.00 0.00 C ATOM 97 O ILE A 8 -3.420 -5.548 1.129 1.00 0.00 O ATOM 98 CB ILE A 8 -4.313 -8.431 0.384 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.140 -7.825 -1.015 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.154 -9.701 0.331 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.464 -8.753 -2.003 1.00 0.00 C ATOM 0 H ILE A 8 -5.738 -5.724 0.360 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.368 -7.908 2.209 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.328 -8.706 0.760 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.119 -7.546 -1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.556 -6.908 -0.934 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.700 -10.410 -0.362 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.204 -10.146 1.325 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.161 -9.457 -0.008 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.377 -8.255 -2.969 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.470 -9.012 -1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.058 -9.660 -2.115 1.00 0.00 H new ATOM 113 N PRO A 9 -3.243 -6.739 3.019 1.00 0.00 N ATOM 114 CA PRO A 9 -2.147 -5.940 3.575 1.00 0.00 C ATOM 115 C PRO A 9 -0.887 -5.976 2.711 1.00 0.00 C ATOM 116 O PRO A 9 -0.621 -6.961 2.020 1.00 0.00 O ATOM 117 CB PRO A 9 -1.872 -6.584 4.936 1.00 0.00 C ATOM 118 CG PRO A 9 -2.462 -7.950 4.850 1.00 0.00 C ATOM 119 CD PRO A 9 -3.632 -7.840 3.914 1.00 0.00 C ATOM 0 HA PRO A 9 -2.420 -4.886 3.634 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.802 -6.630 5.141 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.327 -6.009 5.743 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.731 -8.668 4.477 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.780 -8.300 5.832 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.797 -8.767 3.364 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.556 -7.618 4.448 1.00 0.00 H new ATOM 127 N CYS A 10 -0.122 -4.893 2.767 1.00 0.00 N ATOM 128 CA CYS A 10 1.120 -4.772 2.006 1.00 0.00 C ATOM 129 C CYS A 10 2.078 -5.900 2.372 1.00 0.00 C ATOM 130 O CYS A 10 2.203 -6.259 3.544 1.00 0.00 O ATOM 131 CB CYS A 10 1.768 -3.417 2.295 1.00 0.00 C ATOM 132 SG CYS A 10 0.607 -2.012 2.206 1.00 0.00 S ATOM 0 H CYS A 10 -0.341 -4.076 3.337 1.00 0.00 H new ATOM 0 HA CYS A 10 0.893 -4.843 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.216 -3.444 3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.578 -3.253 1.584 1.00 0.00 H new ATOM 137 N THR A 11 2.743 -6.463 1.375 1.00 0.00 N ATOM 138 CA THR A 11 3.673 -7.551 1.615 1.00 0.00 C ATOM 139 C THR A 11 5.096 -7.158 1.226 1.00 0.00 C ATOM 140 O THR A 11 5.944 -6.929 2.092 1.00 0.00 O ATOM 141 CB THR A 11 3.250 -8.816 0.841 1.00 0.00 C ATOM 142 OG1 THR A 11 1.884 -9.135 1.141 1.00 0.00 O ATOM 143 CG2 THR A 11 4.137 -10.001 1.199 1.00 0.00 C ATOM 0 H THR A 11 2.656 -6.185 0.397 1.00 0.00 H new ATOM 0 HA THR A 11 3.653 -7.767 2.683 1.00 0.00 H new ATOM 0 HB THR A 11 3.358 -8.613 -0.225 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.619 -9.938 0.646 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.815 -10.879 0.638 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.172 -9.769 0.948 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.059 -10.204 2.267 1.00 0.00 H new ATOM 151 N VAL A 12 5.358 -7.053 -0.071 1.00 0.00 N ATOM 152 CA VAL A 12 6.681 -6.674 -0.545 1.00 0.00 C ATOM 153 C VAL A 12 7.013 -5.271 -0.079 1.00 0.00 C ATOM 154 O VAL A 12 8.085 -5.007 0.473 1.00 0.00 O ATOM 155 CB VAL A 12 6.782 -6.713 -2.086 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.208 -6.444 -2.542 1.00 0.00 C ATOM 157 CG2 VAL A 12 6.285 -8.039 -2.636 1.00 0.00 C ATOM 0 H VAL A 12 4.675 -7.224 -0.809 1.00 0.00 H new ATOM 0 HA VAL A 12 7.386 -7.397 -0.134 1.00 0.00 H new ATOM 0 HB VAL A 12 6.141 -5.924 -2.481 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.254 -6.477 -3.631 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.521 -5.459 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.872 -7.203 -2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.368 -8.036 -3.723 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.887 -8.851 -2.228 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.242 -8.183 -2.353 1.00 0.00 H new ATOM 167 N THR A 13 6.074 -4.373 -0.303 1.00 0.00 N ATOM 168 CA THR A 13 6.244 -2.988 0.074 1.00 0.00 C ATOM 169 C THR A 13 6.259 -2.816 1.587 1.00 0.00 C ATOM 170 O THR A 13 6.676 -1.775 2.094 1.00 0.00 O ATOM 171 CB THR A 13 5.158 -2.114 -0.564 1.00 0.00 C ATOM 172 OG1 THR A 13 3.883 -2.384 0.024 1.00 0.00 O ATOM 173 CG2 THR A 13 5.103 -2.384 -2.061 1.00 0.00 C ATOM 0 H THR A 13 5.180 -4.582 -0.748 1.00 0.00 H new ATOM 0 HA THR A 13 7.213 -2.661 -0.302 1.00 0.00 H new ATOM 0 HB THR A 13 5.404 -1.066 -0.389 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.592 -3.285 -0.227 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.331 -1.763 -2.515 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.068 -2.148 -2.509 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.870 -3.435 -2.233 1.00 0.00 H new ATOM 181 N ALA A 14 5.846 -3.856 2.309 1.00 0.00 N ATOM 182 CA ALA A 14 5.861 -3.812 3.760 1.00 0.00 C ATOM 183 C ALA A 14 7.303 -3.773 4.229 1.00 0.00 C ATOM 184 O ALA A 14 7.638 -3.102 5.202 1.00 0.00 O ATOM 185 CB ALA A 14 5.129 -5.004 4.358 1.00 0.00 C ATOM 0 H ALA A 14 5.501 -4.730 1.912 1.00 0.00 H new ATOM 0 HA ALA A 14 5.339 -2.917 4.098 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.159 -4.941 5.446 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.092 -5.000 4.022 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.611 -5.927 4.035 1.00 0.00 H new ATOM 191 N LEU A 15 8.160 -4.477 3.490 1.00 0.00 N ATOM 192 CA LEU A 15 9.583 -4.512 3.789 1.00 0.00 C ATOM 193 C LEU A 15 10.190 -3.138 3.531 1.00 0.00 C ATOM 194 O LEU A 15 11.184 -2.751 4.143 1.00 0.00 O ATOM 195 CB LEU A 15 10.282 -5.575 2.936 1.00 0.00 C ATOM 196 CG LEU A 15 11.778 -5.757 3.207 1.00 0.00 C ATOM 197 CD1 LEU A 15 12.009 -6.271 4.619 1.00 0.00 C ATOM 198 CD2 LEU A 15 12.391 -6.703 2.186 1.00 0.00 C ATOM 0 H LEU A 15 7.888 -5.031 2.678 1.00 0.00 H new ATOM 0 HA LEU A 15 9.722 -4.773 4.838 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.782 -6.531 3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.149 -5.318 1.885 1.00 0.00 H new ATOM 0 HG LEU A 15 12.265 -4.786 3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.078 -6.393 4.791 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.605 -5.557 5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.509 -7.232 4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.455 -6.822 2.393 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.899 -7.674 2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.259 -6.293 1.185 1.00 0.00 H new ATOM 210 N LEU A 16 9.563 -2.402 2.622 1.00 0.00 N ATOM 211 CA LEU A 16 10.012 -1.057 2.276 1.00 0.00 C ATOM 212 C LEU A 16 9.531 -0.059 3.321 1.00 0.00 C ATOM 213 O LEU A 16 10.070 1.040 3.446 1.00 0.00 O ATOM 214 CB LEU A 16 9.494 -0.649 0.895 1.00 0.00 C ATOM 215 CG LEU A 16 9.796 -1.635 -0.237 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.184 -1.150 -1.542 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.297 -1.829 -0.393 1.00 0.00 C ATOM 0 H LEU A 16 8.739 -2.714 2.109 1.00 0.00 H new ATOM 0 HA LEU A 16 11.102 -1.057 2.252 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.414 -0.512 0.956 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.924 0.319 0.636 1.00 0.00 H new ATOM 0 HG LEU A 16 9.351 -2.597 0.018 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.408 -1.862 -2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.104 -1.063 -1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.601 -0.176 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.491 -2.533 -1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.765 -0.872 -0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.712 -2.221 0.536 1.00 0.00 H new ATOM 229 N GLY A 17 8.507 -0.457 4.064 1.00 0.00 N ATOM 230 CA GLY A 17 7.951 0.396 5.091 1.00 0.00 C ATOM 231 C GLY A 17 6.667 1.067 4.653 1.00 0.00 C ATOM 232 O GLY A 17 6.161 1.956 5.336 1.00 0.00 O ATOM 0 H GLY A 17 8.049 -1.364 3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.761 -0.195 5.987 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.682 1.158 5.361 1.00 0.00 H new ATOM 236 N CYS A 18 6.124 0.636 3.520 1.00 0.00 N ATOM 237 CA CYS A 18 4.881 1.204 3.017 1.00 0.00 C ATOM 238 C CYS A 18 3.694 0.752 3.849 1.00 0.00 C ATOM 239 O CYS A 18 3.426 -0.442 3.988 1.00 0.00 O ATOM 240 CB CYS A 18 4.662 0.854 1.547 1.00 0.00 C ATOM 241 SG CYS A 18 5.348 2.077 0.378 1.00 0.00 S ATOM 0 H CYS A 18 6.522 -0.100 2.937 1.00 0.00 H new ATOM 0 HA CYS A 18 4.966 2.288 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.113 -0.118 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.592 0.753 1.364 1.00 0.00 H new ATOM 246 N SER A 19 2.991 1.725 4.398 1.00 0.00 N ATOM 247 CA SER A 19 1.826 1.465 5.219 1.00 0.00 C ATOM 248 C SER A 19 0.560 1.588 4.382 1.00 0.00 C ATOM 249 O SER A 19 0.546 2.277 3.359 1.00 0.00 O ATOM 250 CB SER A 19 1.787 2.434 6.404 1.00 0.00 C ATOM 251 OG SER A 19 0.745 2.103 7.307 1.00 0.00 O ATOM 0 H SER A 19 3.212 2.715 4.287 1.00 0.00 H new ATOM 0 HA SER A 19 1.886 0.449 5.609 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.744 2.412 6.926 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.646 3.452 6.040 1.00 0.00 H new ATOM 0 HG SER A 19 0.746 2.737 8.054 1.00 0.00 H new ATOM 257 N CYS A 20 -0.496 0.917 4.814 1.00 0.00 N ATOM 258 CA CYS A 20 -1.764 0.954 4.107 1.00 0.00 C ATOM 259 C CYS A 20 -2.440 2.307 4.294 1.00 0.00 C ATOM 260 O CYS A 20 -2.757 2.706 5.414 1.00 0.00 O ATOM 261 CB CYS A 20 -2.679 -0.167 4.609 1.00 0.00 C ATOM 262 SG CYS A 20 -4.277 -0.282 3.737 1.00 0.00 S ATOM 0 H CYS A 20 -0.499 0.339 5.654 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.574 0.806 3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.156 -1.118 4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.869 -0.016 5.672 1.00 0.00 H new ATOM 267 N SER A 21 -2.655 3.012 3.195 1.00 0.00 N ATOM 268 CA SER A 21 -3.293 4.317 3.228 1.00 0.00 C ATOM 269 C SER A 21 -4.195 4.467 2.010 1.00 0.00 C ATOM 270 O SER A 21 -3.731 4.373 0.877 1.00 0.00 O ATOM 271 CB SER A 21 -2.233 5.422 3.251 1.00 0.00 C ATOM 272 OG SER A 21 -1.340 5.245 4.339 1.00 0.00 O ATOM 0 H SER A 21 -2.394 2.698 2.260 1.00 0.00 H new ATOM 0 HA SER A 21 -3.896 4.404 4.132 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.676 5.417 2.314 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.718 6.395 3.328 1.00 0.00 H new ATOM 0 HG SER A 21 -0.671 5.961 4.333 1.00 0.00 H new ATOM 278 N ASN A 22 -5.487 4.673 2.253 1.00 0.00 N ATOM 279 CA ASN A 22 -6.470 4.813 1.175 1.00 0.00 C ATOM 280 C ASN A 22 -6.460 3.579 0.277 1.00 0.00 C ATOM 281 O ASN A 22 -6.639 3.673 -0.935 1.00 0.00 O ATOM 282 CB ASN A 22 -6.200 6.072 0.343 1.00 0.00 C ATOM 283 CG ASN A 22 -6.599 7.344 1.064 1.00 0.00 C ATOM 284 OD1 ASN A 22 -6.148 7.614 2.175 1.00 0.00 O ATOM 285 ND2 ASN A 22 -7.449 8.140 0.433 1.00 0.00 N ATOM 0 H ASN A 22 -5.882 4.747 3.191 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.455 4.909 1.632 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.140 6.118 0.093 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.746 6.005 -0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.751 9.011 0.869 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.802 7.882 -0.489 1.00 0.00 H new ATOM 292 N ARG A 23 -6.242 2.424 0.905 1.00 0.00 N ATOM 293 CA ARG A 23 -6.188 1.132 0.218 1.00 0.00 C ATOM 294 C ARG A 23 -4.969 1.025 -0.705 1.00 0.00 C ATOM 295 O ARG A 23 -4.923 0.177 -1.595 1.00 0.00 O ATOM 296 CB ARG A 23 -7.481 0.866 -0.564 1.00 0.00 C ATOM 297 CG ARG A 23 -8.644 0.439 0.318 1.00 0.00 C ATOM 298 CD ARG A 23 -9.878 0.108 -0.507 1.00 0.00 C ATOM 299 NE ARG A 23 -10.861 -0.660 0.261 1.00 0.00 N ATOM 300 CZ ARG A 23 -12.022 -1.098 -0.232 1.00 0.00 C ATOM 301 NH1 ARG A 23 -12.364 -0.816 -1.486 1.00 0.00 N ATOM 302 NH2 ARG A 23 -12.841 -1.818 0.530 1.00 0.00 N ATOM 0 H ARG A 23 -6.097 2.357 1.912 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.087 0.367 0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.760 1.768 -1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.294 0.091 -1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.355 -0.431 0.907 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.879 1.237 1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.336 1.032 -0.861 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.583 -0.460 -1.389 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.645 -0.874 1.235 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.739 -0.264 -2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.251 -1.152 -1.860 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.582 -2.036 1.492 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.728 -2.152 0.152 1.00 0.00 H new ATOM 316 N VAL A 24 -3.972 1.866 -0.463 1.00 0.00 N ATOM 317 CA VAL A 24 -2.742 1.859 -1.244 1.00 0.00 C ATOM 318 C VAL A 24 -1.539 1.936 -0.308 1.00 0.00 C ATOM 319 O VAL A 24 -1.562 2.670 0.676 1.00 0.00 O ATOM 320 CB VAL A 24 -2.686 3.045 -2.239 1.00 0.00 C ATOM 321 CG1 VAL A 24 -1.415 2.997 -3.074 1.00 0.00 C ATOM 322 CG2 VAL A 24 -3.912 3.058 -3.141 1.00 0.00 C ATOM 0 H VAL A 24 -3.992 2.569 0.276 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.720 0.932 -1.817 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.679 3.966 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.401 3.841 -3.764 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.546 3.050 -2.418 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.386 2.065 -3.639 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.848 3.900 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.957 2.128 -3.708 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.811 3.155 -2.532 1.00 0.00 H new ATOM 332 N CYS A 25 -0.498 1.176 -0.601 1.00 0.00 N ATOM 333 CA CYS A 25 0.694 1.184 0.234 1.00 0.00 C ATOM 334 C CYS A 25 1.537 2.426 -0.070 1.00 0.00 C ATOM 335 O CYS A 25 1.959 2.645 -1.213 1.00 0.00 O ATOM 336 CB CYS A 25 1.486 -0.103 0.009 1.00 0.00 C ATOM 337 SG CYS A 25 0.482 -1.612 0.220 1.00 0.00 S ATOM 0 H CYS A 25 -0.452 0.549 -1.404 1.00 0.00 H new ATOM 0 HA CYS A 25 0.408 1.226 1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.906 -0.092 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.325 -0.132 0.705 1.00 0.00 H new ATOM 342 N TYR A 26 1.746 3.256 0.949 1.00 0.00 N ATOM 343 CA TYR A 26 2.492 4.500 0.788 1.00 0.00 C ATOM 344 C TYR A 26 3.475 4.720 1.932 1.00 0.00 C ATOM 345 O TYR A 26 3.183 4.411 3.089 1.00 0.00 O ATOM 346 CB TYR A 26 1.505 5.670 0.721 1.00 0.00 C ATOM 347 CG TYR A 26 2.131 7.011 0.405 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.716 7.253 -0.830 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.130 8.038 1.343 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.283 8.479 -1.123 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.696 9.266 1.057 1.00 0.00 C ATOM 352 CZ TYR A 26 3.270 9.481 -0.177 1.00 0.00 C ATOM 353 OH TYR A 26 3.834 10.702 -0.466 1.00 0.00 O ATOM 0 H TYR A 26 1.408 3.088 1.897 1.00 0.00 H new ATOM 0 HA TYR A 26 3.069 4.437 -0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.752 5.449 -0.036 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.985 5.744 1.676 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.728 6.471 -1.574 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.680 7.873 2.311 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.734 8.651 -2.089 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.688 10.053 1.797 1.00 0.00 H new ATOM 0 HH TYR A 26 4.791 10.587 -0.642 1.00 0.00 H new ATOM 363 N ASN A 27 4.635 5.266 1.590 1.00 0.00 N ATOM 364 CA ASN A 27 5.687 5.561 2.566 1.00 0.00 C ATOM 365 C ASN A 27 6.635 6.586 1.970 1.00 0.00 C ATOM 366 O ASN A 27 7.733 6.263 1.518 1.00 0.00 O ATOM 367 CB ASN A 27 6.431 4.283 2.975 1.00 0.00 C ATOM 368 CG ASN A 27 7.668 4.536 3.817 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.637 5.295 4.785 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.760 3.877 3.460 1.00 0.00 N ATOM 0 H ASN A 27 4.877 5.518 0.632 1.00 0.00 H new ATOM 0 HA ASN A 27 5.240 5.971 3.471 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.750 3.640 3.532 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.720 3.739 2.076 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.621 3.989 3.995 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.740 3.258 2.650 1.00 0.00 H new ATOM 377 N GLY A 28 6.159 7.825 1.904 1.00 0.00 N ATOM 378 CA GLY A 28 6.932 8.894 1.296 1.00 0.00 C ATOM 379 C GLY A 28 6.795 8.829 -0.205 1.00 0.00 C ATOM 380 O GLY A 28 6.458 9.811 -0.867 1.00 0.00 O ATOM 0 H GLY A 28 5.247 8.109 2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.584 9.860 1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.981 8.804 1.580 1.00 0.00 H new ATOM 384 N ILE A 29 7.008 7.636 -0.719 1.00 0.00 N ATOM 385 CA ILE A 29 6.874 7.344 -2.123 1.00 0.00 C ATOM 386 C ILE A 29 5.785 6.296 -2.290 1.00 0.00 C ATOM 387 O ILE A 29 5.520 5.512 -1.363 1.00 0.00 O ATOM 388 CB ILE A 29 8.199 6.831 -2.731 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.696 5.596 -1.969 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.250 7.934 -2.712 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.920 4.953 -2.584 1.00 0.00 C ATOM 0 H ILE A 29 7.284 6.830 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 29 6.612 8.261 -2.651 1.00 0.00 H new ATOM 0 HB ILE A 29 8.019 6.543 -3.767 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.924 5.881 -0.942 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.893 4.860 -1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.178 7.559 -3.143 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.896 8.784 -3.295 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.428 8.249 -1.684 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.213 4.087 -1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.692 4.636 -3.602 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.738 5.673 -2.603 1.00 0.00 H new ATOM 403 N PRO A 30 5.116 6.280 -3.446 1.00 0.00 N ATOM 404 CA PRO A 30 4.047 5.328 -3.710 1.00 0.00 C ATOM 405 C PRO A 30 4.598 3.943 -4.030 1.00 0.00 C ATOM 406 O PRO A 30 5.463 3.792 -4.894 1.00 0.00 O ATOM 407 CB PRO A 30 3.332 5.927 -4.920 1.00 0.00 C ATOM 408 CG PRO A 30 4.371 6.727 -5.628 1.00 0.00 C ATOM 409 CD PRO A 30 5.343 7.198 -4.579 1.00 0.00 C ATOM 0 HA PRO A 30 3.390 5.184 -2.852 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.928 5.147 -5.565 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.494 6.553 -4.613 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.877 6.124 -6.382 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.921 7.573 -6.147 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.372 7.146 -4.935 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.156 8.234 -4.297 1.00 0.00 H new