USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 0.573 X(o=1.1,f=0.86) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0.516 USER MOD Single : A 8 THR OG1 : rot -2:sc= 0.127 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0247 USER MOD Single : A 12 SER OG : rot 180:sc= -0.016 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.357 K(o=-0.36,f=-2.7) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : B 105 HIS : no HE2:sc= 0.478 K(o=0.48,f=-1.7!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HE2:sc= 0.332 K(o=0.33,f=-1.4) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.476 22.053 7.283 1.00 0.00 N ATOM 11 CA ILE A 2 15.301 20.954 6.725 1.00 0.00 C ATOM 12 C ILE A 2 16.511 21.398 5.881 1.00 0.00 C ATOM 13 O ILE A 2 17.636 20.975 6.143 1.00 0.00 O ATOM 14 CB ILE A 2 14.414 19.901 6.014 1.00 0.00 C ATOM 15 CG1 ILE A 2 13.296 19.326 6.920 1.00 0.00 C ATOM 16 CG2 ILE A 2 15.244 18.746 5.428 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.765 18.575 8.175 1.00 0.00 C ATOM 0 HA ILE A 2 15.770 20.477 7.586 1.00 0.00 H new ATOM 0 HB ILE A 2 13.934 20.444 5.200 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.651 20.147 7.232 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.684 18.649 6.323 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.580 18.032 4.940 1.00 0.00 H new ATOM 0 HG22 ILE A 2 15.953 19.140 4.699 1.00 0.00 H new ATOM 0 HG23 ILE A 2 15.788 18.246 6.229 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.898 18.218 8.731 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.382 17.726 7.882 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.348 19.247 8.805 1.00 0.00 H new ATOM 29 N VAL A 3 16.313 22.273 4.898 1.00 0.00 N ATOM 30 CA VAL A 3 17.339 22.715 3.932 1.00 0.00 C ATOM 31 C VAL A 3 18.520 23.410 4.622 1.00 0.00 C ATOM 32 O VAL A 3 19.679 23.146 4.300 1.00 0.00 O ATOM 33 CB VAL A 3 16.681 23.626 2.877 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.704 24.253 1.923 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.685 22.835 2.027 1.00 0.00 C ATOM 0 H VAL A 3 15.407 22.714 4.739 1.00 0.00 H new ATOM 0 HA VAL A 3 17.754 21.837 3.437 1.00 0.00 H new ATOM 0 HB VAL A 3 16.180 24.417 3.435 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.188 24.885 1.200 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.411 24.856 2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.242 23.464 1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.231 23.496 1.288 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.205 22.024 1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.908 22.420 2.669 1.00 0.00 H new ATOM 45 N GLU A 4 18.241 24.248 5.618 1.00 0.00 N ATOM 46 CA GLU A 4 19.239 24.981 6.416 1.00 0.00 C ATOM 47 C GLU A 4 20.305 24.073 7.060 1.00 0.00 C ATOM 48 O GLU A 4 21.467 24.467 7.180 1.00 0.00 O ATOM 49 CB GLU A 4 18.488 25.806 7.477 1.00 0.00 C ATOM 50 CG GLU A 4 17.749 24.952 8.526 1.00 0.00 C ATOM 51 CD GLU A 4 16.574 25.736 9.138 1.00 0.00 C ATOM 52 OE1 GLU A 4 16.762 26.450 10.152 1.00 0.00 O ATOM 53 OE2 GLU A 4 15.448 25.626 8.591 1.00 0.00 O ATOM 0 H GLU A 4 17.283 24.447 5.907 1.00 0.00 H new ATOM 0 HA GLU A 4 19.800 25.633 5.747 1.00 0.00 H new ATOM 0 HB2 GLU A 4 19.199 26.456 7.988 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.767 26.453 6.977 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.380 24.037 8.062 1.00 0.00 H new ATOM 0 HG3 GLU A 4 18.442 24.653 9.313 1.00 0.00 H new ATOM 60 N GLN A 5 19.945 22.825 7.391 1.00 0.00 N ATOM 61 CA GLN A 5 20.821 21.846 8.041 1.00 0.00 C ATOM 62 C GLN A 5 22.060 21.492 7.201 1.00 0.00 C ATOM 63 O GLN A 5 23.071 21.063 7.755 1.00 0.00 O ATOM 64 CB GLN A 5 20.037 20.558 8.317 1.00 0.00 C ATOM 65 CG GLN A 5 18.809 20.740 9.222 1.00 0.00 C ATOM 66 CD GLN A 5 19.184 21.038 10.675 1.00 0.00 C ATOM 67 OE1 GLN A 5 19.105 22.163 11.147 1.00 0.00 O ATOM 68 NE2 GLN A 5 19.618 20.051 11.428 1.00 0.00 N ATOM 0 H GLN A 5 19.010 22.461 7.208 1.00 0.00 H new ATOM 0 HA GLN A 5 21.168 22.306 8.966 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.712 20.135 7.366 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.707 19.832 8.777 1.00 0.00 H new ATOM 0 HG2 GLN A 5 18.196 21.554 8.835 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.200 19.837 9.186 1.00 0.00 H new ATOM 0 HE21 GLN A 5 19.688 19.109 11.044 1.00 0.00 H new ATOM 0 HE22 GLN A 5 19.885 20.228 12.396 1.00 0.00 H new ATOM 77 N CYS A 6 21.996 21.683 5.877 1.00 0.00 N ATOM 78 CA CYS A 6 23.152 21.548 4.987 1.00 0.00 C ATOM 79 C CYS A 6 23.406 22.770 4.077 1.00 0.00 C ATOM 80 O CYS A 6 24.464 22.843 3.453 1.00 0.00 O ATOM 81 CB CYS A 6 23.031 20.228 4.216 1.00 0.00 C ATOM 82 SG CYS A 6 24.604 19.345 4.050 1.00 0.00 S ATOM 0 H CYS A 6 21.135 21.937 5.392 1.00 0.00 H new ATOM 0 HA CYS A 6 24.049 21.519 5.605 1.00 0.00 H new ATOM 0 HB2 CYS A 6 22.313 19.584 4.724 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.630 20.431 3.223 1.00 0.00 H new ATOM 87 N CYS A 7 22.485 23.739 4.002 1.00 0.00 N ATOM 88 CA CYS A 7 22.630 24.941 3.169 1.00 0.00 C ATOM 89 C CYS A 7 23.315 26.115 3.901 1.00 0.00 C ATOM 90 O CYS A 7 24.067 26.867 3.278 1.00 0.00 O ATOM 91 CB CYS A 7 21.251 25.315 2.616 1.00 0.00 C ATOM 92 SG CYS A 7 21.276 26.633 1.372 1.00 0.00 S ATOM 0 H CYS A 7 21.609 23.711 4.523 1.00 0.00 H new ATOM 0 HA CYS A 7 23.304 24.714 2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.796 24.427 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.613 25.625 3.444 1.00 0.00 H new ATOM 97 N THR A 8 23.096 26.263 5.218 1.00 0.00 N ATOM 98 CA THR A 8 23.793 27.243 6.077 1.00 0.00 C ATOM 99 C THR A 8 24.692 26.552 7.107 1.00 0.00 C ATOM 100 O THR A 8 25.780 27.048 7.401 1.00 0.00 O ATOM 101 CB THR A 8 22.813 28.212 6.761 1.00 0.00 C ATOM 102 OG1 THR A 8 21.835 27.514 7.497 1.00 0.00 O ATOM 103 CG2 THR A 8 22.080 29.096 5.746 1.00 0.00 C ATOM 0 H THR A 8 22.418 25.696 5.728 1.00 0.00 H new ATOM 0 HA THR A 8 24.431 27.836 5.422 1.00 0.00 H new ATOM 0 HB THR A 8 23.418 28.832 7.422 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.969 26.549 7.387 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.398 29.765 6.271 1.00 0.00 H new ATOM 0 HG22 THR A 8 22.806 29.685 5.185 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.514 28.468 5.058 1.00 0.00 H new ATOM 111 N SER A 9 24.279 25.383 7.605 1.00 0.00 N ATOM 112 CA SER A 9 25.103 24.444 8.379 1.00 0.00 C ATOM 113 C SER A 9 25.639 23.331 7.449 1.00 0.00 C ATOM 114 O SER A 9 25.487 23.425 6.228 1.00 0.00 O ATOM 115 CB SER A 9 24.284 23.905 9.561 1.00 0.00 C ATOM 116 OG SER A 9 25.139 23.268 10.497 1.00 0.00 O ATOM 0 H SER A 9 23.324 25.050 7.476 1.00 0.00 H new ATOM 0 HA SER A 9 25.975 24.948 8.797 1.00 0.00 H new ATOM 0 HB2 SER A 9 23.747 24.722 10.044 1.00 0.00 H new ATOM 0 HB3 SER A 9 23.535 23.199 9.202 1.00 0.00 H new ATOM 0 HG SER A 9 24.608 22.929 11.248 1.00 0.00 H new ATOM 122 N ILE A 10 26.277 22.286 7.986 1.00 0.00 N ATOM 123 CA ILE A 10 26.682 21.081 7.233 1.00 0.00 C ATOM 124 C ILE A 10 26.087 19.796 7.830 1.00 0.00 C ATOM 125 O ILE A 10 25.773 19.716 9.020 1.00 0.00 O ATOM 126 CB ILE A 10 28.212 21.003 6.984 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.132 21.246 8.199 1.00 0.00 C ATOM 128 CG2 ILE A 10 28.602 22.002 5.882 1.00 0.00 C ATOM 129 CD1 ILE A 10 29.041 20.182 9.297 1.00 0.00 C ATOM 0 H ILE A 10 26.534 22.247 8.972 1.00 0.00 H new ATOM 0 HA ILE A 10 26.245 21.176 6.239 1.00 0.00 H new ATOM 0 HB ILE A 10 28.377 19.963 6.704 1.00 0.00 H new ATOM 0 HG12 ILE A 10 30.163 21.301 7.851 1.00 0.00 H new ATOM 0 HG13 ILE A 10 28.890 22.216 8.632 1.00 0.00 H new ATOM 0 HG21 ILE A 10 29.676 21.948 5.706 1.00 0.00 H new ATOM 0 HG22 ILE A 10 28.071 21.755 4.963 1.00 0.00 H new ATOM 0 HG23 ILE A 10 28.336 23.011 6.195 1.00 0.00 H new ATOM 0 HD11 ILE A 10 29.722 20.437 10.109 1.00 0.00 H new ATOM 0 HD12 ILE A 10 28.021 20.140 9.679 1.00 0.00 H new ATOM 0 HD13 ILE A 10 29.315 19.210 8.886 1.00 0.00 H new ATOM 141 N CYS A 11 25.915 18.786 6.976 1.00 0.00 N ATOM 142 CA CYS A 11 25.209 17.532 7.261 1.00 0.00 C ATOM 143 C CYS A 11 26.094 16.291 7.048 1.00 0.00 C ATOM 144 O CYS A 11 27.208 16.388 6.529 1.00 0.00 O ATOM 145 CB CYS A 11 23.928 17.485 6.410 1.00 0.00 C ATOM 146 SG CYS A 11 24.128 17.437 4.598 1.00 0.00 S ATOM 0 H CYS A 11 26.280 18.819 6.024 1.00 0.00 H new ATOM 0 HA CYS A 11 24.942 17.511 8.318 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.356 16.607 6.709 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.325 18.358 6.660 1.00 0.00 H new ATOM 151 N SER A 12 25.591 15.115 7.438 1.00 0.00 N ATOM 152 CA SER A 12 26.176 13.799 7.145 1.00 0.00 C ATOM 153 C SER A 12 25.077 12.748 6.957 1.00 0.00 C ATOM 154 O SER A 12 23.897 13.017 7.204 1.00 0.00 O ATOM 155 CB SER A 12 27.160 13.400 8.252 1.00 0.00 C ATOM 156 OG SER A 12 27.915 12.265 7.861 1.00 0.00 O ATOM 0 H SER A 12 24.734 15.049 7.987 1.00 0.00 H new ATOM 0 HA SER A 12 26.731 13.858 6.209 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.830 14.232 8.469 1.00 0.00 H new ATOM 0 HB3 SER A 12 26.615 13.182 9.170 1.00 0.00 H new ATOM 0 HG SER A 12 28.539 12.025 8.577 1.00 0.00 H new ATOM 162 N LEU A 13 25.448 11.541 6.523 1.00 0.00 N ATOM 163 CA LEU A 13 24.548 10.397 6.304 1.00 0.00 C ATOM 164 C LEU A 13 23.669 10.111 7.535 1.00 0.00 C ATOM 165 O LEU A 13 22.481 9.814 7.414 1.00 0.00 O ATOM 166 CB LEU A 13 25.395 9.150 5.971 1.00 0.00 C ATOM 167 CG LEU A 13 26.344 9.277 4.763 1.00 0.00 C ATOM 168 CD1 LEU A 13 27.121 7.973 4.579 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.595 9.568 3.463 1.00 0.00 C ATOM 0 H LEU A 13 26.420 11.321 6.305 1.00 0.00 H new ATOM 0 HA LEU A 13 23.882 10.641 5.476 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.989 8.895 6.848 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.719 8.315 5.790 1.00 0.00 H new ATOM 0 HG LEU A 13 27.013 10.111 4.973 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.791 8.066 3.724 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.704 7.767 5.476 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.422 7.155 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.308 9.648 2.642 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.895 8.758 3.257 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.047 10.505 3.561 1.00 0.00 H new ATOM 181 N TYR A 14 24.246 10.280 8.727 1.00 0.00 N ATOM 182 CA TYR A 14 23.600 10.042 10.023 1.00 0.00 C ATOM 183 C TYR A 14 22.476 11.040 10.355 1.00 0.00 C ATOM 184 O TYR A 14 21.672 10.780 11.252 1.00 0.00 O ATOM 185 CB TYR A 14 24.679 10.045 11.116 1.00 0.00 C ATOM 186 CG TYR A 14 25.824 9.079 10.857 1.00 0.00 C ATOM 187 CD1 TYR A 14 25.631 7.695 11.040 1.00 0.00 C ATOM 188 CD2 TYR A 14 27.067 9.560 10.401 1.00 0.00 C ATOM 189 CE1 TYR A 14 26.679 6.792 10.764 1.00 0.00 C ATOM 190 CE2 TYR A 14 28.114 8.661 10.122 1.00 0.00 C ATOM 191 CZ TYR A 14 27.925 7.273 10.302 1.00 0.00 C ATOM 192 OH TYR A 14 28.945 6.414 10.033 1.00 0.00 O ATOM 0 H TYR A 14 25.211 10.598 8.821 1.00 0.00 H new ATOM 0 HA TYR A 14 23.107 9.071 9.970 1.00 0.00 H new ATOM 0 HB2 TYR A 14 25.082 11.053 11.211 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.216 9.795 12.070 1.00 0.00 H new ATOM 0 HD1 TYR A 14 24.679 7.325 11.392 1.00 0.00 H new ATOM 0 HD2 TYR A 14 27.217 10.621 10.265 1.00 0.00 H new ATOM 0 HE1 TYR A 14 26.529 5.732 10.906 1.00 0.00 H new ATOM 0 HE2 TYR A 14 29.064 9.034 9.769 1.00 0.00 H new ATOM 0 HH TYR A 14 29.726 6.920 9.725 1.00 0.00 H new ATOM 202 N GLN A 15 22.388 12.158 9.624 1.00 0.00 N ATOM 203 CA GLN A 15 21.314 13.152 9.716 1.00 0.00 C ATOM 204 C GLN A 15 20.419 13.158 8.467 1.00 0.00 C ATOM 205 O GLN A 15 19.198 13.261 8.593 1.00 0.00 O ATOM 206 CB GLN A 15 21.900 14.551 9.967 1.00 0.00 C ATOM 207 CG GLN A 15 22.573 14.714 11.344 1.00 0.00 C ATOM 208 CD GLN A 15 23.984 14.129 11.437 1.00 0.00 C ATOM 209 OE1 GLN A 15 24.701 13.977 10.459 1.00 0.00 O ATOM 210 NE2 GLN A 15 24.456 13.809 12.623 1.00 0.00 N ATOM 0 H GLN A 15 23.090 12.403 8.926 1.00 0.00 H new ATOM 0 HA GLN A 15 20.684 12.872 10.561 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.631 14.772 9.189 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.103 15.289 9.874 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.617 15.775 11.589 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.946 14.239 12.099 1.00 0.00 H new ATOM 0 HE21 GLN A 15 23.874 13.928 13.452 1.00 0.00 H new ATOM 0 HE22 GLN A 15 25.403 13.442 12.713 1.00 0.00 H new ATOM 219 N LEU A 16 20.995 12.965 7.271 1.00 0.00 N ATOM 220 CA LEU A 16 20.257 12.852 6.005 1.00 0.00 C ATOM 221 C LEU A 16 19.252 11.686 6.006 1.00 0.00 C ATOM 222 O LEU A 16 18.189 11.797 5.399 1.00 0.00 O ATOM 223 CB LEU A 16 21.264 12.706 4.848 1.00 0.00 C ATOM 224 CG LEU A 16 22.035 13.992 4.488 1.00 0.00 C ATOM 225 CD1 LEU A 16 23.184 13.652 3.541 1.00 0.00 C ATOM 226 CD2 LEU A 16 21.138 15.020 3.798 1.00 0.00 C ATOM 0 H LEU A 16 22.005 12.882 7.155 1.00 0.00 H new ATOM 0 HA LEU A 16 19.668 13.760 5.875 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.984 11.930 5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.730 12.361 3.963 1.00 0.00 H new ATOM 0 HG LEU A 16 22.407 14.419 5.419 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.728 14.562 3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.860 12.949 4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.785 13.202 2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.720 15.911 3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.737 14.594 2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.316 15.289 4.461 1.00 0.00 H new ATOM 238 N GLU A 17 19.526 10.599 6.732 1.00 0.00 N ATOM 239 CA GLU A 17 18.564 9.500 6.900 1.00 0.00 C ATOM 240 C GLU A 17 17.339 9.897 7.759 1.00 0.00 C ATOM 241 O GLU A 17 16.235 9.391 7.546 1.00 0.00 O ATOM 242 CB GLU A 17 19.284 8.286 7.512 1.00 0.00 C ATOM 243 CG GLU A 17 18.573 6.973 7.164 1.00 0.00 C ATOM 244 CD GLU A 17 19.278 5.772 7.827 1.00 0.00 C ATOM 245 OE1 GLU A 17 20.228 5.207 7.229 1.00 0.00 O ATOM 246 OE2 GLU A 17 18.884 5.375 8.952 1.00 0.00 O ATOM 0 H GLU A 17 20.412 10.454 7.217 1.00 0.00 H new ATOM 0 HA GLU A 17 18.175 9.247 5.914 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.311 8.251 7.150 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.332 8.399 8.595 1.00 0.00 H new ATOM 0 HG2 GLU A 17 17.535 7.018 7.494 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.558 6.839 6.082 1.00 0.00 H new ATOM 253 N ASN A 18 17.516 10.822 8.713 1.00 0.00 N ATOM 254 CA ASN A 18 16.490 11.213 9.687 1.00 0.00 C ATOM 255 C ASN A 18 15.481 12.231 9.124 1.00 0.00 C ATOM 256 O ASN A 18 14.317 12.230 9.533 1.00 0.00 O ATOM 257 CB ASN A 18 17.167 11.773 10.956 1.00 0.00 C ATOM 258 CG ASN A 18 18.012 10.768 11.727 1.00 0.00 C ATOM 259 OD1 ASN A 18 18.049 9.577 11.451 1.00 0.00 O ATOM 260 ND2 ASN A 18 18.701 11.216 12.752 1.00 0.00 N ATOM 0 H ASN A 18 18.394 11.328 8.830 1.00 0.00 H new ATOM 0 HA ASN A 18 15.919 10.317 9.932 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.798 12.615 10.672 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.396 12.163 11.620 1.00 0.00 H new ATOM 0 HD21 ASN A 18 19.261 10.572 13.311 1.00 0.00 H new ATOM 0 HD22 ASN A 18 18.676 12.208 12.989 1.00 0.00 H new ATOM 267 N TYR A 19 15.897 13.077 8.174 1.00 0.00 N ATOM 268 CA TYR A 19 15.031 14.090 7.554 1.00 0.00 C ATOM 269 C TYR A 19 13.911 13.518 6.663 1.00 0.00 C ATOM 270 O TYR A 19 12.982 14.242 6.303 1.00 0.00 O ATOM 271 CB TYR A 19 15.894 15.102 6.785 1.00 0.00 C ATOM 272 CG TYR A 19 16.981 15.794 7.592 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.755 16.189 8.930 1.00 0.00 C ATOM 274 CD2 TYR A 19 18.236 16.045 6.998 1.00 0.00 C ATOM 275 CE1 TYR A 19 17.784 16.793 9.676 1.00 0.00 C ATOM 276 CE2 TYR A 19 19.270 16.643 7.742 1.00 0.00 C ATOM 277 CZ TYR A 19 19.045 17.016 9.086 1.00 0.00 C ATOM 278 OH TYR A 19 20.034 17.582 9.828 1.00 0.00 O ATOM 0 H TYR A 19 16.850 13.079 7.811 1.00 0.00 H new ATOM 0 HA TYR A 19 14.505 14.588 8.368 1.00 0.00 H new ATOM 0 HB2 TYR A 19 16.363 14.588 5.946 1.00 0.00 H new ATOM 0 HB3 TYR A 19 15.238 15.865 6.365 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.788 16.026 9.382 1.00 0.00 H new ATOM 0 HD2 TYR A 19 18.404 15.776 5.966 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.608 17.086 10.701 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.234 16.816 7.286 1.00 0.00 H new ATOM 0 HH TYR A 19 20.843 17.670 9.282 1.00 0.00 H new ATOM 288 N CYS A 20 13.928 12.215 6.361 1.00 0.00 N ATOM 289 CA CYS A 20 12.828 11.490 5.715 1.00 0.00 C ATOM 290 C CYS A 20 11.659 11.193 6.680 1.00 0.00 C ATOM 291 O CYS A 20 11.219 10.048 6.819 1.00 0.00 O ATOM 292 CB CYS A 20 13.390 10.227 5.057 1.00 0.00 C ATOM 293 SG CYS A 20 14.462 10.571 3.650 1.00 0.00 S ATOM 0 H CYS A 20 14.730 11.619 6.565 1.00 0.00 H new ATOM 0 HA CYS A 20 12.391 12.125 4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 20 13.949 9.657 5.799 1.00 0.00 H new ATOM 0 HB3 CYS A 20 12.562 9.598 4.729 1.00 0.00 H new ATOM 390 N HIS B 105 28.462 22.533 1.610 1.00 0.00 N ATOM 391 CA HIS B 105 27.014 22.749 1.640 1.00 0.00 C ATOM 392 C HIS B 105 26.234 22.027 0.524 1.00 0.00 C ATOM 393 O HIS B 105 26.728 21.847 -0.593 1.00 0.00 O ATOM 394 CB HIS B 105 26.720 24.257 1.620 1.00 0.00 C ATOM 395 CG HIS B 105 27.253 24.995 2.825 1.00 0.00 C ATOM 396 ND1 HIS B 105 26.891 24.789 4.137 1.00 0.00 N ATOM 397 CD2 HIS B 105 28.190 25.995 2.819 1.00 0.00 C ATOM 398 CE1 HIS B 105 27.598 25.635 4.906 1.00 0.00 C ATOM 399 NE2 HIS B 105 28.407 26.396 4.148 1.00 0.00 N ATOM 0 HA HIS B 105 26.657 22.302 2.568 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.153 24.691 0.719 1.00 0.00 H new ATOM 0 HB3 HIS B 105 25.642 24.407 1.560 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.205 24.111 4.469 1.00 0.00 H new ATOM 0 HD2 HIS B 105 28.677 26.403 1.946 1.00 0.00 H new ATOM 0 HE1 HIS B 105 27.526 25.695 5.982 1.00 0.00 H new ATOM 407 N LEU B 106 24.976 21.688 0.823 1.00 0.00 N ATOM 408 CA LEU B 106 23.948 21.195 -0.104 1.00 0.00 C ATOM 409 C LEU B 106 22.637 21.945 0.161 1.00 0.00 C ATOM 410 O LEU B 106 22.239 22.093 1.316 1.00 0.00 O ATOM 411 CB LEU B 106 23.734 19.677 0.077 1.00 0.00 C ATOM 412 CG LEU B 106 24.924 18.782 -0.309 1.00 0.00 C ATOM 413 CD1 LEU B 106 24.580 17.325 0.007 1.00 0.00 C ATOM 414 CD2 LEU B 106 25.272 18.871 -1.796 1.00 0.00 C ATOM 0 H LEU B 106 24.625 21.754 1.778 1.00 0.00 H new ATOM 0 HA LEU B 106 24.275 21.372 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU B 106 23.484 19.486 1.121 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.871 19.378 -0.517 1.00 0.00 H new ATOM 0 HG LEU B 106 25.783 19.130 0.264 1.00 0.00 H new ATOM 0 HD11 LEU B 106 25.420 16.686 -0.265 1.00 0.00 H new ATOM 0 HD12 LEU B 106 24.376 17.222 1.073 1.00 0.00 H new ATOM 0 HD13 LEU B 106 23.699 17.028 -0.562 1.00 0.00 H new ATOM 0 HD21 LEU B 106 26.119 18.219 -2.011 1.00 0.00 H new ATOM 0 HD22 LEU B 106 24.413 18.558 -2.390 1.00 0.00 H new ATOM 0 HD23 LEU B 106 25.532 19.899 -2.048 1.00 0.00 H new ATOM 426 N CYS B 107 21.956 22.409 -0.890 1.00 0.00 N ATOM 427 CA CYS B 107 20.777 23.261 -0.764 1.00 0.00 C ATOM 428 C CYS B 107 19.641 22.870 -1.726 1.00 0.00 C ATOM 429 O CYS B 107 19.882 22.290 -2.787 1.00 0.00 O ATOM 430 CB CYS B 107 21.203 24.724 -0.963 1.00 0.00 C ATOM 431 SG CYS B 107 20.121 25.934 -0.156 1.00 0.00 S ATOM 0 H CYS B 107 22.211 22.202 -1.856 1.00 0.00 H new ATOM 0 HA CYS B 107 20.365 23.125 0.236 1.00 0.00 H new ATOM 0 HB2 CYS B 107 22.217 24.850 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS B 107 21.235 24.939 -2.031 1.00 0.00 H new ATOM 436 N GLY B 108 18.402 23.198 -1.351 1.00 0.00 N ATOM 437 CA GLY B 108 17.208 23.041 -2.189 1.00 0.00 C ATOM 438 C GLY B 108 17.012 21.608 -2.692 1.00 0.00 C ATOM 439 O GLY B 108 17.139 20.647 -1.932 1.00 0.00 O ATOM 0 H GLY B 108 18.195 23.590 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.329 23.343 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.280 23.713 -3.044 1.00 0.00 H new ATOM 443 N SER B 109 16.754 21.465 -3.992 1.00 0.00 N ATOM 444 CA SER B 109 16.550 20.169 -4.660 1.00 0.00 C ATOM 445 C SER B 109 17.712 19.187 -4.466 1.00 0.00 C ATOM 446 O SER B 109 17.467 17.986 -4.377 1.00 0.00 O ATOM 447 CB SER B 109 16.339 20.379 -6.163 1.00 0.00 C ATOM 448 OG SER B 109 15.268 21.284 -6.396 1.00 0.00 O ATOM 0 H SER B 109 16.678 22.259 -4.627 1.00 0.00 H new ATOM 0 HA SER B 109 15.668 19.730 -4.194 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.253 20.765 -6.614 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.126 19.424 -6.643 1.00 0.00 H new ATOM 0 HG SER B 109 15.148 21.408 -7.361 1.00 0.00 H new ATOM 454 N HIS B 110 18.959 19.661 -4.335 1.00 0.00 N ATOM 455 CA HIS B 110 20.115 18.791 -4.091 1.00 0.00 C ATOM 456 C HIS B 110 20.142 18.220 -2.665 1.00 0.00 C ATOM 457 O HIS B 110 20.601 17.096 -2.457 1.00 0.00 O ATOM 458 CB HIS B 110 21.408 19.565 -4.388 1.00 0.00 C ATOM 459 CG HIS B 110 22.552 18.678 -4.802 1.00 0.00 C ATOM 460 ND1 HIS B 110 22.853 17.423 -4.318 1.00 0.00 N ATOM 461 CD2 HIS B 110 23.464 18.957 -5.783 1.00 0.00 C ATOM 462 CE1 HIS B 110 23.931 16.961 -4.979 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.339 17.864 -5.892 1.00 0.00 N ATOM 0 H HIS B 110 19.193 20.652 -4.395 1.00 0.00 H new ATOM 0 HA HIS B 110 20.031 17.936 -4.761 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.215 20.290 -5.178 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.697 20.129 -3.501 1.00 0.00 H new ATOM 0 HD1 HIS B 110 22.346 16.929 -3.584 1.00 0.00 H new ATOM 0 HD2 HIS B 110 23.504 19.861 -6.372 1.00 0.00 H new ATOM 0 HE1 HIS B 110 24.401 16.005 -4.803 1.00 0.00 H new ATOM 471 N LEU B 111 19.624 18.968 -1.684 1.00 0.00 N ATOM 472 CA LEU B 111 19.480 18.526 -0.292 1.00 0.00 C ATOM 473 C LEU B 111 18.306 17.540 -0.149 1.00 0.00 C ATOM 474 O LEU B 111 18.439 16.506 0.510 1.00 0.00 O ATOM 475 CB LEU B 111 19.366 19.790 0.590 1.00 0.00 C ATOM 476 CG LEU B 111 19.369 19.609 2.122 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.005 19.207 2.675 1.00 0.00 C ATOM 478 CD2 LEU B 111 20.404 18.596 2.604 1.00 0.00 C ATOM 0 H LEU B 111 19.286 19.918 -1.839 1.00 0.00 H new ATOM 0 HA LEU B 111 20.350 17.962 0.044 1.00 0.00 H new ATOM 0 HB2 LEU B 111 20.191 20.453 0.331 1.00 0.00 H new ATOM 0 HB3 LEU B 111 18.445 20.305 0.317 1.00 0.00 H new ATOM 0 HG LEU B 111 19.634 20.594 2.505 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.070 19.095 3.757 1.00 0.00 H new ATOM 0 HD12 LEU B 111 17.273 19.978 2.433 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.696 18.261 2.230 1.00 0.00 H new ATOM 0 HD21 LEU B 111 20.355 18.515 3.690 1.00 0.00 H new ATOM 0 HD22 LEU B 111 20.197 17.623 2.158 1.00 0.00 H new ATOM 0 HD23 LEU B 111 21.400 18.925 2.309 1.00 0.00 H new ATOM 490 N VAL B 112 17.189 17.804 -0.838 1.00 0.00 N ATOM 491 CA VAL B 112 16.061 16.854 -0.944 1.00 0.00 C ATOM 492 C VAL B 112 16.507 15.565 -1.649 1.00 0.00 C ATOM 493 O VAL B 112 16.223 14.472 -1.167 1.00 0.00 O ATOM 494 CB VAL B 112 14.854 17.492 -1.657 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.678 16.512 -1.782 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.348 18.719 -0.887 1.00 0.00 C ATOM 0 H VAL B 112 17.036 18.679 -1.339 1.00 0.00 H new ATOM 0 HA VAL B 112 15.741 16.596 0.065 1.00 0.00 H new ATOM 0 HB VAL B 112 15.204 17.776 -2.649 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.848 17.003 -2.291 1.00 0.00 H new ATOM 0 HG12 VAL B 112 13.991 15.640 -2.356 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.359 16.197 -0.788 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.496 19.151 -1.411 1.00 0.00 H new ATOM 0 HG22 VAL B 112 14.044 18.419 0.116 1.00 0.00 H new ATOM 0 HG23 VAL B 112 15.145 19.459 -0.818 1.00 0.00 H new ATOM 506 N GLU B 113 17.274 15.662 -2.735 1.00 0.00 N ATOM 507 CA GLU B 113 17.843 14.492 -3.414 1.00 0.00 C ATOM 508 C GLU B 113 18.795 13.713 -2.493 1.00 0.00 C ATOM 509 O GLU B 113 18.719 12.487 -2.447 1.00 0.00 O ATOM 510 CB GLU B 113 18.523 14.933 -4.719 1.00 0.00 C ATOM 511 CG GLU B 113 19.038 13.749 -5.544 1.00 0.00 C ATOM 512 CD GLU B 113 19.539 14.218 -6.925 1.00 0.00 C ATOM 513 OE1 GLU B 113 20.722 14.618 -7.044 1.00 0.00 O ATOM 514 OE2 GLU B 113 18.752 14.193 -7.904 1.00 0.00 O ATOM 0 H GLU B 113 17.520 16.551 -3.170 1.00 0.00 H new ATOM 0 HA GLU B 113 17.038 13.803 -3.668 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.815 15.507 -5.317 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.355 15.597 -4.485 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.847 13.252 -5.009 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.242 13.015 -5.671 1.00 0.00 H new ATOM 521 N ALA B 114 19.623 14.392 -1.693 1.00 0.00 N ATOM 522 CA ALA B 114 20.532 13.736 -0.751 1.00 0.00 C ATOM 523 C ALA B 114 19.792 12.943 0.342 1.00 0.00 C ATOM 524 O ALA B 114 20.137 11.785 0.580 1.00 0.00 O ATOM 525 CB ALA B 114 21.481 14.774 -0.148 1.00 0.00 C ATOM 0 H ALA B 114 19.681 15.410 -1.681 1.00 0.00 H new ATOM 0 HA ALA B 114 21.112 12.999 -1.306 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.157 14.285 0.553 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.060 15.243 -0.943 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.903 15.535 0.377 1.00 0.00 H new ATOM 531 N LEU B 115 18.749 13.501 0.976 1.00 0.00 N ATOM 532 CA LEU B 115 17.996 12.760 2.003 1.00 0.00 C ATOM 533 C LEU B 115 17.224 11.581 1.389 1.00 0.00 C ATOM 534 O LEU B 115 17.281 10.477 1.937 1.00 0.00 O ATOM 535 CB LEU B 115 17.188 13.702 2.922 1.00 0.00 C ATOM 536 CG LEU B 115 16.049 14.527 2.293 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.704 13.795 2.309 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.867 15.842 3.047 1.00 0.00 C ATOM 0 H LEU B 115 18.411 14.447 0.801 1.00 0.00 H new ATOM 0 HA LEU B 115 18.699 12.287 2.688 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.760 13.100 3.724 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.888 14.398 3.385 1.00 0.00 H new ATOM 0 HG LEU B 115 16.342 14.700 1.257 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.941 14.426 1.853 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.789 12.865 1.747 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.423 13.573 3.338 1.00 0.00 H new ATOM 0 HD21 LEU B 115 15.059 16.414 2.591 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.621 15.633 4.088 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.791 16.419 3.001 1.00 0.00 H new ATOM 550 N TYR B 116 16.633 11.755 0.199 1.00 0.00 N ATOM 551 CA TYR B 116 15.993 10.666 -0.550 1.00 0.00 C ATOM 552 C TYR B 116 16.981 9.555 -0.956 1.00 0.00 C ATOM 553 O TYR B 116 16.653 8.376 -0.844 1.00 0.00 O ATOM 554 CB TYR B 116 15.276 11.229 -1.790 1.00 0.00 C ATOM 555 CG TYR B 116 13.811 11.574 -1.568 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.446 12.716 -0.829 1.00 0.00 C ATOM 557 CD2 TYR B 116 12.802 10.750 -2.111 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.091 13.038 -0.624 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.443 11.073 -1.923 1.00 0.00 C ATOM 560 CZ TYR B 116 11.085 12.219 -1.175 1.00 0.00 C ATOM 561 OH TYR B 116 9.775 12.512 -0.947 1.00 0.00 O ATOM 0 H TYR B 116 16.585 12.658 -0.272 1.00 0.00 H new ATOM 0 HA TYR B 116 15.264 10.205 0.117 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.801 12.125 -2.122 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.346 10.500 -2.597 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.214 13.352 -0.415 1.00 0.00 H new ATOM 0 HD2 TYR B 116 13.072 9.868 -2.673 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.823 13.910 -0.046 1.00 0.00 H new ATOM 0 HE2 TYR B 116 10.675 10.445 -2.350 1.00 0.00 H new ATOM 0 HH TYR B 116 9.209 11.851 -1.398 1.00 0.00 H new ATOM 571 N LEU B 117 18.203 9.894 -1.381 1.00 0.00 N ATOM 572 CA LEU B 117 19.240 8.907 -1.718 1.00 0.00 C ATOM 573 C LEU B 117 19.732 8.125 -0.487 1.00 0.00 C ATOM 574 O LEU B 117 19.979 6.921 -0.588 1.00 0.00 O ATOM 575 CB LEU B 117 20.418 9.601 -2.430 1.00 0.00 C ATOM 576 CG LEU B 117 20.173 9.950 -3.909 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.342 10.795 -4.429 1.00 0.00 C ATOM 578 CD2 LEU B 117 20.068 8.706 -4.795 1.00 0.00 C ATOM 0 H LEU B 117 18.503 10.861 -1.502 1.00 0.00 H new ATOM 0 HA LEU B 117 18.790 8.178 -2.392 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.659 10.518 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.293 8.954 -2.366 1.00 0.00 H new ATOM 0 HG LEU B 117 19.228 10.491 -3.957 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.173 11.045 -5.476 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.416 11.712 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU B 117 22.269 10.230 -4.336 1.00 0.00 H new ATOM 0 HD21 LEU B 117 19.895 9.008 -5.828 1.00 0.00 H new ATOM 0 HD22 LEU B 117 20.995 8.137 -4.734 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.239 8.086 -4.455 1.00 0.00 H new ATOM 590 N VAL B 118 19.850 8.775 0.678 1.00 0.00 N ATOM 591 CA VAL B 118 20.282 8.122 1.928 1.00 0.00 C ATOM 592 C VAL B 118 19.184 7.230 2.533 1.00 0.00 C ATOM 593 O VAL B 118 19.475 6.097 2.925 1.00 0.00 O ATOM 594 CB VAL B 118 20.810 9.163 2.937 1.00 0.00 C ATOM 595 CG1 VAL B 118 21.167 8.544 4.291 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.103 9.793 2.402 1.00 0.00 C ATOM 0 H VAL B 118 19.649 9.769 0.784 1.00 0.00 H new ATOM 0 HA VAL B 118 21.107 7.454 1.680 1.00 0.00 H new ATOM 0 HB VAL B 118 20.010 9.892 3.066 1.00 0.00 H new ATOM 0 HG11 VAL B 118 21.533 9.322 4.961 1.00 0.00 H new ATOM 0 HG12 VAL B 118 20.281 8.079 4.724 1.00 0.00 H new ATOM 0 HG13 VAL B 118 21.942 7.790 4.153 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.473 10.528 3.117 1.00 0.00 H new ATOM 0 HG22 VAL B 118 22.854 9.016 2.259 1.00 0.00 H new ATOM 0 HG23 VAL B 118 21.902 10.283 1.450 1.00 0.00 H new ATOM 606 N CYS B 119 17.929 7.690 2.596 1.00 0.00 N ATOM 607 CA CYS B 119 16.830 6.949 3.237 1.00 0.00 C ATOM 608 C CYS B 119 16.064 5.986 2.302 1.00 0.00 C ATOM 609 O CYS B 119 15.357 5.092 2.778 1.00 0.00 O ATOM 610 CB CYS B 119 15.887 7.955 3.899 1.00 0.00 C ATOM 611 SG CYS B 119 14.704 8.755 2.787 1.00 0.00 S ATOM 0 H CYS B 119 17.644 8.588 2.204 1.00 0.00 H new ATOM 0 HA CYS B 119 17.278 6.290 3.981 1.00 0.00 H new ATOM 0 HB2 CYS B 119 15.332 7.444 4.686 1.00 0.00 H new ATOM 0 HB3 CYS B 119 16.487 8.727 4.381 1.00 0.00 H new