USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 ILE N :NH3+ -169:sc= -0.831 (180deg=-1.13) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.83! X(o=-2.8!,f=-2.5) USER MOD Single : A 16 SER OG : rot 84:sc= 0.976 USER MOD Single : A 18 ASN : amide:sc= -0.118 K(o=-0.12,f=-0.93) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.923 4.325 -0.375 1.00 0.00 N ATOM 2 CA ILE A 1 -0.583 2.990 0.101 1.00 0.00 C ATOM 3 C ILE A 1 0.242 2.231 -0.933 1.00 0.00 C ATOM 4 O ILE A 1 0.002 1.052 -1.190 1.00 0.00 O ATOM 5 CB ILE A 1 -1.845 2.172 0.434 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.868 3.047 1.162 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.482 0.959 1.277 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.349 3.635 2.455 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.318 4.883 0.409 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.067 4.793 -0.736 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.626 4.253 -1.138 1.00 0.00 H new ATOM 0 HA ILE A 1 0.006 3.120 1.009 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.291 1.823 -0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.176 3.858 0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.757 2.453 1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.384 0.391 1.504 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.785 0.328 0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.016 1.288 2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -3.127 4.243 2.916 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -2.068 2.830 3.134 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.478 4.256 2.248 1.00 0.00 H new ATOM 20 N SER A 2 1.217 2.916 -1.522 1.00 0.00 N ATOM 21 CA SER A 2 2.078 2.308 -2.530 1.00 0.00 C ATOM 22 C SER A 2 3.187 3.268 -2.949 1.00 0.00 C ATOM 23 O SER A 2 2.961 4.471 -3.087 1.00 0.00 O ATOM 24 CB SER A 2 1.255 1.896 -3.752 1.00 0.00 C ATOM 25 OG SER A 2 2.055 1.874 -4.922 1.00 0.00 O ATOM 0 H SER A 2 1.431 3.892 -1.319 1.00 0.00 H new ATOM 0 HA SER A 2 2.536 1.421 -2.093 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.821 0.910 -3.586 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.426 2.591 -3.887 1.00 0.00 H new ATOM 0 HG SER A 2 1.506 1.606 -5.689 1.00 0.00 H new ATOM 31 N ILE A 3 4.384 2.728 -3.150 1.00 0.00 N ATOM 32 CA ILE A 3 5.528 3.536 -3.555 1.00 0.00 C ATOM 33 C ILE A 3 5.795 3.401 -5.050 1.00 0.00 C ATOM 34 O ILE A 3 5.556 2.348 -5.641 1.00 0.00 O ATOM 35 CB ILE A 3 6.798 3.142 -2.779 1.00 0.00 C ATOM 36 CG1 ILE A 3 6.504 3.066 -1.280 1.00 0.00 C ATOM 37 CG2 ILE A 3 7.917 4.135 -3.055 1.00 0.00 C ATOM 38 CD1 ILE A 3 7.700 2.657 -0.449 1.00 0.00 C ATOM 0 H ILE A 3 4.587 1.735 -3.039 1.00 0.00 H new ATOM 0 HA ILE A 3 5.280 4.572 -3.326 1.00 0.00 H new ATOM 0 HB ILE A 3 7.121 2.157 -3.117 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.150 4.038 -0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.695 2.355 -1.112 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.808 3.843 -2.499 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.141 4.143 -4.122 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.605 5.131 -2.742 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.418 2.624 0.603 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.042 1.671 -0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.503 3.381 -0.587 1.00 0.00 H new ATOM 50 N ASP A 4 6.295 4.473 -5.655 1.00 0.00 N ATOM 51 CA ASP A 4 6.598 4.473 -7.081 1.00 0.00 C ATOM 52 C ASP A 4 7.763 3.537 -7.389 1.00 0.00 C ATOM 53 O ASP A 4 8.576 3.213 -6.523 1.00 0.00 O ATOM 54 CB ASP A 4 6.927 5.890 -7.554 1.00 0.00 C ATOM 55 CG ASP A 4 7.867 6.612 -6.609 1.00 0.00 C ATOM 56 OD1 ASP A 4 9.048 6.214 -6.527 1.00 0.00 O ATOM 57 OD2 ASP A 4 7.422 7.576 -5.952 1.00 0.00 O ATOM 0 H ASP A 4 6.499 5.352 -5.180 1.00 0.00 H new ATOM 0 HA ASP A 4 5.717 4.115 -7.615 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.378 5.843 -8.545 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.004 6.461 -7.650 1.00 0.00 H new ATOM 62 N PRO A 5 7.847 3.092 -8.652 1.00 0.00 N ATOM 63 CA PRO A 5 8.909 2.187 -9.103 1.00 0.00 C ATOM 64 C PRO A 5 10.271 2.869 -9.149 1.00 0.00 C ATOM 65 O PRO A 5 10.384 4.091 -9.053 1.00 0.00 O ATOM 66 CB PRO A 5 8.461 1.790 -10.511 1.00 0.00 C ATOM 67 CG PRO A 5 7.601 2.917 -10.968 1.00 0.00 C ATOM 68 CD PRO A 5 6.913 3.438 -9.736 1.00 0.00 C ATOM 0 HA PRO A 5 9.039 1.341 -8.428 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.315 1.650 -11.173 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.909 0.850 -10.500 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.198 3.697 -11.441 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.875 2.579 -11.707 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.745 4.513 -9.794 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.939 2.971 -9.592 1.00 0.00 H new ATOM 76 N PRO A 6 11.333 2.063 -9.301 1.00 0.00 N ATOM 77 CA PRO A 6 12.708 2.568 -9.365 1.00 0.00 C ATOM 78 C PRO A 6 12.984 3.336 -10.653 1.00 0.00 C ATOM 79 O PRO A 6 12.131 3.413 -11.537 1.00 0.00 O ATOM 80 CB PRO A 6 13.556 1.295 -9.309 1.00 0.00 C ATOM 81 CG PRO A 6 12.668 0.224 -9.842 1.00 0.00 C ATOM 82 CD PRO A 6 11.273 0.597 -9.422 1.00 0.00 C ATOM 0 HA PRO A 6 12.921 3.274 -8.562 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.460 1.395 -9.910 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.873 1.075 -8.290 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.744 0.158 -10.927 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.949 -0.751 -9.443 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.534 0.285 -10.160 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.999 0.127 -8.478 1.00 0.00 H new ATOM 90 N CYS A 7 14.181 3.905 -10.752 1.00 0.00 N ATOM 91 CA CYS A 7 14.570 4.668 -11.932 1.00 0.00 C ATOM 92 C CYS A 7 14.878 3.739 -13.103 1.00 0.00 C ATOM 93 O CYS A 7 14.779 2.518 -12.983 1.00 0.00 O ATOM 94 CB CYS A 7 15.790 5.538 -11.622 1.00 0.00 C ATOM 95 SG CYS A 7 15.379 7.196 -10.988 1.00 0.00 S ATOM 0 H CYS A 7 14.898 3.852 -10.029 1.00 0.00 H new ATOM 0 HA CYS A 7 13.735 5.311 -12.211 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.412 5.024 -10.889 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.387 5.645 -12.528 1.00 0.00 H new ATOM 100 N ARG A 8 15.252 4.327 -14.234 1.00 0.00 N ATOM 101 CA ARG A 8 15.574 3.553 -15.427 1.00 0.00 C ATOM 102 C ARG A 8 16.630 2.496 -15.121 1.00 0.00 C ATOM 103 O ARG A 8 17.156 2.432 -14.010 1.00 0.00 O ATOM 104 CB ARG A 8 16.069 4.476 -16.542 1.00 0.00 C ATOM 105 CG ARG A 8 14.948 5.104 -17.356 1.00 0.00 C ATOM 106 CD ARG A 8 15.410 5.455 -18.761 1.00 0.00 C ATOM 107 NE ARG A 8 15.359 4.303 -19.658 1.00 0.00 N ATOM 108 CZ ARG A 8 15.714 4.351 -20.937 1.00 0.00 C ATOM 109 NH1 ARG A 8 16.143 5.488 -21.467 1.00 0.00 N ATOM 110 NH2 ARG A 8 15.639 3.260 -21.689 1.00 0.00 N ATOM 0 H ARG A 8 15.340 5.337 -14.350 1.00 0.00 H new ATOM 0 HA ARG A 8 14.666 3.049 -15.758 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.676 5.268 -16.104 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.718 3.909 -17.210 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.106 4.414 -17.410 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.592 6.003 -16.854 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.784 6.253 -19.160 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.429 5.839 -18.722 1.00 0.00 H new ATOM 0 HE ARG A 8 15.033 3.413 -19.281 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.201 6.329 -20.892 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.415 5.522 -22.449 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.309 2.384 -21.285 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.912 3.298 -22.671 1.00 0.00 H new ATOM 124 N PHE A 9 16.936 1.667 -16.114 1.00 0.00 N ATOM 125 CA PHE A 9 17.929 0.612 -15.951 1.00 0.00 C ATOM 126 C PHE A 9 19.275 1.192 -15.528 1.00 0.00 C ATOM 127 O PHE A 9 19.894 1.959 -16.267 1.00 0.00 O ATOM 128 CB PHE A 9 18.087 -0.175 -17.254 1.00 0.00 C ATOM 129 CG PHE A 9 19.143 -1.241 -17.186 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.069 -2.249 -16.239 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.210 -1.235 -18.070 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.040 -3.230 -16.174 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.184 -2.213 -18.011 1.00 0.00 C ATOM 134 CZ PHE A 9 21.098 -3.213 -17.062 1.00 0.00 C ATOM 0 H PHE A 9 16.510 1.706 -17.040 1.00 0.00 H new ATOM 0 HA PHE A 9 17.581 -0.061 -15.168 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.133 -0.636 -17.509 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.332 0.517 -18.060 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.243 -2.268 -15.543 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.281 -0.456 -18.815 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.972 -4.009 -15.430 1.00 0.00 H new ATOM 0 HE2 PHE A 9 22.011 -2.196 -18.705 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.857 -3.980 -17.014 1.00 0.00 H new ATOM 144 N CYS A 10 19.724 0.821 -14.333 1.00 0.00 N ATOM 145 CA CYS A 10 20.996 1.304 -13.809 1.00 0.00 C ATOM 146 C CYS A 10 20.957 2.814 -13.593 1.00 0.00 C ATOM 147 O CYS A 10 21.978 3.493 -13.697 1.00 0.00 O ATOM 148 CB CYS A 10 22.135 0.944 -14.765 1.00 0.00 C ATOM 149 SG CYS A 10 22.879 -0.689 -14.453 1.00 0.00 S ATOM 0 H CYS A 10 19.225 0.187 -13.709 1.00 0.00 H new ATOM 0 HA CYS A 10 21.171 0.821 -12.848 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.759 0.971 -15.788 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.912 1.705 -14.691 1.00 0.00 H new ATOM 154 N TYR A 11 19.771 3.332 -13.292 1.00 0.00 N ATOM 155 CA TYR A 11 19.598 4.762 -13.063 1.00 0.00 C ATOM 156 C TYR A 11 19.174 5.036 -11.623 1.00 0.00 C ATOM 157 O TYR A 11 18.903 4.111 -10.857 1.00 0.00 O ATOM 158 CB TYR A 11 18.558 5.332 -14.030 1.00 0.00 C ATOM 159 CG TYR A 11 19.140 5.771 -15.354 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.051 4.973 -16.035 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.777 6.985 -15.926 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.585 5.371 -17.245 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.305 7.390 -17.137 1.00 0.00 C ATOM 164 CZ TYR A 11 20.209 6.580 -17.792 1.00 0.00 C ATOM 165 OH TYR A 11 20.738 6.979 -18.998 1.00 0.00 O ATOM 0 H TYR A 11 18.916 2.784 -13.201 1.00 0.00 H new ATOM 0 HA TYR A 11 20.556 5.251 -13.240 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.791 4.579 -14.211 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.064 6.182 -13.560 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.347 4.025 -15.611 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.070 7.622 -15.415 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.293 4.739 -17.760 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.011 8.336 -17.568 1.00 0.00 H new ATOM 0 HH TYR A 11 20.369 7.853 -19.244 1.00 0.00 H new ATOM 175 N HIS A 12 19.119 6.314 -11.262 1.00 0.00 N ATOM 176 CA HIS A 12 18.728 6.712 -9.915 1.00 0.00 C ATOM 177 C HIS A 12 18.381 8.197 -9.866 1.00 0.00 C ATOM 178 O HIS A 12 18.902 8.992 -10.648 1.00 0.00 O ATOM 179 CB HIS A 12 19.850 6.405 -8.923 1.00 0.00 C ATOM 180 CG HIS A 12 21.072 7.250 -9.122 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.310 6.723 -9.422 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.239 8.591 -9.063 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.187 7.704 -9.538 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.563 8.848 -9.325 1.00 0.00 N ATOM 0 H HIS A 12 19.340 7.092 -11.884 1.00 0.00 H new ATOM 0 HA HIS A 12 17.842 6.141 -9.637 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.478 6.552 -7.909 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.126 5.354 -9.013 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.474 9.323 -8.850 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.236 7.590 -9.768 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.994 9.772 -9.351 1.00 0.00 H new ATOM 192 N ARG A 13 17.497 8.563 -8.943 1.00 0.00 N ATOM 193 CA ARG A 13 17.079 9.951 -8.794 1.00 0.00 C ATOM 194 C ARG A 13 18.213 10.803 -8.230 1.00 0.00 C ATOM 195 O ARG A 13 18.692 10.561 -7.122 1.00 0.00 O ATOM 196 CB ARG A 13 15.855 10.043 -7.881 1.00 0.00 C ATOM 197 CG ARG A 13 14.982 11.256 -8.153 1.00 0.00 C ATOM 198 CD ARG A 13 13.803 11.320 -7.195 1.00 0.00 C ATOM 199 NE ARG A 13 14.221 11.641 -5.833 1.00 0.00 N ATOM 200 CZ ARG A 13 13.468 11.421 -4.762 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.264 10.882 -4.893 1.00 0.00 N ATOM 202 NH2 ARG A 13 13.919 11.740 -3.555 1.00 0.00 N ATOM 0 H ARG A 13 17.057 7.917 -8.288 1.00 0.00 H new ATOM 0 HA ARG A 13 16.817 10.333 -9.781 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.255 9.141 -8.000 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.188 10.071 -6.843 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.578 12.163 -8.059 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.617 11.220 -9.179 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.094 12.071 -7.543 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.281 10.363 -7.198 1.00 0.00 H new ATOM 0 HE ARG A 13 15.142 12.057 -5.697 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.914 10.635 -5.819 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.688 10.714 -4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.845 12.155 -3.450 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.340 11.571 -2.733 1.00 0.00 H new ATOM 216 N ASP A 14 18.637 11.799 -8.999 1.00 0.00 N ATOM 217 CA ASP A 14 19.714 12.687 -8.576 1.00 0.00 C ATOM 218 C ASP A 14 19.174 13.822 -7.712 1.00 0.00 C ATOM 219 O ASP A 14 17.997 13.840 -7.357 1.00 0.00 O ATOM 220 CB ASP A 14 20.441 13.258 -9.794 1.00 0.00 C ATOM 221 CG ASP A 14 19.631 14.324 -10.505 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.546 13.993 -11.028 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.082 15.488 -10.540 1.00 0.00 O ATOM 0 H ASP A 14 18.252 12.012 -9.919 1.00 0.00 H new ATOM 0 HA ASP A 14 20.419 12.106 -7.982 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.395 13.681 -9.479 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.665 12.451 -10.491 1.00 0.00 H new ATOM 228 N GLY A 15 20.045 14.769 -7.376 1.00 0.00 N ATOM 229 CA GLY A 15 19.638 15.895 -6.555 1.00 0.00 C ATOM 230 C GLY A 15 18.631 16.787 -7.254 1.00 0.00 C ATOM 231 O GLY A 15 17.831 17.459 -6.604 1.00 0.00 O ATOM 0 H GLY A 15 21.025 14.777 -7.658 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.207 15.525 -5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.516 16.483 -6.288 1.00 0.00 H new ATOM 235 N SER A 16 18.672 16.796 -8.582 1.00 0.00 N ATOM 236 CA SER A 16 17.760 17.618 -9.370 1.00 0.00 C ATOM 237 C SER A 16 16.360 17.012 -9.386 1.00 0.00 C ATOM 238 O SER A 16 15.370 17.715 -9.583 1.00 0.00 O ATOM 239 CB SER A 16 18.281 17.767 -10.801 1.00 0.00 C ATOM 240 OG SER A 16 19.649 18.134 -10.810 1.00 0.00 O ATOM 0 H SER A 16 19.327 16.244 -9.136 1.00 0.00 H new ATOM 0 HA SER A 16 17.705 18.603 -8.907 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.150 16.828 -11.339 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.696 18.521 -11.328 1.00 0.00 H new ATOM 0 HG SER A 16 20.204 17.331 -10.718 1.00 0.00 H new ATOM 246 N GLY A 17 16.287 15.701 -9.178 1.00 0.00 N ATOM 247 CA GLY A 17 15.005 15.021 -9.173 1.00 0.00 C ATOM 248 C GLY A 17 14.749 14.256 -10.457 1.00 0.00 C ATOM 249 O GLY A 17 13.605 14.122 -10.890 1.00 0.00 O ATOM 0 H GLY A 17 17.093 15.098 -9.013 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.966 14.332 -8.329 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.210 15.752 -9.025 1.00 0.00 H new ATOM 253 N ASN A 18 15.817 13.754 -11.067 1.00 0.00 N ATOM 254 CA ASN A 18 15.703 13.000 -12.311 1.00 0.00 C ATOM 255 C ASN A 18 16.559 11.738 -12.262 1.00 0.00 C ATOM 256 O ASN A 18 17.528 11.661 -11.506 1.00 0.00 O ATOM 257 CB ASN A 18 16.122 13.869 -13.498 1.00 0.00 C ATOM 258 CG ASN A 18 14.956 14.633 -14.095 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.843 14.115 -14.189 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.207 15.872 -14.503 1.00 0.00 N ATOM 0 H ASN A 18 16.771 13.855 -10.721 1.00 0.00 H new ATOM 0 HA ASN A 18 14.661 12.706 -12.435 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.888 14.574 -13.176 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.571 13.239 -14.266 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.462 16.435 -14.914 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.145 16.261 -14.406 1.00 0.00 H new ATOM 267 N CYS A 19 16.196 10.752 -13.075 1.00 0.00 N ATOM 268 CA CYS A 19 16.929 9.493 -13.126 1.00 0.00 C ATOM 269 C CYS A 19 18.166 9.620 -14.011 1.00 0.00 C ATOM 270 O CYS A 19 18.097 10.145 -15.122 1.00 0.00 O ATOM 271 CB CYS A 19 16.027 8.374 -13.650 1.00 0.00 C ATOM 272 SG CYS A 19 14.497 8.141 -12.689 1.00 0.00 S ATOM 0 H CYS A 19 15.398 10.801 -13.708 1.00 0.00 H new ATOM 0 HA CYS A 19 17.251 9.247 -12.114 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.764 8.589 -14.686 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.588 7.440 -13.651 1.00 0.00 H new ATOM 277 N VAL A 20 19.298 9.135 -13.510 1.00 0.00 N ATOM 278 CA VAL A 20 20.550 9.192 -14.254 1.00 0.00 C ATOM 279 C VAL A 20 21.382 7.934 -14.029 1.00 0.00 C ATOM 280 O VAL A 20 21.376 7.361 -12.939 1.00 0.00 O ATOM 281 CB VAL A 20 21.384 10.424 -13.855 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.684 11.705 -14.282 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.649 10.425 -12.357 1.00 0.00 C ATOM 0 H VAL A 20 19.373 8.698 -12.591 1.00 0.00 H new ATOM 0 HA VAL A 20 20.288 9.266 -15.309 1.00 0.00 H new ATOM 0 HB VAL A 20 22.343 10.374 -14.371 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.289 12.564 -13.991 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.551 11.704 -15.364 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.710 11.766 -13.797 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.239 11.302 -12.093 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.701 10.450 -11.820 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.197 9.523 -12.084 1.00 0.00 H new ATOM 293 N TYR A 21 22.096 7.511 -15.065 1.00 0.00 N ATOM 294 CA TYR A 21 22.932 6.319 -14.981 1.00 0.00 C ATOM 295 C TYR A 21 23.882 6.402 -13.790 1.00 0.00 C ATOM 296 O TYR A 21 24.664 7.346 -13.670 1.00 0.00 O ATOM 297 CB TYR A 21 23.731 6.139 -16.273 1.00 0.00 C ATOM 298 CG TYR A 21 24.719 4.996 -16.220 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.289 3.676 -16.284 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.083 5.235 -16.105 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.188 2.628 -16.234 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.989 4.194 -16.056 1.00 0.00 C ATOM 303 CZ TYR A 21 26.537 2.892 -16.121 1.00 0.00 C ATOM 304 OH TYR A 21 27.437 1.852 -16.072 1.00 0.00 O ATOM 0 H TYR A 21 22.113 7.975 -15.973 1.00 0.00 H new ATOM 0 HA TYR A 21 22.279 5.457 -14.842 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.039 5.972 -17.098 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.268 7.062 -16.490 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.234 3.466 -16.374 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.441 6.253 -16.053 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.836 1.608 -16.283 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.046 4.398 -15.967 1.00 0.00 H new ATOM 0 HH TYR A 21 28.346 2.210 -15.993 1.00 0.00 H new ATOM 314 N ASP A 22 23.808 5.408 -12.913 1.00 0.00 N ATOM 315 CA ASP A 22 24.661 5.366 -11.731 1.00 0.00 C ATOM 316 C ASP A 22 26.118 5.138 -12.121 1.00 0.00 C ATOM 317 O ASP A 22 26.600 4.005 -12.124 1.00 0.00 O ATOM 318 CB ASP A 22 24.196 4.263 -10.779 1.00 0.00 C ATOM 319 CG ASP A 22 24.592 4.534 -9.341 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.458 5.406 -9.119 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.036 3.875 -8.437 1.00 0.00 O ATOM 0 H ASP A 22 23.166 4.620 -12.998 1.00 0.00 H new ATOM 0 HA ASP A 22 24.585 6.328 -11.224 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.112 4.166 -10.842 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.620 3.311 -11.096 1.00 0.00 H new ATOM 326 N ALA A 23 26.814 6.221 -12.449 1.00 0.00 N ATOM 327 CA ALA A 23 28.216 6.139 -12.840 1.00 0.00 C ATOM 328 C ALA A 23 29.086 5.688 -11.671 1.00 0.00 C ATOM 329 O ALA A 23 30.228 5.269 -11.861 1.00 0.00 O ATOM 330 CB ALA A 23 28.696 7.483 -13.369 1.00 0.00 C ATOM 0 H ALA A 23 26.430 7.166 -12.452 1.00 0.00 H new ATOM 0 HA ALA A 23 28.304 5.396 -13.633 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.744 7.407 -13.657 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.101 7.766 -14.237 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.587 8.240 -12.592 1.00 0.00 H new ATOM 336 N TYR A 24 28.539 5.778 -10.464 1.00 0.00 N ATOM 337 CA TYR A 24 29.267 5.381 -9.264 1.00 0.00 C ATOM 338 C TYR A 24 29.111 3.887 -9.001 1.00 0.00 C ATOM 339 O TYR A 24 29.617 3.363 -8.010 1.00 0.00 O ATOM 340 CB TYR A 24 28.772 6.178 -8.056 1.00 0.00 C ATOM 341 CG TYR A 24 29.534 7.463 -7.825 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.661 8.410 -8.834 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.125 7.732 -6.596 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.356 9.585 -8.627 1.00 0.00 C ATOM 345 CE2 TYR A 24 30.822 8.905 -6.380 1.00 0.00 C ATOM 346 CZ TYR A 24 30.935 9.828 -7.399 1.00 0.00 C ATOM 347 OH TYR A 24 31.627 10.999 -7.188 1.00 0.00 O ATOM 0 H TYR A 24 27.595 6.122 -10.290 1.00 0.00 H new ATOM 0 HA TYR A 24 30.324 5.594 -9.423 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.716 6.411 -8.193 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.848 5.555 -7.165 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.208 8.224 -9.797 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.038 7.012 -5.796 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.446 10.310 -9.422 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.276 9.098 -5.419 1.00 0.00 H new ATOM 0 HH TYR A 24 31.971 11.015 -6.271 1.00 0.00 H new ATOM 357 N GLY A 25 28.406 3.205 -9.899 1.00 0.00 N ATOM 358 CA GLY A 25 28.195 1.777 -9.748 1.00 0.00 C ATOM 359 C GLY A 25 26.726 1.411 -9.683 1.00 0.00 C ATOM 360 O GLY A 25 26.095 1.524 -8.631 1.00 0.00 O ATOM 0 H GLY A 25 27.977 3.616 -10.728 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.660 1.254 -10.584 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.692 1.433 -8.841 1.00 0.00 H new ATOM 364 N CYS A 26 26.176 0.974 -10.811 1.00 0.00 N ATOM 365 CA CYS A 26 24.771 0.592 -10.881 1.00 0.00 C ATOM 366 C CYS A 26 24.599 -0.902 -10.620 1.00 0.00 C ATOM 367 O CYS A 26 23.628 -1.512 -11.064 1.00 0.00 O ATOM 368 CB CYS A 26 24.190 0.952 -12.249 1.00 0.00 C ATOM 369 SG CYS A 26 24.726 -0.148 -13.598 1.00 0.00 S ATOM 0 H CYS A 26 26.683 0.876 -11.690 1.00 0.00 H new ATOM 0 HA CYS A 26 24.233 1.142 -10.109 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.102 0.929 -12.187 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.474 1.975 -12.495 1.00 0.00 H new ATOM 374 N GLY A 27 25.551 -1.484 -9.896 1.00 0.00 N ATOM 375 CA GLY A 27 25.486 -2.901 -9.589 1.00 0.00 C ATOM 376 C GLY A 27 25.993 -3.764 -10.727 1.00 0.00 C ATOM 377 O GLY A 27 25.969 -4.992 -10.642 1.00 0.00 O ATOM 0 H GLY A 27 26.365 -1.000 -9.517 1.00 0.00 H new ATOM 0 HA2 GLY A 27 26.074 -3.103 -8.694 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.455 -3.174 -9.362 1.00 0.00 H new ATOM 381 N ALA A 28 26.450 -3.122 -11.797 1.00 0.00 N ATOM 382 CA ALA A 28 26.964 -3.840 -12.957 1.00 0.00 C ATOM 383 C ALA A 28 28.437 -4.191 -12.777 1.00 0.00 C ATOM 384 O ALA A 28 29.081 -4.701 -13.694 1.00 0.00 O ATOM 385 CB ALA A 28 26.767 -3.013 -14.219 1.00 0.00 C ATOM 0 H ALA A 28 26.475 -2.106 -11.885 1.00 0.00 H new ATOM 0 HA ALA A 28 26.405 -4.771 -13.054 1.00 0.00 H new ATOM 0 HB1 ALA A 28 27.155 -3.561 -15.077 1.00 0.00 H new ATOM 0 HB2 ALA A 28 25.704 -2.817 -14.364 1.00 0.00 H new ATOM 0 HB3 ALA A 28 27.300 -2.067 -14.121 1.00 0.00 H new ATOM 391 N VAL A 29 28.966 -3.914 -11.589 1.00 0.00 N ATOM 392 CA VAL A 29 30.363 -4.201 -11.289 1.00 0.00 C ATOM 393 C VAL A 29 30.485 -5.273 -10.212 1.00 0.00 C ATOM 394 O VAL A 29 29.495 -5.658 -9.589 1.00 0.00 O ATOM 395 CB VAL A 29 31.109 -2.936 -10.824 1.00 0.00 C ATOM 396 CG1 VAL A 29 30.506 -2.404 -9.533 1.00 0.00 C ATOM 397 CG2 VAL A 29 32.592 -3.225 -10.650 1.00 0.00 C ATOM 0 H VAL A 29 28.448 -3.491 -10.819 1.00 0.00 H new ATOM 0 HA VAL A 29 30.816 -4.563 -12.212 1.00 0.00 H new ATOM 0 HB VAL A 29 31.000 -2.169 -11.591 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.046 -1.510 -9.220 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.457 -2.156 -9.697 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.582 -3.164 -8.756 1.00 0.00 H new ATOM 0 HG21 VAL A 29 33.103 -2.320 -10.321 1.00 0.00 H new ATOM 0 HG22 VAL A 29 32.725 -4.008 -9.904 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.012 -3.554 -11.600 1.00 0.00 H new TER 407 VAL A 29