USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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 Single : A 6 MET CE :methyl -172:sc= 0 (180deg=-0.0964) USER MOD Single : A 12 LYS NZ :NH3+ -179:sc= 0.141 (180deg=0.126) USER MOD Single : A 13 SER OG : rot -57:sc= 0.0475 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 46:sc= 0.489 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.17 X(o=-0.17,f=-0.17) USER MOD Single : A 23 SER OG : rot 180:sc= 1.65 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.932 4.725 4.948 1.00 0.00 N ATOM 11 CA CYS A 2 6.972 5.766 4.470 1.00 0.00 C ATOM 12 C CYS A 2 6.783 5.658 2.951 1.00 0.00 C ATOM 13 O CYS A 2 7.631 6.066 2.179 1.00 0.00 O ATOM 14 CB CYS A 2 7.617 7.106 4.845 1.00 0.00 C ATOM 15 SG CYS A 2 6.350 8.240 5.461 1.00 0.00 S ATOM 0 HA CYS A 2 5.984 5.654 4.917 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.382 6.952 5.606 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.114 7.537 3.976 1.00 0.00 H new ATOM 20 N GLY A 3 5.674 5.108 2.517 1.00 0.00 N ATOM 21 CA GLY A 3 5.422 4.966 1.053 1.00 0.00 C ATOM 22 C GLY A 3 4.401 6.013 0.600 1.00 0.00 C ATOM 23 O GLY A 3 4.631 7.203 0.715 1.00 0.00 O ATOM 0 H GLY A 3 4.932 4.751 3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.353 5.090 0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.052 3.965 0.834 1.00 0.00 H new ATOM 27 N GLY A 4 3.276 5.581 0.086 1.00 0.00 N ATOM 28 CA GLY A 4 2.238 6.550 -0.378 1.00 0.00 C ATOM 29 C GLY A 4 1.132 5.803 -1.131 1.00 0.00 C ATOM 30 O GLY A 4 0.560 4.854 -0.626 1.00 0.00 O ATOM 0 H GLY A 4 3.032 4.598 -0.032 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.815 7.081 0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.691 7.299 -1.027 1.00 0.00 H new ATOM 34 N LEU A 5 0.830 6.225 -2.334 1.00 0.00 N ATOM 35 CA LEU A 5 -0.240 5.542 -3.129 1.00 0.00 C ATOM 36 C LEU A 5 0.369 4.662 -4.233 1.00 0.00 C ATOM 37 O LEU A 5 -0.341 3.980 -4.949 1.00 0.00 O ATOM 38 CB LEU A 5 -1.068 6.674 -3.738 1.00 0.00 C ATOM 39 CG LEU A 5 -1.993 7.260 -2.669 1.00 0.00 C ATOM 40 CD1 LEU A 5 -1.314 8.459 -2.004 1.00 0.00 C ATOM 41 CD2 LEU A 5 -3.301 7.709 -3.324 1.00 0.00 C ATOM 0 H LEU A 5 1.278 7.013 -2.801 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.843 4.880 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.410 7.450 -4.130 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.655 6.299 -4.577 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.204 6.503 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.974 8.875 -1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.382 8.138 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.102 9.220 -2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.963 8.127 -2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.089 8.467 -4.078 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.784 6.853 -3.795 1.00 0.00 H new ATOM 53 N MET A 6 1.673 4.664 -4.372 1.00 0.00 N ATOM 54 CA MET A 6 2.320 3.818 -5.416 1.00 0.00 C ATOM 55 C MET A 6 3.729 3.409 -4.960 1.00 0.00 C ATOM 56 O MET A 6 4.627 3.239 -5.763 1.00 0.00 O ATOM 57 CB MET A 6 2.378 4.704 -6.663 1.00 0.00 C ATOM 58 CG MET A 6 2.253 3.836 -7.918 1.00 0.00 C ATOM 59 SD MET A 6 3.791 3.926 -8.868 1.00 0.00 S ATOM 60 CE MET A 6 4.142 2.151 -8.908 1.00 0.00 C ATOM 0 H MET A 6 2.316 5.217 -3.805 1.00 0.00 H new ATOM 0 HA MET A 6 1.773 2.895 -5.607 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.574 5.440 -6.636 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.316 5.258 -6.684 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.045 2.803 -7.640 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.416 4.177 -8.527 1.00 0.00 H new ATOM 0 HE1 MET A 6 5.133 1.986 -9.330 1.00 0.00 H new ATOM 0 HE2 MET A 6 4.107 1.750 -7.895 1.00 0.00 H new ATOM 0 HE3 MET A 6 3.397 1.647 -9.523 1.00 0.00 H new ATOM 70 N ALA A 7 3.923 3.244 -3.672 1.00 0.00 N ATOM 71 CA ALA A 7 5.266 2.840 -3.159 1.00 0.00 C ATOM 72 C ALA A 7 5.459 1.334 -3.347 1.00 0.00 C ATOM 73 O ALA A 7 4.610 0.545 -2.981 1.00 0.00 O ATOM 74 CB ALA A 7 5.257 3.201 -1.672 1.00 0.00 C ATOM 0 H ALA A 7 3.208 3.372 -2.956 1.00 0.00 H new ATOM 0 HA ALA A 7 6.079 3.339 -3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.215 2.932 -1.226 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.092 4.273 -1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.458 2.656 -1.170 1.00 0.00 H new ATOM 80 N GLY A 8 6.566 0.933 -3.917 1.00 0.00 N ATOM 81 CA GLY A 8 6.819 -0.522 -4.141 1.00 0.00 C ATOM 82 C GLY A 8 6.703 -1.280 -2.816 1.00 0.00 C ATOM 83 O GLY A 8 7.445 -1.036 -1.884 1.00 0.00 O ATOM 0 H GLY A 8 7.309 1.554 -4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.103 -0.918 -4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.812 -0.666 -4.567 1.00 0.00 H new ATOM 87 N CYS A 9 5.773 -2.199 -2.732 1.00 0.00 N ATOM 88 CA CYS A 9 5.599 -2.980 -1.472 1.00 0.00 C ATOM 89 C CYS A 9 6.456 -4.251 -1.522 1.00 0.00 C ATOM 90 O CYS A 9 7.482 -4.335 -0.874 1.00 0.00 O ATOM 91 CB CYS A 9 4.107 -3.325 -1.413 1.00 0.00 C ATOM 92 SG CYS A 9 3.826 -4.583 -0.142 1.00 0.00 S ATOM 0 H CYS A 9 5.127 -2.441 -3.483 1.00 0.00 H new ATOM 0 HA CYS A 9 5.913 -2.422 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.525 -2.431 -1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.769 -3.691 -2.383 1.00 0.00 H new ATOM 97 N ASP A 10 6.040 -5.231 -2.291 1.00 0.00 N ATOM 98 CA ASP A 10 6.817 -6.510 -2.404 1.00 0.00 C ATOM 99 C ASP A 10 7.005 -7.152 -1.019 1.00 0.00 C ATOM 100 O ASP A 10 7.950 -6.861 -0.307 1.00 0.00 O ATOM 101 CB ASP A 10 8.166 -6.112 -3.016 1.00 0.00 C ATOM 102 CG ASP A 10 8.457 -6.992 -4.234 1.00 0.00 C ATOM 103 OD1 ASP A 10 8.020 -6.634 -5.316 1.00 0.00 O ATOM 104 OD2 ASP A 10 9.112 -8.006 -4.063 1.00 0.00 O ATOM 0 H ASP A 10 5.188 -5.199 -2.850 1.00 0.00 H new ATOM 0 HA ASP A 10 6.302 -7.249 -3.018 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.148 -5.062 -3.309 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.959 -6.223 -2.277 1.00 0.00 H new ATOM 109 N GLY A 11 6.109 -8.025 -0.633 1.00 0.00 N ATOM 110 CA GLY A 11 6.225 -8.688 0.703 1.00 0.00 C ATOM 111 C GLY A 11 4.837 -8.870 1.340 1.00 0.00 C ATOM 112 O GLY A 11 4.693 -9.588 2.311 1.00 0.00 O ATOM 0 H GLY A 11 5.300 -8.308 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.710 -9.658 0.593 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.856 -8.088 1.359 1.00 0.00 H new ATOM 116 N LYS A 12 3.819 -8.220 0.809 1.00 0.00 N ATOM 117 CA LYS A 12 2.433 -8.340 1.381 1.00 0.00 C ATOM 118 C LYS A 12 2.395 -7.852 2.840 1.00 0.00 C ATOM 119 O LYS A 12 1.491 -8.182 3.587 1.00 0.00 O ATOM 120 CB LYS A 12 2.072 -9.831 1.293 1.00 0.00 C ATOM 121 CG LYS A 12 2.144 -10.301 -0.164 1.00 0.00 C ATOM 122 CD LYS A 12 2.387 -11.813 -0.206 1.00 0.00 C ATOM 123 CE LYS A 12 3.838 -12.092 -0.611 1.00 0.00 C ATOM 124 NZ LYS A 12 4.564 -12.333 0.670 1.00 0.00 N ATOM 0 H LYS A 12 3.892 -7.607 -0.003 1.00 0.00 H new ATOM 0 HA LYS A 12 1.721 -7.723 0.832 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.756 -10.416 1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.069 -9.995 1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.216 -10.057 -0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.946 -9.779 -0.686 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.181 -12.251 0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.705 -12.281 -0.916 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.903 -12.958 -1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.265 -11.248 -1.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.569 -12.514 0.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.478 -11.496 1.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.153 -13.157 1.152 1.00 0.00 H new ATOM 138 N SER A 13 3.363 -7.062 3.246 1.00 0.00 N ATOM 139 CA SER A 13 3.387 -6.543 4.649 1.00 0.00 C ATOM 140 C SER A 13 4.473 -5.464 4.792 1.00 0.00 C ATOM 141 O SER A 13 5.267 -5.487 5.715 1.00 0.00 O ATOM 142 CB SER A 13 3.712 -7.761 5.522 1.00 0.00 C ATOM 143 OG SER A 13 3.430 -7.455 6.881 1.00 0.00 O ATOM 0 H SER A 13 4.140 -6.754 2.661 1.00 0.00 H new ATOM 0 HA SER A 13 2.442 -6.083 4.937 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.123 -8.620 5.201 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.761 -8.034 5.409 1.00 0.00 H new ATOM 0 HG SER A 13 3.940 -6.663 7.151 1.00 0.00 H new ATOM 149 N THR A 14 4.511 -4.519 3.882 1.00 0.00 N ATOM 150 CA THR A 14 5.544 -3.439 3.959 1.00 0.00 C ATOM 151 C THR A 14 5.085 -2.321 4.905 1.00 0.00 C ATOM 152 O THR A 14 3.907 -2.159 5.165 1.00 0.00 O ATOM 153 CB THR A 14 5.691 -2.918 2.520 1.00 0.00 C ATOM 154 OG1 THR A 14 6.905 -2.187 2.406 1.00 0.00 O ATOM 155 CG2 THR A 14 4.512 -2.006 2.163 1.00 0.00 C ATOM 0 H THR A 14 3.872 -4.450 3.090 1.00 0.00 H new ATOM 0 HA THR A 14 6.492 -3.806 4.353 1.00 0.00 H new ATOM 0 HB THR A 14 5.703 -3.766 1.835 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.002 -1.855 1.489 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.628 -1.644 1.142 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.581 -2.566 2.245 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.487 -1.158 2.848 1.00 0.00 H new ATOM 163 N PHE A 15 6.009 -1.547 5.416 1.00 0.00 N ATOM 164 CA PHE A 15 5.631 -0.437 6.343 1.00 0.00 C ATOM 165 C PHE A 15 5.472 0.873 5.563 1.00 0.00 C ATOM 166 O PHE A 15 6.398 1.345 4.927 1.00 0.00 O ATOM 167 CB PHE A 15 6.785 -0.331 7.346 1.00 0.00 C ATOM 168 CG PHE A 15 6.279 -0.663 8.731 1.00 0.00 C ATOM 169 CD1 PHE A 15 5.259 0.103 9.309 1.00 0.00 C ATOM 170 CD2 PHE A 15 6.828 -1.742 9.435 1.00 0.00 C ATOM 171 CE1 PHE A 15 4.789 -0.209 10.589 1.00 0.00 C ATOM 172 CE2 PHE A 15 6.358 -2.054 10.716 1.00 0.00 C ATOM 173 CZ PHE A 15 5.338 -1.287 11.293 1.00 0.00 C ATOM 0 H PHE A 15 7.008 -1.636 5.232 1.00 0.00 H new ATOM 0 HA PHE A 15 4.681 -0.628 6.843 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.588 -1.014 7.067 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.203 0.676 7.331 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.835 0.935 8.766 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.614 -2.333 8.989 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.002 0.382 11.034 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.782 -2.886 11.259 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.975 -1.527 12.281 1.00 0.00 H new ATOM 183 N CYS A 16 4.303 1.461 5.608 1.00 0.00 N ATOM 184 CA CYS A 16 4.074 2.741 4.871 1.00 0.00 C ATOM 185 C CYS A 16 4.149 3.934 5.836 1.00 0.00 C ATOM 186 O CYS A 16 4.547 3.793 6.978 1.00 0.00 O ATOM 187 CB CYS A 16 2.673 2.608 4.267 1.00 0.00 C ATOM 188 SG CYS A 16 2.743 3.019 2.506 1.00 0.00 S ATOM 0 H CYS A 16 3.496 1.109 6.124 1.00 0.00 H new ATOM 0 HA CYS A 16 4.827 2.917 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.301 1.592 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.978 3.272 4.780 1.00 0.00 H new ATOM 193 N CYS A 17 3.777 5.109 5.381 1.00 0.00 N ATOM 194 CA CYS A 17 3.835 6.318 6.265 1.00 0.00 C ATOM 195 C CYS A 17 2.863 6.168 7.441 1.00 0.00 C ATOM 196 O CYS A 17 3.238 5.738 8.516 1.00 0.00 O ATOM 197 CB CYS A 17 3.422 7.495 5.371 1.00 0.00 C ATOM 198 SG CYS A 17 4.772 7.921 4.244 1.00 0.00 S ATOM 0 H CYS A 17 3.436 5.282 4.436 1.00 0.00 H new ATOM 0 HA CYS A 17 4.827 6.463 6.692 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.530 7.234 4.801 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.166 8.357 5.987 1.00 0.00 H new ATOM 203 N SER A 18 1.618 6.521 7.244 1.00 0.00 N ATOM 204 CA SER A 18 0.610 6.405 8.340 1.00 0.00 C ATOM 205 C SER A 18 -0.804 6.368 7.748 1.00 0.00 C ATOM 206 O SER A 18 -1.445 7.389 7.578 1.00 0.00 O ATOM 207 CB SER A 18 0.810 7.655 9.205 1.00 0.00 C ATOM 208 OG SER A 18 0.774 8.817 8.383 1.00 0.00 O ATOM 0 H SER A 18 1.255 6.887 6.364 1.00 0.00 H new ATOM 0 HA SER A 18 0.733 5.493 8.924 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.031 7.711 9.966 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.764 7.598 9.729 1.00 0.00 H new ATOM 0 HG SER A 18 0.015 8.758 7.766 1.00 0.00 H new ATOM 214 N GLY A 19 -1.291 5.196 7.424 1.00 0.00 N ATOM 215 CA GLY A 19 -2.660 5.085 6.834 1.00 0.00 C ATOM 216 C GLY A 19 -2.592 4.373 5.475 1.00 0.00 C ATOM 217 O GLY A 19 -3.594 3.905 4.970 1.00 0.00 O ATOM 0 H GLY A 19 -0.799 4.311 7.543 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.312 4.533 7.510 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.094 6.078 6.712 1.00 0.00 H new ATOM 221 N TYR A 20 -1.423 4.286 4.880 1.00 0.00 N ATOM 222 CA TYR A 20 -1.303 3.600 3.558 1.00 0.00 C ATOM 223 C TYR A 20 -1.149 2.089 3.766 1.00 0.00 C ATOM 224 O TYR A 20 -0.542 1.643 4.723 1.00 0.00 O ATOM 225 CB TYR A 20 -0.046 4.187 2.907 1.00 0.00 C ATOM 226 CG TYR A 20 -0.299 5.623 2.505 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.392 5.944 1.693 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.564 6.633 2.948 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.623 7.272 1.323 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.334 7.962 2.577 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.762 8.283 1.765 1.00 0.00 C ATOM 232 OH TYR A 20 -0.990 9.594 1.399 1.00 0.00 O ATOM 0 H TYR A 20 -0.551 4.660 5.254 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.184 3.750 2.934 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.792 4.137 3.602 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.230 3.598 2.032 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.058 5.165 1.352 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.407 6.386 3.576 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.467 7.518 0.695 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.001 8.741 2.916 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.300 10.168 1.792 1.00 0.00 H new ATOM 242 N ASN A 21 -1.700 1.301 2.877 1.00 0.00 N ATOM 243 CA ASN A 21 -1.599 -0.183 3.013 1.00 0.00 C ATOM 244 C ASN A 21 -1.007 -0.793 1.738 1.00 0.00 C ATOM 245 O ASN A 21 -1.107 -0.228 0.669 1.00 0.00 O ATOM 246 CB ASN A 21 -3.042 -0.653 3.232 1.00 0.00 C ATOM 247 CG ASN A 21 -3.128 -2.177 3.100 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.583 -2.687 2.093 1.00 0.00 O ATOM 249 ND2 ASN A 21 -2.706 -2.933 4.079 1.00 0.00 N ATOM 0 H ASN A 21 -2.218 1.624 2.060 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.946 -0.486 3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.386 -0.346 4.220 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.701 -0.180 2.504 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.758 -3.948 3.998 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.324 -2.508 4.924 1.00 0.00 H new ATOM 256 N CYS A 22 -0.391 -1.943 1.850 1.00 0.00 N ATOM 257 CA CYS A 22 0.216 -2.590 0.647 1.00 0.00 C ATOM 258 C CYS A 22 -0.817 -3.470 -0.062 1.00 0.00 C ATOM 259 O CYS A 22 -1.529 -4.234 0.562 1.00 0.00 O ATOM 260 CB CYS A 22 1.369 -3.441 1.194 1.00 0.00 C ATOM 261 SG CYS A 22 1.817 -4.715 -0.012 1.00 0.00 S ATOM 0 H CYS A 22 -0.282 -2.461 2.722 1.00 0.00 H new ATOM 0 HA CYS A 22 0.561 -1.860 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.231 -2.809 1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.075 -3.906 2.135 1.00 0.00 H new ATOM 266 N SER A 23 -0.896 -3.363 -1.365 1.00 0.00 N ATOM 267 CA SER A 23 -1.873 -4.187 -2.136 1.00 0.00 C ATOM 268 C SER A 23 -1.160 -5.383 -2.782 1.00 0.00 C ATOM 269 O SER A 23 -0.112 -5.226 -3.378 1.00 0.00 O ATOM 270 CB SER A 23 -2.428 -3.254 -3.215 1.00 0.00 C ATOM 271 OG SER A 23 -3.744 -3.669 -3.555 1.00 0.00 O ATOM 0 H SER A 23 -0.322 -2.737 -1.929 1.00 0.00 H new ATOM 0 HA SER A 23 -2.663 -4.586 -1.500 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.439 -2.226 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.787 -3.275 -4.097 1.00 0.00 H new ATOM 0 HG SER A 23 -4.108 -3.072 -4.241 1.00 0.00 H new ATOM 277 N PRO A 24 -1.755 -6.543 -2.642 1.00 0.00 N ATOM 278 CA PRO A 24 -1.166 -7.776 -3.226 1.00 0.00 C ATOM 279 C PRO A 24 -1.330 -7.793 -4.754 1.00 0.00 C ATOM 280 O PRO A 24 -0.537 -8.386 -5.461 1.00 0.00 O ATOM 281 CB PRO A 24 -1.975 -8.899 -2.581 1.00 0.00 C ATOM 282 CG PRO A 24 -3.282 -8.274 -2.208 1.00 0.00 C ATOM 283 CD PRO A 24 -3.014 -6.817 -1.934 1.00 0.00 C ATOM 0 HA PRO A 24 -0.095 -7.862 -3.041 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.118 -9.729 -3.273 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.465 -9.299 -1.705 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.007 -8.387 -3.014 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -3.704 -8.760 -1.329 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -3.824 -6.187 -2.303 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -2.920 -6.623 -0.865 1.00 0.00 H new ATOM 291 N THR A 25 -2.352 -7.150 -5.265 1.00 0.00 N ATOM 292 CA THR A 25 -2.571 -7.130 -6.745 1.00 0.00 C ATOM 293 C THR A 25 -1.819 -5.958 -7.384 1.00 0.00 C ATOM 294 O THR A 25 -1.299 -6.070 -8.478 1.00 0.00 O ATOM 295 CB THR A 25 -4.086 -6.968 -6.929 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.770 -7.937 -6.143 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.450 -7.159 -8.404 1.00 0.00 C ATOM 0 H THR A 25 -3.045 -6.637 -4.720 1.00 0.00 H new ATOM 0 HA THR A 25 -2.201 -8.037 -7.223 1.00 0.00 H new ATOM 0 HB THR A 25 -4.381 -5.968 -6.610 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.737 -7.830 -6.261 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.526 -7.043 -8.531 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.931 -6.413 -9.006 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.152 -8.157 -8.726 1.00 0.00 H new ATOM 305 N TRP A 26 -1.757 -4.837 -6.710 1.00 0.00 N ATOM 306 CA TRP A 26 -1.034 -3.654 -7.280 1.00 0.00 C ATOM 307 C TRP A 26 0.454 -3.694 -6.895 1.00 0.00 C ATOM 308 O TRP A 26 1.262 -2.985 -7.462 1.00 0.00 O ATOM 309 CB TRP A 26 -1.700 -2.416 -6.667 1.00 0.00 C ATOM 310 CG TRP A 26 -3.191 -2.474 -6.831 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.853 -3.179 -7.780 1.00 0.00 C ATOM 312 CD2 TRP A 26 -4.212 -1.803 -6.037 1.00 0.00 C ATOM 313 NE1 TRP A 26 -5.211 -2.987 -7.611 1.00 0.00 N ATOM 314 CE2 TRP A 26 -5.482 -2.145 -6.553 1.00 0.00 C ATOM 315 CE3 TRP A 26 -4.157 -0.939 -4.928 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -6.658 -1.650 -5.989 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -5.338 -0.438 -4.358 1.00 0.00 C ATOM 318 CH2 TRP A 26 -6.586 -0.792 -4.888 1.00 0.00 C ATOM 0 H TRP A 26 -2.174 -4.688 -5.791 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.088 -3.646 -8.369 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.449 -2.349 -5.608 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.312 -1.516 -7.144 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.395 -3.791 -8.543 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.926 -3.416 -8.198 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.200 -0.659 -4.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -7.617 -1.928 -6.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.284 0.224 -3.506 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -7.491 -0.402 -4.446 1.00 0.00 H new ATOM 329 N LYS A 27 0.812 -4.518 -5.934 1.00 0.00 N ATOM 330 CA LYS A 27 2.240 -4.628 -5.489 1.00 0.00 C ATOM 331 C LYS A 27 2.778 -3.293 -4.946 1.00 0.00 C ATOM 332 O LYS A 27 3.975 -3.098 -4.869 1.00 0.00 O ATOM 333 CB LYS A 27 3.030 -5.072 -6.727 1.00 0.00 C ATOM 334 CG LYS A 27 2.967 -6.597 -6.859 1.00 0.00 C ATOM 335 CD LYS A 27 3.849 -7.244 -5.786 1.00 0.00 C ATOM 336 CE LYS A 27 2.974 -8.035 -4.804 1.00 0.00 C ATOM 337 NZ LYS A 27 2.709 -9.340 -5.477 1.00 0.00 N ATOM 0 H LYS A 27 0.165 -5.127 -5.433 1.00 0.00 H new ATOM 0 HA LYS A 27 2.336 -5.340 -4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.619 -4.603 -7.621 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.067 -4.747 -6.645 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.938 -6.939 -6.752 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.302 -6.900 -7.851 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.579 -7.906 -6.252 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.410 -6.477 -5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.484 -8.180 -3.852 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.045 -7.506 -4.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.116 -9.933 -4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.216 -9.173 -6.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.610 -9.825 -5.661 1.00 0.00 H new ATOM 351 N TRP A 28 1.917 -2.382 -4.545 1.00 0.00 N ATOM 352 CA TRP A 28 2.419 -1.088 -3.985 1.00 0.00 C ATOM 353 C TRP A 28 1.498 -0.578 -2.867 1.00 0.00 C ATOM 354 O TRP A 28 0.415 -1.093 -2.655 1.00 0.00 O ATOM 355 CB TRP A 28 2.503 -0.096 -5.164 1.00 0.00 C ATOM 356 CG TRP A 28 1.158 0.206 -5.763 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.063 0.631 -5.089 1.00 0.00 C ATOM 358 CD2 TRP A 28 0.770 0.150 -7.166 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.971 0.822 -5.990 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.583 0.540 -7.281 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.458 -0.206 -8.335 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -1.231 0.577 -8.517 1.00 0.00 C ATOM 363 CZ3 TRP A 28 0.813 -0.171 -9.581 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.530 0.219 -9.672 1.00 0.00 C ATOM 0 H TRP A 28 0.902 -2.479 -4.582 1.00 0.00 H new ATOM 0 HA TRP A 28 3.401 -1.211 -3.528 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.960 0.832 -4.821 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.155 -0.507 -5.934 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.006 0.794 -4.023 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.907 1.134 -5.729 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.493 -0.510 -8.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.266 0.880 -8.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.354 -0.446 -10.474 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.022 0.243 -10.633 1.00 0.00 H new ATOM 375 N CYS A 29 1.937 0.420 -2.141 1.00 0.00 N ATOM 376 CA CYS A 29 1.112 0.966 -1.017 1.00 0.00 C ATOM 377 C CYS A 29 0.004 1.885 -1.547 1.00 0.00 C ATOM 378 O CYS A 29 0.147 2.519 -2.572 1.00 0.00 O ATOM 379 CB CYS A 29 2.098 1.759 -0.154 1.00 0.00 C ATOM 380 SG CYS A 29 1.688 1.555 1.597 1.00 0.00 S ATOM 0 H CYS A 29 2.836 0.883 -2.279 1.00 0.00 H new ATOM 0 HA CYS A 29 0.615 0.174 -0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.116 1.416 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.063 2.815 -0.424 1.00 0.00 H new ATOM 385 N VAL A 30 -1.097 1.956 -0.842 1.00 0.00 N ATOM 386 CA VAL A 30 -2.240 2.829 -1.267 1.00 0.00 C ATOM 387 C VAL A 30 -2.994 3.324 -0.028 1.00 0.00 C ATOM 388 O VAL A 30 -2.734 2.885 1.072 1.00 0.00 O ATOM 389 CB VAL A 30 -3.158 1.938 -2.116 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.499 1.650 -3.465 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.425 0.615 -1.385 1.00 0.00 C ATOM 0 H VAL A 30 -1.257 1.439 0.023 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.900 3.700 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.103 2.457 -2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.155 1.017 -4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.322 2.588 -3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.550 1.139 -3.304 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.077 -0.012 -1.993 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.481 0.097 -1.213 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.907 0.819 -0.429 1.00 0.00 H new ATOM 401 N TYR A 31 -3.932 4.220 -0.193 1.00 0.00 N ATOM 402 CA TYR A 31 -4.696 4.715 0.994 1.00 0.00 C ATOM 403 C TYR A 31 -5.592 3.598 1.539 1.00 0.00 C ATOM 404 O TYR A 31 -6.252 2.901 0.790 1.00 0.00 O ATOM 405 CB TYR A 31 -5.539 5.889 0.485 1.00 0.00 C ATOM 406 CG TYR A 31 -6.054 6.683 1.663 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.152 7.282 2.552 1.00 0.00 C ATOM 408 CD2 TYR A 31 -7.432 6.823 1.867 1.00 0.00 C ATOM 409 CE1 TYR A 31 -5.627 8.018 3.643 1.00 0.00 C ATOM 410 CE2 TYR A 31 -7.908 7.558 2.958 1.00 0.00 C ATOM 411 CZ TYR A 31 -7.006 8.157 3.846 1.00 0.00 C ATOM 412 OH TYR A 31 -7.475 8.885 4.920 1.00 0.00 O ATOM 0 H TYR A 31 -4.201 4.628 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.038 5.025 1.806 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.940 6.527 -0.164 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.373 5.521 -0.112 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.089 7.176 2.395 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.128 6.363 1.181 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.931 8.479 4.328 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.971 7.663 3.115 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.455 8.883 4.914 1.00 0.00 H new ATOM 422 N ALA A 32 -5.616 3.417 2.836 1.00 0.00 N ATOM 423 CA ALA A 32 -6.463 2.338 3.428 1.00 0.00 C ATOM 424 C ALA A 32 -7.866 2.874 3.731 1.00 0.00 C ATOM 425 O ALA A 32 -8.073 3.597 4.689 1.00 0.00 O ATOM 426 CB ALA A 32 -5.748 1.927 4.718 1.00 0.00 C ATOM 0 H ALA A 32 -5.086 3.970 3.510 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.587 1.493 2.751 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.313 1.135 5.211 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.748 1.565 4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.674 2.787 5.383 1.00 0.00 H new