USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.919 K(o=0.92,f=-4.8!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0086 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.379 5.878 -2.514 1.00 0.00 N ATOM 64 CA CYS A 4 -8.155 5.577 -3.279 1.00 0.00 C ATOM 65 C CYS A 4 -8.445 5.130 -4.731 1.00 0.00 C ATOM 66 O CYS A 4 -7.548 5.165 -5.573 1.00 0.00 O ATOM 67 CB CYS A 4 -7.356 4.480 -2.550 1.00 0.00 C ATOM 68 SG CYS A 4 -7.012 4.725 -0.781 1.00 0.00 S ATOM 0 HA CYS A 4 -7.577 6.499 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.897 3.540 -2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.402 4.361 -3.064 1.00 0.00 H new ATOM 73 N ALA A 5 -9.686 4.704 -5.024 1.00 0.00 N ATOM 74 CA ALA A 5 -10.157 4.130 -6.296 1.00 0.00 C ATOM 75 C ALA A 5 -9.231 3.042 -6.895 1.00 0.00 C ATOM 76 O ALA A 5 -9.085 2.928 -8.116 1.00 0.00 O ATOM 77 CB ALA A 5 -10.501 5.276 -7.259 1.00 0.00 C ATOM 0 H ALA A 5 -10.435 4.755 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.066 3.562 -6.099 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.851 4.863 -8.205 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.283 5.896 -6.822 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.613 5.883 -7.434 1.00 0.00 H new ATOM 83 N CYS A 6 -8.587 2.245 -6.033 1.00 0.00 N ATOM 84 CA CYS A 6 -7.623 1.215 -6.425 1.00 0.00 C ATOM 85 C CYS A 6 -8.246 0.090 -7.287 1.00 0.00 C ATOM 86 O CYS A 6 -9.440 -0.207 -7.155 1.00 0.00 O ATOM 87 CB CYS A 6 -6.963 0.640 -5.161 1.00 0.00 C ATOM 88 SG CYS A 6 -5.711 1.718 -4.411 1.00 0.00 S ATOM 0 H CYS A 6 -8.726 2.301 -5.024 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.872 1.687 -7.059 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.738 0.436 -4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.500 -0.315 -5.410 1.00 0.00 H new ATOM 93 N PRO A 7 -7.442 -0.571 -8.148 1.00 0.00 N ATOM 94 CA PRO A 7 -7.903 -1.655 -9.017 1.00 0.00 C ATOM 95 C PRO A 7 -8.302 -2.921 -8.237 1.00 0.00 C ATOM 96 O PRO A 7 -7.837 -3.169 -7.121 1.00 0.00 O ATOM 97 CB PRO A 7 -6.743 -1.908 -9.991 1.00 0.00 C ATOM 98 CG PRO A 7 -5.506 -1.445 -9.223 1.00 0.00 C ATOM 99 CD PRO A 7 -6.035 -0.282 -8.396 1.00 0.00 C ATOM 0 HA PRO A 7 -8.817 -1.377 -9.542 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.673 -2.961 -10.263 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.870 -1.348 -10.917 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.101 -2.237 -8.593 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.707 -1.132 -9.895 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.485 -0.188 -7.459 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.919 0.661 -8.930 1.00 0.00 H new ATOM 107 N LYS A 8 -9.145 -3.754 -8.865 1.00 0.00 N ATOM 108 CA LYS A 8 -9.692 -5.020 -8.326 1.00 0.00 C ATOM 109 C LYS A 8 -8.677 -6.180 -8.290 1.00 0.00 C ATOM 110 O LYS A 8 -8.963 -7.236 -7.723 1.00 0.00 O ATOM 111 CB LYS A 8 -10.933 -5.426 -9.153 1.00 0.00 C ATOM 112 CG LYS A 8 -12.046 -4.361 -9.240 1.00 0.00 C ATOM 113 CD LYS A 8 -12.741 -4.027 -7.910 1.00 0.00 C ATOM 114 CE LYS A 8 -13.631 -5.183 -7.431 1.00 0.00 C ATOM 115 NZ LYS A 8 -14.389 -4.819 -6.204 1.00 0.00 N ATOM 0 H LYS A 8 -9.483 -3.559 -9.807 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.959 -4.830 -7.286 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.610 -5.673 -10.164 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.355 -6.334 -8.722 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.619 -3.445 -9.648 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.800 -4.704 -9.949 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.990 -3.807 -7.151 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.345 -3.128 -8.030 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.329 -5.458 -8.222 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.014 -6.059 -7.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.979 -5.623 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.722 -4.581 -5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.996 -3.998 -6.402 1.00 0.00 H new ATOM 129 N ILE A 9 -7.504 -5.989 -8.900 1.00 0.00 N ATOM 130 CA ILE A 9 -6.378 -6.934 -8.991 1.00 0.00 C ATOM 131 C ILE A 9 -5.907 -7.432 -7.620 1.00 0.00 C ATOM 132 O ILE A 9 -5.799 -6.679 -6.648 1.00 0.00 O ATOM 133 CB ILE A 9 -5.253 -6.285 -9.837 1.00 0.00 C ATOM 134 CG1 ILE A 9 -4.205 -7.282 -10.387 1.00 0.00 C ATOM 135 CG2 ILE A 9 -4.605 -5.077 -9.136 1.00 0.00 C ATOM 136 CD1 ILE A 9 -2.972 -7.554 -9.514 1.00 0.00 C ATOM 0 H ILE A 9 -7.298 -5.111 -9.377 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.709 -7.841 -9.497 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.763 -5.904 -10.722 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.706 -8.233 -10.570 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.861 -6.912 -11.353 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.824 -4.662 -9.774 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.362 -4.316 -8.948 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.169 -5.396 -8.190 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.321 -8.269 -10.017 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.430 -6.623 -9.350 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.289 -7.964 -8.555 1.00 0.00 H new ATOM 148 N LEU A 10 -5.620 -8.730 -7.576 1.00 0.00 N ATOM 149 CA LEU A 10 -5.218 -9.505 -6.411 1.00 0.00 C ATOM 150 C LEU A 10 -3.769 -9.986 -6.601 1.00 0.00 C ATOM 151 O LEU A 10 -3.516 -10.938 -7.345 1.00 0.00 O ATOM 152 CB LEU A 10 -6.248 -10.642 -6.243 1.00 0.00 C ATOM 153 CG LEU A 10 -5.858 -11.701 -5.203 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.796 -11.138 -3.781 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.852 -12.861 -5.222 1.00 0.00 C ATOM 0 H LEU A 10 -5.666 -9.307 -8.416 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.216 -8.921 -5.491 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.207 -10.208 -5.960 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.391 -11.132 -7.206 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.861 -12.045 -5.479 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.516 -11.931 -3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.055 -10.340 -3.738 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.773 -10.742 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.560 -13.603 -4.478 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.850 -12.489 -4.991 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.856 -13.320 -6.210 1.00 0.00 H new ATOM 167 N LYS A 11 -2.814 -9.302 -5.957 1.00 0.00 N ATOM 168 CA LYS A 11 -1.387 -9.667 -5.944 1.00 0.00 C ATOM 169 C LYS A 11 -0.730 -9.244 -4.617 1.00 0.00 C ATOM 170 O LYS A 11 -0.062 -8.206 -4.566 1.00 0.00 O ATOM 171 CB LYS A 11 -0.692 -9.096 -7.198 1.00 0.00 C ATOM 172 CG LYS A 11 0.702 -9.707 -7.425 1.00 0.00 C ATOM 173 CD LYS A 11 1.279 -9.267 -8.780 1.00 0.00 C ATOM 174 CE LYS A 11 2.561 -10.028 -9.152 1.00 0.00 C ATOM 175 NZ LYS A 11 3.724 -9.641 -8.310 1.00 0.00 N ATOM 0 H LYS A 11 -3.014 -8.460 -5.418 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.276 -10.750 -5.993 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.315 -9.284 -8.073 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.600 -8.014 -7.098 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.373 -9.400 -6.623 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.637 -10.794 -7.388 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.530 -9.422 -9.557 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.491 -8.198 -8.751 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.385 -11.099 -9.051 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.798 -9.842 -10.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.561 -10.184 -8.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.913 -8.625 -8.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.513 -9.843 -7.312 1.00 0.00 H new ATOM 189 N PRO A 12 -0.938 -10.010 -3.528 1.00 0.00 N ATOM 190 CA PRO A 12 -0.404 -9.682 -2.212 1.00 0.00 C ATOM 191 C PRO A 12 1.114 -9.900 -2.139 1.00 0.00 C ATOM 192 O PRO A 12 1.602 -11.033 -2.144 1.00 0.00 O ATOM 193 CB PRO A 12 -1.192 -10.537 -1.215 1.00 0.00 C ATOM 194 CG PRO A 12 -1.596 -11.759 -2.038 1.00 0.00 C ATOM 195 CD PRO A 12 -1.793 -11.189 -3.442 1.00 0.00 C ATOM 0 HA PRO A 12 -0.527 -8.624 -1.978 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.583 -10.815 -0.355 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.063 -10.006 -0.830 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.824 -12.528 -2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.510 -12.216 -1.658 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.522 -11.923 -4.201 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.837 -10.926 -3.612 1.00 0.00 H new ATOM 203 N VAL A 13 1.862 -8.796 -2.090 1.00 0.00 N ATOM 204 CA VAL A 13 3.325 -8.727 -2.020 1.00 0.00 C ATOM 205 C VAL A 13 3.810 -8.298 -0.626 1.00 0.00 C ATOM 206 O VAL A 13 3.013 -7.947 0.249 1.00 0.00 O ATOM 207 CB VAL A 13 3.858 -7.800 -3.131 1.00 0.00 C ATOM 208 CG1 VAL A 13 3.696 -8.443 -4.514 1.00 0.00 C ATOM 209 CG2 VAL A 13 3.202 -6.415 -3.156 1.00 0.00 C ATOM 0 H VAL A 13 1.437 -7.869 -2.099 1.00 0.00 H new ATOM 0 HA VAL A 13 3.728 -9.726 -2.186 1.00 0.00 H new ATOM 0 HB VAL A 13 4.913 -7.660 -2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.080 -7.766 -5.277 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.252 -9.380 -4.547 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.641 -8.640 -4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.631 -5.824 -3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.129 -6.523 -3.315 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.379 -5.912 -2.205 1.00 0.00 H new ATOM 219 N CYS A 14 5.126 -8.348 -0.404 1.00 0.00 N ATOM 220 CA CYS A 14 5.758 -7.978 0.868 1.00 0.00 C ATOM 221 C CYS A 14 5.805 -6.448 1.042 1.00 0.00 C ATOM 222 O CYS A 14 5.853 -5.713 0.052 1.00 0.00 O ATOM 223 CB CYS A 14 7.167 -8.589 0.898 1.00 0.00 C ATOM 224 SG CYS A 14 8.008 -8.510 2.504 1.00 0.00 S ATOM 0 H CYS A 14 5.794 -8.651 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 14 5.172 -8.367 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.100 -9.633 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.783 -8.079 0.158 1.00 0.00 H new ATOM 0 HG CYS A 14 9.183 -9.057 2.406 1.00 0.00 H new ATOM 229 N GLY A 15 5.841 -5.966 2.289 1.00 0.00 N ATOM 230 CA GLY A 15 5.951 -4.544 2.640 1.00 0.00 C ATOM 231 C GLY A 15 7.178 -4.227 3.499 1.00 0.00 C ATOM 232 O GLY A 15 7.642 -5.065 4.275 1.00 0.00 O ATOM 0 H GLY A 15 5.793 -6.573 3.108 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.994 -3.953 1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.052 -4.238 3.175 1.00 0.00 H new ATOM 236 N SER A 16 7.669 -2.986 3.400 1.00 0.00 N ATOM 237 CA SER A 16 8.911 -2.495 4.028 1.00 0.00 C ATOM 238 C SER A 16 8.959 -2.683 5.556 1.00 0.00 C ATOM 239 O SER A 16 10.008 -3.009 6.117 1.00 0.00 O ATOM 240 CB SER A 16 9.100 -1.014 3.658 1.00 0.00 C ATOM 241 OG SER A 16 10.409 -0.574 3.979 1.00 0.00 O ATOM 0 H SER A 16 7.195 -2.263 2.859 1.00 0.00 H new ATOM 0 HA SER A 16 9.730 -3.100 3.640 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.917 -0.875 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.368 -0.406 4.189 1.00 0.00 H new ATOM 0 HG SER A 16 10.506 0.370 3.734 1.00 0.00 H new ATOM 247 N ASP A 17 7.817 -2.533 6.239 1.00 0.00 N ATOM 248 CA ASP A 17 7.676 -2.694 7.698 1.00 0.00 C ATOM 249 C ASP A 17 7.570 -4.167 8.172 1.00 0.00 C ATOM 250 O ASP A 17 7.631 -4.440 9.373 1.00 0.00 O ATOM 251 CB ASP A 17 6.447 -1.884 8.142 1.00 0.00 C ATOM 252 CG ASP A 17 6.343 -1.740 9.672 1.00 0.00 C ATOM 253 OD1 ASP A 17 7.263 -1.153 10.290 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.317 -2.168 10.255 1.00 0.00 O ATOM 0 H ASP A 17 6.938 -2.289 5.782 1.00 0.00 H new ATOM 0 HA ASP A 17 8.589 -2.323 8.165 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.490 -0.893 7.691 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.545 -2.367 7.766 1.00 0.00 H new ATOM 259 N GLY A 18 7.423 -5.125 7.249 1.00 0.00 N ATOM 260 CA GLY A 18 7.208 -6.553 7.532 1.00 0.00 C ATOM 261 C GLY A 18 5.720 -6.899 7.649 1.00 0.00 C ATOM 262 O GLY A 18 5.265 -7.437 8.664 1.00 0.00 O ATOM 0 H GLY A 18 7.451 -4.923 6.250 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.658 -7.151 6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.716 -6.819 8.459 1.00 0.00 H new ATOM 266 N ARG A 19 4.948 -6.530 6.621 1.00 0.00 N ATOM 267 CA ARG A 19 3.475 -6.594 6.530 1.00 0.00 C ATOM 268 C ARG A 19 3.031 -7.103 5.145 1.00 0.00 C ATOM 269 O ARG A 19 3.865 -7.278 4.251 1.00 0.00 O ATOM 270 CB ARG A 19 2.904 -5.186 6.807 1.00 0.00 C ATOM 271 CG ARG A 19 3.249 -4.545 8.168 1.00 0.00 C ATOM 272 CD ARG A 19 2.405 -5.050 9.348 1.00 0.00 C ATOM 273 NE ARG A 19 2.888 -6.336 9.887 1.00 0.00 N ATOM 274 CZ ARG A 19 2.447 -6.965 10.960 1.00 0.00 C ATOM 275 NH1 ARG A 19 1.445 -6.520 11.667 1.00 0.00 N ATOM 276 NH2 ARG A 19 3.018 -8.067 11.352 1.00 0.00 N ATOM 0 H ARG A 19 5.360 -6.151 5.768 1.00 0.00 H new ATOM 0 HA ARG A 19 3.093 -7.297 7.270 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.253 -4.518 6.020 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.819 -5.238 6.723 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.301 -4.731 8.385 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.126 -3.465 8.087 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.414 -4.302 10.141 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.369 -5.162 9.027 1.00 0.00 H new ATOM 0 HE ARG A 19 3.645 -6.788 9.374 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.973 -5.657 11.396 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.133 -7.035 12.490 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.808 -8.446 10.830 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.676 -8.552 12.182 1.00 0.00 H new ATOM 290 N THR A 20 1.727 -7.311 4.956 1.00 0.00 N ATOM 291 CA THR A 20 1.111 -7.790 3.699 1.00 0.00 C ATOM 292 C THR A 20 -0.176 -7.009 3.399 1.00 0.00 C ATOM 293 O THR A 20 -0.958 -6.725 4.309 1.00 0.00 O ATOM 294 CB THR A 20 0.791 -9.298 3.781 1.00 0.00 C ATOM 295 OG1 THR A 20 1.883 -10.032 4.305 1.00 0.00 O ATOM 296 CG2 THR A 20 0.474 -9.909 2.414 1.00 0.00 C ATOM 0 H THR A 20 1.041 -7.148 5.693 1.00 0.00 H new ATOM 0 HA THR A 20 1.827 -7.626 2.894 1.00 0.00 H new ATOM 0 HB THR A 20 -0.080 -9.365 4.432 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.649 -10.983 4.346 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.257 -10.971 2.532 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.392 -9.407 1.983 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.331 -9.785 1.752 1.00 0.00 H new ATOM 304 N TYR A 21 -0.410 -6.679 2.124 1.00 0.00 N ATOM 305 CA TYR A 21 -1.549 -5.879 1.642 1.00 0.00 C ATOM 306 C TYR A 21 -2.115 -6.446 0.337 1.00 0.00 C ATOM 307 O TYR A 21 -1.441 -7.221 -0.342 1.00 0.00 O ATOM 308 CB TYR A 21 -1.096 -4.421 1.444 1.00 0.00 C ATOM 309 CG TYR A 21 -0.393 -3.784 2.632 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.144 -3.150 3.640 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.012 -3.845 2.736 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.498 -2.593 4.761 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.662 -3.296 3.859 1.00 0.00 C ATOM 314 CZ TYR A 21 0.907 -2.675 4.878 1.00 0.00 C ATOM 315 OH TYR A 21 1.533 -2.174 5.976 1.00 0.00 O ATOM 0 H TYR A 21 0.210 -6.971 1.369 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.344 -5.917 2.387 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.427 -4.381 0.585 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.970 -3.818 1.196 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.219 -3.091 3.554 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.591 -4.313 1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.077 -2.104 5.530 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.738 -3.350 3.940 1.00 0.00 H new ATOM 0 HH TYR A 21 0.935 -2.236 6.750 1.00 0.00 H new ATOM 325 N ALA A 22 -3.352 -6.081 -0.019 1.00 0.00 N ATOM 326 CA ALA A 22 -4.086 -6.761 -1.091 1.00 0.00 C ATOM 327 C ALA A 22 -3.432 -6.604 -2.482 1.00 0.00 C ATOM 328 O ALA A 22 -3.292 -7.579 -3.226 1.00 0.00 O ATOM 329 CB ALA A 22 -5.546 -6.282 -1.100 1.00 0.00 C ATOM 0 H ALA A 22 -3.866 -5.317 0.421 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.054 -7.829 -0.878 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.090 -6.788 -1.897 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.010 -6.512 -0.141 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.575 -5.205 -1.268 1.00 0.00 H new ATOM 335 N ASN A 23 -3.020 -5.377 -2.822 1.00 0.00 N ATOM 336 CA ASN A 23 -2.145 -5.062 -3.958 1.00 0.00 C ATOM 337 C ASN A 23 -1.211 -3.866 -3.652 1.00 0.00 C ATOM 338 O ASN A 23 -1.213 -3.310 -2.551 1.00 0.00 O ATOM 339 CB ASN A 23 -3.014 -4.874 -5.220 1.00 0.00 C ATOM 340 CG ASN A 23 -4.071 -3.787 -5.098 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.818 -2.688 -4.624 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.275 -4.057 -5.543 1.00 0.00 N ATOM 0 H ASN A 23 -3.296 -4.548 -2.296 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.466 -5.893 -4.146 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -2.364 -4.639 -6.063 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.506 -5.819 -5.451 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.007 -3.349 -5.495 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.479 -4.975 -5.937 1.00 0.00 H new ATOM 349 N SER A 24 -0.390 -3.465 -4.623 1.00 0.00 N ATOM 350 CA SER A 24 0.545 -2.335 -4.503 1.00 0.00 C ATOM 351 C SER A 24 -0.136 -0.966 -4.361 1.00 0.00 C ATOM 352 O SER A 24 0.413 -0.072 -3.717 1.00 0.00 O ATOM 353 CB SER A 24 1.486 -2.343 -5.714 1.00 0.00 C ATOM 354 OG SER A 24 0.761 -2.401 -6.937 1.00 0.00 O ATOM 0 H SER A 24 -0.352 -3.922 -5.534 1.00 0.00 H new ATOM 0 HA SER A 24 1.099 -2.476 -3.575 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.107 -1.447 -5.700 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.159 -3.198 -5.648 1.00 0.00 H new ATOM 0 HG SER A 24 1.389 -2.403 -7.690 1.00 0.00 H new ATOM 360 N CYS A 25 -1.330 -0.785 -4.939 1.00 0.00 N ATOM 361 CA CYS A 25 -2.115 0.453 -4.836 1.00 0.00 C ATOM 362 C CYS A 25 -2.565 0.714 -3.398 1.00 0.00 C ATOM 363 O CYS A 25 -2.256 1.762 -2.824 1.00 0.00 O ATOM 364 CB CYS A 25 -3.327 0.379 -5.771 1.00 0.00 C ATOM 365 SG CYS A 25 -4.300 1.908 -5.879 1.00 0.00 S ATOM 0 H CYS A 25 -1.785 -1.505 -5.500 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.478 1.285 -5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.982 0.113 -6.770 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.979 -0.427 -5.434 1.00 0.00 H new ATOM 370 N ILE A 26 -3.277 -0.254 -2.809 1.00 0.00 N ATOM 371 CA ILE A 26 -3.771 -0.137 -1.428 1.00 0.00 C ATOM 372 C ILE A 26 -2.625 0.100 -0.431 1.00 0.00 C ATOM 373 O ILE A 26 -2.762 0.940 0.456 1.00 0.00 O ATOM 374 CB ILE A 26 -4.688 -1.322 -1.031 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.473 -1.062 0.275 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.929 -2.639 -0.875 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.442 0.126 0.206 1.00 0.00 C ATOM 0 H ILE A 26 -3.526 -1.131 -3.267 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.401 0.751 -1.384 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.387 -1.407 -1.863 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.036 -1.960 0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.763 -0.889 1.083 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.626 -3.430 -0.596 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.447 -2.895 -1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.172 -2.533 -0.098 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.951 0.237 1.164 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.886 1.037 -0.017 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.179 -0.050 -0.578 1.00 0.00 H new ATOM 389 N ALA A 27 -1.469 -0.551 -0.613 1.00 0.00 N ATOM 390 CA ALA A 27 -0.276 -0.346 0.212 1.00 0.00 C ATOM 391 C ALA A 27 0.255 1.101 0.146 1.00 0.00 C ATOM 392 O ALA A 27 0.551 1.701 1.183 1.00 0.00 O ATOM 393 CB ALA A 27 0.791 -1.349 -0.227 1.00 0.00 C ATOM 0 H ALA A 27 -1.336 -1.245 -1.349 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.542 -0.512 1.256 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.689 -1.213 0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.414 -2.363 -0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.032 -1.188 -1.278 1.00 0.00 H new ATOM 399 N ARG A 28 0.339 1.684 -1.060 1.00 0.00 N ATOM 400 CA ARG A 28 0.751 3.085 -1.258 1.00 0.00 C ATOM 401 C ARG A 28 -0.241 4.081 -0.646 1.00 0.00 C ATOM 402 O ARG A 28 0.185 5.035 0.004 1.00 0.00 O ATOM 403 CB ARG A 28 0.989 3.372 -2.755 1.00 0.00 C ATOM 404 CG ARG A 28 2.045 4.472 -2.975 1.00 0.00 C ATOM 405 CD ARG A 28 3.464 3.905 -2.792 1.00 0.00 C ATOM 406 NE ARG A 28 4.527 4.930 -2.793 1.00 0.00 N ATOM 407 CZ ARG A 28 5.006 5.638 -3.800 1.00 0.00 C ATOM 408 NH1 ARG A 28 4.461 5.630 -4.983 1.00 0.00 N ATOM 409 NH2 ARG A 28 6.063 6.379 -3.632 1.00 0.00 N ATOM 0 H ARG A 28 0.123 1.196 -1.929 1.00 0.00 H new ATOM 0 HA ARG A 28 1.692 3.225 -0.726 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.311 2.457 -3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.050 3.674 -3.219 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.941 4.889 -3.977 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.880 5.288 -2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.505 3.355 -1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.663 3.189 -3.589 1.00 0.00 H new ATOM 0 HE ARG A 28 4.953 5.118 -1.885 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.632 5.062 -5.159 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.863 6.192 -5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.522 6.413 -2.722 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.432 6.925 -4.410 1.00 0.00 H new ATOM 423 N CYS A 29 -1.547 3.844 -0.805 1.00 0.00 N ATOM 424 CA CYS A 29 -2.594 4.661 -0.175 1.00 0.00 C ATOM 425 C CYS A 29 -2.575 4.546 1.366 1.00 0.00 C ATOM 426 O CYS A 29 -2.807 5.531 2.069 1.00 0.00 O ATOM 427 CB CYS A 29 -3.972 4.280 -0.744 1.00 0.00 C ATOM 428 SG CYS A 29 -5.187 5.634 -0.675 1.00 0.00 S ATOM 0 H CYS A 29 -1.910 3.080 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.391 5.705 -0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.853 3.962 -1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.361 3.425 -0.191 1.00 0.00 H new ATOM 433 N ASN A 30 -2.267 3.354 1.898 1.00 0.00 N ATOM 434 CA ASN A 30 -2.131 3.068 3.329 1.00 0.00 C ATOM 435 C ASN A 30 -0.925 3.793 3.964 1.00 0.00 C ATOM 436 O ASN A 30 -1.098 4.505 4.958 1.00 0.00 O ATOM 437 CB ASN A 30 -2.045 1.542 3.525 1.00 0.00 C ATOM 438 CG ASN A 30 -2.018 1.146 4.991 1.00 0.00 C ATOM 439 OD1 ASN A 30 -0.979 1.107 5.632 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.157 0.838 5.572 1.00 0.00 N ATOM 0 H ASN A 30 -2.100 2.532 1.318 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.010 3.453 3.846 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.898 1.068 3.039 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.148 1.165 3.033 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.171 0.567 6.555 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.026 0.870 5.039 1.00 0.00 H new ATOM 447 N GLY A 31 0.281 3.626 3.401 1.00 0.00 N ATOM 448 CA GLY A 31 1.503 4.274 3.902 1.00 0.00 C ATOM 449 C GLY A 31 2.841 3.553 3.664 1.00 0.00 C ATOM 450 O GLY A 31 3.804 3.857 4.371 1.00 0.00 O ATOM 0 H GLY A 31 0.437 3.036 2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.569 5.263 3.448 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.388 4.423 4.976 1.00 0.00 H new ATOM 454 N VAL A 32 2.941 2.609 2.715 1.00 0.00 N ATOM 455 CA VAL A 32 4.157 1.822 2.435 1.00 0.00 C ATOM 456 C VAL A 32 4.507 1.897 0.949 1.00 0.00 C ATOM 457 O VAL A 32 3.644 1.830 0.075 1.00 0.00 O ATOM 458 CB VAL A 32 4.007 0.349 2.863 1.00 0.00 C ATOM 459 CG1 VAL A 32 5.368 -0.354 2.945 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.347 0.188 4.240 1.00 0.00 C ATOM 0 H VAL A 32 2.161 2.364 2.105 1.00 0.00 H new ATOM 0 HA VAL A 32 4.965 2.257 3.024 1.00 0.00 H new ATOM 0 HB VAL A 32 3.375 -0.099 2.096 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.224 -1.391 3.250 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.851 -0.326 1.968 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.997 0.155 3.676 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.270 -0.871 4.485 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.952 0.692 4.994 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.351 0.629 4.220 1.00 0.00 H new ATOM 470 N SER A 33 5.798 2.036 0.667 1.00 0.00 N ATOM 471 CA SER A 33 6.355 2.255 -0.678 1.00 0.00 C ATOM 472 C SER A 33 6.729 0.942 -1.374 1.00 0.00 C ATOM 473 O SER A 33 7.814 0.392 -1.171 1.00 0.00 O ATOM 474 CB SER A 33 7.544 3.218 -0.634 1.00 0.00 C ATOM 475 OG SER A 33 7.838 3.647 -1.956 1.00 0.00 O ATOM 0 H SER A 33 6.517 1.999 1.389 1.00 0.00 H new ATOM 0 HA SER A 33 5.569 2.716 -1.276 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.311 4.075 -0.002 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.412 2.725 -0.196 1.00 0.00 H new ATOM 0 HG SER A 33 8.598 4.266 -1.938 1.00 0.00 H new ATOM 481 N ILE A 34 5.801 0.422 -2.186 1.00 0.00 N ATOM 482 CA ILE A 34 5.941 -0.868 -2.896 1.00 0.00 C ATOM 483 C ILE A 34 6.396 -0.703 -4.359 1.00 0.00 C ATOM 484 O ILE A 34 7.044 -1.589 -4.920 1.00 0.00 O ATOM 485 CB ILE A 34 4.631 -1.688 -2.773 1.00 0.00 C ATOM 486 CG1 ILE A 34 4.047 -1.722 -1.338 1.00 0.00 C ATOM 487 CG2 ILE A 34 4.790 -3.136 -3.271 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.994 -2.224 -0.243 1.00 0.00 C ATOM 0 H ILE A 34 4.914 0.889 -2.376 1.00 0.00 H new ATOM 0 HA ILE A 34 6.741 -1.427 -2.412 1.00 0.00 H new ATOM 0 HB ILE A 34 3.929 -1.156 -3.415 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.720 -0.716 -1.076 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.160 -2.355 -1.342 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.843 -3.664 -3.162 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.083 -3.130 -4.321 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.557 -3.641 -2.683 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.481 -2.205 0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.303 -3.244 -0.469 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.872 -1.580 -0.198 1.00 0.00 H new