USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 300 ZNZN :(H bumps) USER MOD Single : A 9 LYS NZ :NH3+ -110:sc= -3.56! (180deg=-6.3!) USER MOD Single : A 12 SER OG : rot -28:sc= 0.124 USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.294) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.452 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0285 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 9 -10.515 -2.540 3.759 1.00 0.00 N ATOM 2 CA LYS A 9 -10.922 -3.741 2.976 1.00 0.00 C ATOM 3 C LYS A 9 -11.553 -3.297 1.660 1.00 0.00 C ATOM 4 O LYS A 9 -11.284 -3.873 0.606 1.00 0.00 O ATOM 5 CB LYS A 9 -11.930 -4.559 3.789 1.00 0.00 C ATOM 6 CG LYS A 9 -12.143 -5.920 3.119 1.00 0.00 C ATOM 7 CD LYS A 9 -13.401 -6.583 3.689 1.00 0.00 C ATOM 8 CE LYS A 9 -13.317 -6.632 5.218 1.00 0.00 C ATOM 9 NZ LYS A 9 -13.666 -5.295 5.777 1.00 0.00 N ATOM 0 HA LYS A 9 -10.048 -4.357 2.764 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.566 -4.696 4.807 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.877 -4.024 3.858 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.243 -5.794 2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.276 -6.559 3.286 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -14.287 -6.027 3.382 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.504 -7.592 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.998 -7.390 5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.312 -6.917 5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.814 -4.853 6.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.047 -4.691 5.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.381 -5.407 6.524 1.00 0.00 H new ATOM 23 N ILE A 10 -12.393 -2.270 1.731 1.00 0.00 N ATOM 24 CA ILE A 10 -13.058 -1.755 0.538 1.00 0.00 C ATOM 25 C ILE A 10 -12.105 -0.883 -0.273 1.00 0.00 C ATOM 26 O ILE A 10 -12.129 0.344 -0.167 1.00 0.00 O ATOM 27 CB ILE A 10 -14.287 -0.939 0.937 1.00 0.00 C ATOM 28 CG1 ILE A 10 -15.203 -1.795 1.815 1.00 0.00 C ATOM 29 CG2 ILE A 10 -15.045 -0.508 -0.320 1.00 0.00 C ATOM 30 CD1 ILE A 10 -16.332 -0.928 2.375 1.00 0.00 C ATOM 0 H ILE A 10 -12.629 -1.781 2.594 1.00 0.00 H new ATOM 0 HA ILE A 10 -13.368 -2.601 -0.076 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.971 -0.055 1.491 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -15.617 -2.618 1.232 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.632 -2.238 2.631 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -15.921 0.074 -0.035 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -14.394 0.101 -0.947 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -15.361 -1.391 -0.875 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -16.984 -1.538 3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -15.909 -0.121 2.972 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -16.909 -0.506 1.552 1.00 0.00 H new ATOM 42 N VAL A 11 -11.267 -1.524 -1.082 1.00 0.00 N ATOM 43 CA VAL A 11 -10.310 -0.795 -1.908 1.00 0.00 C ATOM 44 C VAL A 11 -10.977 -0.238 -3.149 1.00 0.00 C ATOM 45 O VAL A 11 -11.659 -0.952 -3.886 1.00 0.00 O ATOM 46 CB VAL A 11 -9.151 -1.707 -2.313 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.689 -2.938 -3.049 1.00 0.00 C ATOM 48 CG2 VAL A 11 -8.197 -0.942 -3.236 1.00 0.00 C ATOM 0 H VAL A 11 -11.231 -2.538 -1.183 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.924 0.036 -1.317 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.619 -2.027 -1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.858 -3.583 -3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.366 -3.487 -2.394 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -10.226 -2.621 -3.943 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.371 -1.592 -3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.734 -0.620 -4.128 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.806 -0.069 -2.713 1.00 0.00 H new ATOM 58 N SER A 12 -10.763 1.048 -3.373 1.00 0.00 N ATOM 59 CA SER A 12 -11.329 1.721 -4.529 1.00 0.00 C ATOM 60 C SER A 12 -10.570 3.003 -4.823 1.00 0.00 C ATOM 61 O SER A 12 -10.494 3.908 -3.992 1.00 0.00 O ATOM 62 CB SER A 12 -12.798 2.046 -4.300 1.00 0.00 C ATOM 63 OG SER A 12 -13.471 0.888 -3.824 1.00 0.00 O ATOM 0 H SER A 12 -10.201 1.647 -2.768 1.00 0.00 H new ATOM 0 HA SER A 12 -11.243 1.048 -5.382 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.894 2.858 -3.579 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.255 2.389 -5.228 1.00 0.00 H new ATOM 0 HG SER A 12 -13.018 0.086 -4.158 1.00 0.00 H new ATOM 69 N CYS A 13 -10.019 3.063 -6.018 1.00 0.00 N ATOM 70 CA CYS A 13 -9.261 4.230 -6.453 1.00 0.00 C ATOM 71 C CYS A 13 -10.172 5.452 -6.522 1.00 0.00 C ATOM 72 O CYS A 13 -11.395 5.323 -6.485 1.00 0.00 O ATOM 73 CB CYS A 13 -8.646 3.959 -7.827 1.00 0.00 C ATOM 74 SG CYS A 13 -7.393 5.211 -8.199 1.00 0.00 S ATOM 0 H CYS A 13 -10.079 2.317 -6.711 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.465 4.427 -5.735 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.197 2.966 -7.845 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.423 3.971 -8.592 1.00 0.00 H new ATOM 79 N ARG A 14 -9.571 6.640 -6.619 1.00 0.00 N ATOM 80 CA ARG A 14 -10.341 7.889 -6.690 1.00 0.00 C ATOM 81 C ARG A 14 -10.039 8.630 -7.988 1.00 0.00 C ATOM 82 O ARG A 14 -10.208 9.846 -8.074 1.00 0.00 O ATOM 83 CB ARG A 14 -9.998 8.783 -5.493 1.00 0.00 C ATOM 84 CG ARG A 14 -8.578 9.335 -5.641 1.00 0.00 C ATOM 85 CD ARG A 14 -8.115 9.927 -4.308 1.00 0.00 C ATOM 86 NE ARG A 14 -8.931 11.084 -3.960 1.00 0.00 N ATOM 87 CZ ARG A 14 -8.778 12.246 -4.588 1.00 0.00 C ATOM 88 NH1 ARG A 14 -7.887 12.365 -5.533 1.00 0.00 N ATOM 89 NH2 ARG A 14 -9.520 13.267 -4.259 1.00 0.00 N ATOM 0 H ARG A 14 -8.559 6.766 -6.650 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.403 7.643 -6.665 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.711 9.605 -5.426 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.081 8.213 -4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.899 8.541 -5.953 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.553 10.099 -6.418 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.186 9.174 -3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.067 10.219 -4.376 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.631 11.001 -3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.307 11.566 -5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.770 13.257 -6.014 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.217 13.174 -3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.403 14.159 -4.740 1.00 0.00 H new ATOM 103 N ILE A 15 -9.589 7.885 -8.996 1.00 0.00 N ATOM 104 CA ILE A 15 -9.259 8.470 -10.298 1.00 0.00 C ATOM 105 C ILE A 15 -9.892 7.654 -11.419 1.00 0.00 C ATOM 106 O ILE A 15 -10.359 8.204 -12.416 1.00 0.00 O ATOM 107 CB ILE A 15 -7.740 8.492 -10.488 1.00 0.00 C ATOM 108 CG1 ILE A 15 -7.082 9.230 -9.320 1.00 0.00 C ATOM 109 CG2 ILE A 15 -7.401 9.210 -11.796 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.571 8.999 -9.359 1.00 0.00 C ATOM 0 H ILE A 15 -9.444 6.877 -8.938 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.648 9.488 -10.330 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.368 7.468 -10.524 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.300 10.296 -9.381 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.491 8.874 -8.374 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.320 9.226 -11.932 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.864 8.684 -12.631 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.777 10.232 -11.758 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.101 9.524 -8.527 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.364 7.932 -9.278 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.169 9.376 -10.300 1.00 0.00 H new ATOM 122 N CYS A 16 -9.892 6.332 -11.249 1.00 0.00 N ATOM 123 CA CYS A 16 -10.455 5.427 -12.249 1.00 0.00 C ATOM 124 C CYS A 16 -11.268 4.315 -11.586 1.00 0.00 C ATOM 125 O CYS A 16 -12.021 3.607 -12.254 1.00 0.00 O ATOM 126 CB CYS A 16 -9.317 4.812 -13.061 1.00 0.00 C ATOM 127 SG CYS A 16 -8.365 3.694 -12.006 1.00 0.00 S ATOM 0 H CYS A 16 -9.508 5.865 -10.428 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.120 5.994 -12.900 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.718 4.269 -13.917 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.671 5.597 -13.455 1.00 0.00 H new ATOM 132 N LYS A 17 -11.117 4.166 -10.271 1.00 0.00 N ATOM 133 CA LYS A 17 -11.850 3.137 -9.542 1.00 0.00 C ATOM 134 C LYS A 17 -11.507 1.753 -10.079 1.00 0.00 C ATOM 135 O LYS A 17 -12.392 0.935 -10.327 1.00 0.00 O ATOM 136 CB LYS A 17 -13.352 3.385 -9.669 1.00 0.00 C ATOM 137 CG LYS A 17 -13.652 4.868 -9.431 1.00 0.00 C ATOM 138 CD LYS A 17 -15.154 5.114 -9.574 1.00 0.00 C ATOM 139 CE LYS A 17 -15.506 6.484 -8.992 1.00 0.00 C ATOM 140 NZ LYS A 17 -14.714 7.538 -9.686 1.00 0.00 N ATOM 0 H LYS A 17 -10.500 4.739 -9.695 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.563 3.183 -8.491 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.697 3.089 -10.660 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.894 2.774 -8.947 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.318 5.162 -8.436 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.103 5.480 -10.146 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.442 5.069 -10.624 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.712 4.333 -9.057 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.572 6.678 -9.111 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.296 6.501 -7.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.114 8.473 -9.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.726 7.499 -9.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.748 7.378 -10.713 1.00 0.00 H new ATOM 154 N GLY A 18 -10.213 1.498 -10.250 1.00 0.00 N ATOM 155 CA GLY A 18 -9.757 0.208 -10.752 1.00 0.00 C ATOM 156 C GLY A 18 -9.680 -0.812 -9.622 1.00 0.00 C ATOM 157 O GLY A 18 -10.681 -1.108 -8.971 1.00 0.00 O ATOM 0 H GLY A 18 -9.467 2.164 -10.049 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.438 -0.149 -11.525 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.777 0.318 -11.217 1.00 0.00 H new ATOM 161 N ASP A 19 -8.483 -1.352 -9.397 1.00 0.00 N ATOM 162 CA ASP A 19 -8.276 -2.347 -8.347 1.00 0.00 C ATOM 163 C ASP A 19 -6.935 -2.129 -7.647 1.00 0.00 C ATOM 164 O ASP A 19 -6.027 -2.953 -7.753 1.00 0.00 O ATOM 165 CB ASP A 19 -8.318 -3.743 -8.967 1.00 0.00 C ATOM 166 CG ASP A 19 -7.119 -3.948 -9.889 1.00 0.00 C ATOM 167 OD1 ASP A 19 -6.793 -3.026 -10.619 1.00 0.00 O ATOM 168 OD2 ASP A 19 -6.544 -5.023 -9.850 1.00 0.00 O ATOM 0 H ASP A 19 -7.644 -1.117 -9.927 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.067 -2.247 -7.603 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.314 -4.498 -8.181 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.243 -3.872 -9.528 1.00 0.00 H new ATOM 173 N HIS A 20 -6.815 -1.016 -6.924 1.00 0.00 N ATOM 174 CA HIS A 20 -5.584 -0.711 -6.210 1.00 0.00 C ATOM 175 C HIS A 20 -5.878 0.203 -5.024 1.00 0.00 C ATOM 176 O HIS A 20 -6.985 0.719 -4.869 1.00 0.00 O ATOM 177 CB HIS A 20 -4.563 -0.042 -7.158 1.00 0.00 C ATOM 178 CG HIS A 20 -5.285 0.666 -8.271 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.476 0.089 -9.515 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.860 1.908 -8.341 1.00 0.00 C ATOM 181 CE1 HIS A 20 -6.143 0.975 -10.275 1.00 0.00 C ATOM 182 NE2 HIS A 20 -6.402 2.103 -9.607 1.00 0.00 N ATOM 0 H HIS A 20 -7.551 -0.318 -6.820 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.156 -1.643 -5.840 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.948 0.667 -6.603 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.890 -0.794 -7.570 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.167 -0.840 -9.803 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.888 2.627 -7.535 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.434 0.797 -11.300 1.00 0.00 H new ATOM 189 N TRP A 21 -4.865 0.385 -4.196 1.00 0.00 N ATOM 190 CA TRP A 21 -4.976 1.228 -3.011 1.00 0.00 C ATOM 191 C TRP A 21 -4.913 2.704 -3.394 1.00 0.00 C ATOM 192 O TRP A 21 -4.470 3.536 -2.604 1.00 0.00 O ATOM 193 CB TRP A 21 -3.833 0.904 -2.040 1.00 0.00 C ATOM 194 CG TRP A 21 -4.124 -0.380 -1.324 1.00 0.00 C ATOM 195 CD1 TRP A 21 -4.206 -1.595 -1.911 1.00 0.00 C ATOM 196 CD2 TRP A 21 -4.371 -0.593 0.096 1.00 0.00 C ATOM 197 NE1 TRP A 21 -4.488 -2.541 -0.942 1.00 0.00 N ATOM 198 CE2 TRP A 21 -4.599 -1.973 0.310 1.00 0.00 C ATOM 199 CE3 TRP A 21 -4.420 0.268 1.207 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -4.865 -2.481 1.582 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -4.688 -0.240 2.489 1.00 0.00 C ATOM 202 CH2 TRP A 21 -4.910 -1.611 2.677 1.00 0.00 C ATOM 0 H TRP A 21 -3.947 -0.042 -4.321 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.935 1.030 -2.532 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.893 0.822 -2.585 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.715 1.714 -1.320 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -4.073 -1.794 -2.964 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -4.600 -3.537 -1.130 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -4.251 1.326 1.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.035 -3.539 1.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -4.723 0.430 3.335 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.115 -1.995 3.665 1.00 0.00 H new ATOM 213 N THR A 22 -5.354 3.018 -4.607 1.00 0.00 N ATOM 214 CA THR A 22 -5.339 4.397 -5.082 1.00 0.00 C ATOM 215 C THR A 22 -3.905 4.905 -5.199 1.00 0.00 C ATOM 216 O THR A 22 -3.411 5.145 -6.299 1.00 0.00 O ATOM 217 CB THR A 22 -6.131 5.295 -4.121 1.00 0.00 C ATOM 218 OG1 THR A 22 -7.308 4.618 -3.706 1.00 0.00 O ATOM 219 CG2 THR A 22 -6.515 6.599 -4.827 1.00 0.00 C ATOM 0 H THR A 22 -5.724 2.342 -5.275 1.00 0.00 H new ATOM 0 HA THR A 22 -5.805 4.428 -6.067 1.00 0.00 H new ATOM 0 HB THR A 22 -5.514 5.525 -3.252 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.814 5.189 -3.091 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.077 7.233 -4.141 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.612 7.120 -5.145 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.130 6.374 -5.698 1.00 0.00 H new ATOM 227 N THR A 23 -3.243 5.065 -4.057 1.00 0.00 N ATOM 228 CA THR A 23 -1.864 5.544 -4.043 1.00 0.00 C ATOM 229 C THR A 23 -1.043 4.867 -5.138 1.00 0.00 C ATOM 230 O THR A 23 -0.313 5.529 -5.876 1.00 0.00 O ATOM 231 CB THR A 23 -1.229 5.263 -2.680 1.00 0.00 C ATOM 232 OG1 THR A 23 -2.132 5.646 -1.652 1.00 0.00 O ATOM 233 CG2 THR A 23 0.070 6.059 -2.546 1.00 0.00 C ATOM 0 H THR A 23 -3.635 4.872 -3.135 1.00 0.00 H new ATOM 0 HA THR A 23 -1.873 6.618 -4.228 1.00 0.00 H new ATOM 0 HB THR A 23 -1.009 4.199 -2.593 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.728 5.465 -0.778 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.521 5.858 -1.574 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.761 5.763 -3.335 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.145 7.124 -2.633 1.00 0.00 H new ATOM 241 N ARG A 24 -1.165 3.543 -5.238 1.00 0.00 N ATOM 242 CA ARG A 24 -0.425 2.787 -6.250 1.00 0.00 C ATOM 243 C ARG A 24 -1.231 2.682 -7.543 1.00 0.00 C ATOM 244 O ARG A 24 -1.081 1.724 -8.302 1.00 0.00 O ATOM 245 CB ARG A 24 -0.106 1.383 -5.724 1.00 0.00 C ATOM 246 CG ARG A 24 -1.393 0.559 -5.616 1.00 0.00 C ATOM 247 CD ARG A 24 -1.153 -0.656 -4.718 1.00 0.00 C ATOM 248 NE ARG A 24 -2.256 -1.601 -4.843 1.00 0.00 N ATOM 249 CZ ARG A 24 -2.147 -2.848 -4.395 1.00 0.00 C ATOM 250 NH1 ARG A 24 -1.039 -3.244 -3.832 1.00 0.00 N ATOM 251 NH2 ARG A 24 -3.150 -3.675 -4.518 1.00 0.00 N ATOM 0 H ARG A 24 -1.763 2.976 -4.637 1.00 0.00 H new ATOM 0 HA ARG A 24 0.505 3.315 -6.462 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.598 0.887 -6.392 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.375 1.452 -4.748 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.196 1.173 -5.207 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.713 0.234 -6.606 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.216 -1.141 -4.993 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.054 -0.337 -3.681 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.126 -1.300 -5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.256 -2.597 -3.736 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.955 -4.201 -3.488 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.016 -3.364 -4.958 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.067 -4.632 -4.175 1.00 0.00 H new ATOM 265 N CYS A 25 -2.081 3.675 -7.792 1.00 0.00 N ATOM 266 CA CYS A 25 -2.900 3.680 -8.999 1.00 0.00 C ATOM 267 C CYS A 25 -2.017 3.883 -10.238 1.00 0.00 C ATOM 268 O CYS A 25 -1.110 4.714 -10.216 1.00 0.00 O ATOM 269 CB CYS A 25 -3.938 4.807 -8.914 1.00 0.00 C ATOM 270 SG CYS A 25 -4.677 5.090 -10.544 1.00 0.00 S ATOM 0 H CYS A 25 -2.219 4.479 -7.180 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.411 2.721 -9.083 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.713 4.545 -8.194 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.466 5.722 -8.555 1.00 0.00 H new ATOM 275 N PRO A 26 -2.252 3.161 -11.316 1.00 0.00 N ATOM 276 CA PRO A 26 -1.439 3.311 -12.561 1.00 0.00 C ATOM 277 C PRO A 26 -1.761 4.615 -13.293 1.00 0.00 C ATOM 278 O PRO A 26 -1.370 4.804 -14.445 1.00 0.00 O ATOM 279 CB PRO A 26 -1.833 2.085 -13.398 1.00 0.00 C ATOM 280 CG PRO A 26 -3.227 1.765 -12.964 1.00 0.00 C ATOM 281 CD PRO A 26 -3.302 2.133 -11.479 1.00 0.00 C ATOM 0 HA PRO A 26 -0.369 3.360 -12.359 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.790 2.303 -14.465 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.159 1.248 -13.216 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.956 2.332 -13.544 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.450 0.709 -13.116 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.285 2.520 -11.212 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.117 1.268 -10.843 1.00 0.00 H new ATOM 289 N TYR A 27 -2.473 5.510 -12.611 1.00 0.00 N ATOM 290 CA TYR A 27 -2.845 6.800 -13.195 1.00 0.00 C ATOM 291 C TYR A 27 -2.909 7.873 -12.114 1.00 0.00 C ATOM 292 O TYR A 27 -3.880 8.625 -12.029 1.00 0.00 O ATOM 293 CB TYR A 27 -4.208 6.692 -13.883 1.00 0.00 C ATOM 294 CG TYR A 27 -4.183 5.565 -14.894 1.00 0.00 C ATOM 295 CD1 TYR A 27 -3.320 5.633 -15.994 1.00 0.00 C ATOM 296 CD2 TYR A 27 -5.023 4.453 -14.734 1.00 0.00 C ATOM 297 CE1 TYR A 27 -3.294 4.595 -16.932 1.00 0.00 C ATOM 298 CE2 TYR A 27 -4.998 3.415 -15.672 1.00 0.00 C ATOM 299 CZ TYR A 27 -4.134 3.485 -16.771 1.00 0.00 C ATOM 300 OH TYR A 27 -4.109 2.461 -17.695 1.00 0.00 O ATOM 0 H TYR A 27 -2.804 5.368 -11.657 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.088 7.076 -13.929 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.987 6.511 -13.142 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.451 7.632 -14.378 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.673 6.489 -16.119 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.690 4.398 -13.886 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.627 4.649 -17.780 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.646 2.560 -15.548 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.751 1.769 -17.433 1.00 0.00 H new ATOM 310 N LYS A 28 -1.868 7.939 -11.289 1.00 0.00 N ATOM 311 CA LYS A 28 -1.814 8.928 -10.213 1.00 0.00 C ATOM 312 C LYS A 28 -1.349 10.276 -10.756 1.00 0.00 C ATOM 313 O LYS A 28 -0.904 11.142 -10.003 1.00 0.00 O ATOM 314 CB LYS A 28 -0.871 8.452 -9.094 1.00 0.00 C ATOM 315 CG LYS A 28 0.335 7.713 -9.690 1.00 0.00 C ATOM 316 CD LYS A 28 1.021 8.587 -10.743 1.00 0.00 C ATOM 317 CE LYS A 28 2.406 8.018 -11.057 1.00 0.00 C ATOM 318 NZ LYS A 28 2.931 8.645 -12.302 1.00 0.00 N ATOM 0 H LYS A 28 -1.055 7.325 -11.342 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.815 9.044 -9.799 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.530 9.306 -8.509 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.409 7.793 -8.412 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.042 7.459 -8.900 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.010 6.775 -10.140 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.417 8.623 -11.650 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.111 9.610 -10.379 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.086 8.209 -10.227 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.347 6.936 -11.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.872 8.258 -12.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.286 8.441 -13.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.002 9.674 -12.169 1.00 0.00 H new ATOM 332 N ASP A 29 -1.453 10.439 -12.069 1.00 0.00 N ATOM 333 CA ASP A 29 -1.045 11.666 -12.718 1.00 0.00 C ATOM 334 C ASP A 29 -1.787 12.866 -12.137 1.00 0.00 C ATOM 335 O ASP A 29 -1.526 14.012 -12.499 1.00 0.00 O ATOM 336 CB ASP A 29 -1.312 11.525 -14.219 1.00 0.00 C ATOM 337 CG ASP A 29 -2.768 11.848 -14.556 1.00 0.00 C ATOM 338 OD1 ASP A 29 -3.640 11.364 -13.854 1.00 0.00 O ATOM 339 OD2 ASP A 29 -2.988 12.574 -15.512 1.00 0.00 O ATOM 0 H ASP A 29 -1.819 9.729 -12.703 1.00 0.00 H new ATOM 0 HA ASP A 29 0.018 11.839 -12.548 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.652 12.192 -14.772 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -1.079 10.509 -14.538 1.00 0.00 H new ATOM 344 N THR A 30 -2.709 12.580 -11.235 1.00 0.00 N ATOM 345 CA THR A 30 -3.497 13.626 -10.592 1.00 0.00 C ATOM 346 C THR A 30 -2.710 14.262 -9.452 1.00 0.00 C ATOM 347 O THR A 30 -2.989 15.390 -9.045 1.00 0.00 O ATOM 348 CB THR A 30 -4.801 13.036 -10.048 1.00 0.00 C ATOM 349 OG1 THR A 30 -4.501 12.034 -9.088 1.00 0.00 O ATOM 350 CG2 THR A 30 -5.603 12.423 -11.197 1.00 0.00 C ATOM 0 H THR A 30 -2.933 11.633 -10.929 1.00 0.00 H new ATOM 0 HA THR A 30 -3.726 14.392 -11.333 1.00 0.00 H new ATOM 0 HB THR A 30 -5.389 13.824 -9.578 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.335 11.657 -8.738 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.531 12.003 -10.809 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.833 13.194 -11.932 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.017 11.634 -11.669 1.00 0.00 H new ATOM 358 N LEU A 31 -1.725 13.531 -8.939 1.00 0.00 N ATOM 359 CA LEU A 31 -0.903 14.034 -7.844 1.00 0.00 C ATOM 360 C LEU A 31 -0.060 15.218 -8.316 1.00 0.00 C ATOM 361 O LEU A 31 -0.249 16.346 -7.863 1.00 0.00 O ATOM 362 CB LEU A 31 0.009 12.911 -7.323 1.00 0.00 C ATOM 363 CG LEU A 31 0.409 13.181 -5.866 1.00 0.00 C ATOM 364 CD1 LEU A 31 1.314 12.050 -5.372 1.00 0.00 C ATOM 365 CD2 LEU A 31 1.157 14.518 -5.769 1.00 0.00 C ATOM 0 H LEU A 31 -1.478 12.595 -9.261 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.554 14.370 -7.037 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.506 11.953 -7.394 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.901 12.840 -7.945 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.488 13.229 -5.248 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.600 12.239 -4.337 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.779 11.102 -5.434 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.209 12.002 -5.993 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.438 14.703 -4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.054 14.479 -6.387 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.511 15.323 -6.119 1.00 0.00 H new ATOM 377 N GLY A 32 0.869 14.950 -9.228 1.00 0.00 N ATOM 378 CA GLY A 32 1.734 15.999 -9.753 1.00 0.00 C ATOM 379 C GLY A 32 2.464 15.528 -11.007 1.00 0.00 C ATOM 380 O GLY A 32 2.094 14.490 -11.528 1.00 0.00 O ATOM 0 H GLY A 32 1.041 14.023 -9.616 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.140 16.883 -9.984 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.459 16.291 -8.994 1.00 0.00 H new TER 384 GLY A 32 HETATM 385 ZN ZN A 300 -6.769 4.263 -10.502 1.00 0.00 ZN