USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 179 hydrogens (5 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00392 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 3:sc= 0.128 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -4.713 9.535 6.614 1.00 0.00 C HETATM 2 O ACE A 0 -3.868 10.432 6.542 1.00 0.00 O HETATM 3 CH3 ACE A 0 -4.198 8.148 7.041 1.00 0.00 C HETATM 0 H1 ACE A 0 -4.701 7.840 7.958 1.00 0.00 H new HETATM 0 H2 ACE A 0 -4.405 7.424 6.253 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.123 8.197 7.215 1.00 0.00 H new ATOM 7 N PRO A 1 -6.023 9.776 6.307 1.00 0.00 N ATOM 8 CA PRO A 1 -7.128 8.787 6.426 1.00 0.00 C ATOM 9 C PRO A 1 -7.297 7.884 5.162 1.00 0.00 C ATOM 10 O PRO A 1 -8.044 8.191 4.226 1.00 0.00 O ATOM 11 CB PRO A 1 -8.337 9.708 6.701 1.00 0.00 C ATOM 12 CG PRO A 1 -8.034 11.006 5.950 1.00 0.00 C ATOM 13 CD PRO A 1 -6.515 11.143 6.056 1.00 0.00 C ATOM 0 HA PRO A 1 -6.966 8.040 7.203 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -9.264 9.256 6.348 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -8.458 9.890 7.769 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -8.359 10.952 4.911 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -8.545 11.857 6.400 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -6.091 11.552 5.139 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -6.235 11.817 6.865 1.00 0.00 H new ATOM 21 N CYS A 2 -6.589 6.746 5.182 1.00 0.00 N ATOM 22 CA CYS A 2 -6.689 5.695 4.138 1.00 0.00 C ATOM 23 C CYS A 2 -7.925 4.769 4.360 1.00 0.00 C ATOM 24 O CYS A 2 -8.231 4.455 5.518 1.00 0.00 O ATOM 25 CB CYS A 2 -5.400 4.859 4.140 1.00 0.00 C ATOM 26 SG CYS A 2 -5.366 3.620 2.837 1.00 0.00 S ATOM 0 H CYS A 2 -5.925 6.520 5.923 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.819 6.185 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.543 5.522 4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.295 4.366 5.106 1.00 0.00 H new ATOM 31 N PRO A 3 -8.633 4.269 3.305 1.00 0.00 N ATOM 32 CA PRO A 3 -9.747 3.295 3.460 1.00 0.00 C ATOM 33 C PRO A 3 -9.331 1.953 4.157 1.00 0.00 C ATOM 34 O PRO A 3 -8.249 1.457 3.832 1.00 0.00 O ATOM 35 CB PRO A 3 -10.210 3.062 2.005 1.00 0.00 C ATOM 36 CG PRO A 3 -9.670 4.244 1.195 1.00 0.00 C ATOM 37 CD PRO A 3 -8.366 4.617 1.898 1.00 0.00 C ATOM 0 HA PRO A 3 -10.527 3.679 4.117 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.826 2.117 1.620 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.297 3.012 1.945 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.497 3.968 0.155 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.372 5.078 1.191 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.519 4.059 1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.134 5.676 1.782 1.00 0.00 H new ATOM 45 N PRO A 4 -10.111 1.323 5.082 1.00 0.00 N ATOM 46 CA PRO A 4 -9.745 0.002 5.675 1.00 0.00 C ATOM 47 C PRO A 4 -9.677 -1.231 4.715 1.00 0.00 C ATOM 48 O PRO A 4 -8.931 -2.172 5.002 1.00 0.00 O ATOM 49 CB PRO A 4 -10.788 -0.153 6.796 1.00 0.00 C ATOM 50 CG PRO A 4 -12.005 0.651 6.330 1.00 0.00 C ATOM 51 CD PRO A 4 -11.418 1.825 5.545 1.00 0.00 C ATOM 0 HA PRO A 4 -8.707 0.007 6.008 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.045 -1.201 6.952 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.406 0.226 7.744 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.663 0.047 5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.598 0.998 7.176 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.057 2.106 4.708 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.307 2.710 6.172 1.00 0.00 H new ATOM 59 N VAL A 5 -10.394 -1.204 3.572 1.00 0.00 N ATOM 60 CA VAL A 5 -10.194 -2.173 2.456 1.00 0.00 C ATOM 61 C VAL A 5 -8.853 -1.943 1.684 1.00 0.00 C ATOM 62 O VAL A 5 -8.175 -2.937 1.422 1.00 0.00 O ATOM 63 CB VAL A 5 -11.475 -2.301 1.580 1.00 0.00 C ATOM 64 CG1 VAL A 5 -11.337 -3.226 0.349 1.00 0.00 C ATOM 65 CG2 VAL A 5 -12.744 -2.737 2.356 1.00 0.00 C ATOM 0 H VAL A 5 -11.126 -0.517 3.390 1.00 0.00 H new ATOM 0 HA VAL A 5 -10.056 -3.166 2.884 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.595 -1.274 1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.281 -3.249 -0.196 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.550 -2.848 -0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -11.083 -4.234 0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -13.587 -2.800 1.668 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.574 -3.712 2.813 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -12.964 -2.006 3.134 1.00 0.00 H new ATOM 75 N CYS A 6 -8.438 -0.694 1.374 1.00 0.00 N ATOM 76 CA CYS A 6 -7.049 -0.390 0.902 1.00 0.00 C ATOM 77 C CYS A 6 -5.845 -0.864 1.750 1.00 0.00 C ATOM 78 O CYS A 6 -4.776 -1.176 1.219 1.00 0.00 O ATOM 79 CB CYS A 6 -6.840 1.135 0.842 1.00 0.00 C ATOM 80 SG CYS A 6 -5.290 1.473 -0.031 1.00 0.00 S ATOM 0 H CYS A 6 -9.039 0.127 1.439 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.034 -0.939 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.675 1.611 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.806 1.552 1.849 1.00 0.00 H new ATOM 85 N VAL A 7 -6.039 -0.871 3.069 1.00 0.00 N ATOM 86 CA VAL A 7 -5.057 -1.465 4.036 1.00 0.00 C ATOM 87 C VAL A 7 -4.688 -2.976 3.737 1.00 0.00 C ATOM 88 O VAL A 7 -3.537 -3.367 3.950 1.00 0.00 O ATOM 89 CB VAL A 7 -5.452 -1.092 5.509 1.00 0.00 C ATOM 90 CG1 VAL A 7 -4.577 -1.763 6.595 1.00 0.00 C ATOM 91 CG2 VAL A 7 -5.414 0.442 5.765 1.00 0.00 C ATOM 0 H VAL A 7 -6.866 -0.474 3.515 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.083 -1.001 3.884 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.470 -1.473 5.596 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.919 -1.451 7.582 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.658 -2.847 6.509 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.537 -1.465 6.460 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.695 0.646 6.798 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.407 0.816 5.583 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.113 0.940 5.094 1.00 0.00 H new ATOM 101 N ALA A 8 -5.612 -3.762 3.149 1.00 0.00 N ATOM 102 CA ALA A 8 -5.269 -4.944 2.309 1.00 0.00 C ATOM 103 C ALA A 8 -4.833 -4.603 0.838 1.00 0.00 C ATOM 104 O ALA A 8 -3.770 -5.065 0.417 1.00 0.00 O ATOM 105 CB ALA A 8 -6.466 -5.915 2.342 1.00 0.00 C ATOM 0 H ALA A 8 -6.616 -3.602 3.238 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.380 -5.408 2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.241 -6.791 1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.654 -6.226 3.370 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.350 -5.416 1.946 1.00 0.00 H new ATOM 111 N GLN A 9 -5.644 -3.843 0.062 1.00 0.00 N ATOM 112 CA GLN A 9 -5.475 -3.609 -1.389 1.00 0.00 C ATOM 113 C GLN A 9 -5.089 -2.157 -1.763 1.00 0.00 C ATOM 114 O GLN A 9 -5.971 -1.346 -2.072 1.00 0.00 O ATOM 115 CB GLN A 9 -6.729 -4.050 -2.198 1.00 0.00 C ATOM 116 CG GLN A 9 -8.139 -3.616 -1.731 1.00 0.00 C ATOM 117 CD GLN A 9 -9.221 -3.837 -2.800 1.00 0.00 C ATOM 118 OE1 GLN A 9 -9.427 -2.998 -3.676 1.00 0.00 O ATOM 119 NE2 GLN A 9 -9.930 -4.956 -2.756 1.00 0.00 N ATOM 0 H GLN A 9 -6.459 -3.362 0.443 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.628 -4.236 -1.666 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.600 -3.690 -3.219 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.722 -5.139 -2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.405 -4.172 -0.832 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.116 -2.561 -1.458 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.751 -5.645 -2.025 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.655 -5.128 -3.453 1.00 0.00 H new ATOM 128 N CYS A 10 -3.786 -1.815 -1.815 1.00 0.00 N ATOM 129 CA CYS A 10 -3.373 -0.410 -2.084 1.00 0.00 C ATOM 130 C CYS A 10 -3.202 -0.112 -3.596 1.00 0.00 C ATOM 131 O CYS A 10 -2.185 -0.381 -4.239 1.00 0.00 O ATOM 132 CB CYS A 10 -2.157 -0.010 -1.224 1.00 0.00 C ATOM 133 SG CYS A 10 -2.264 1.746 -0.842 1.00 0.00 S ATOM 0 H CYS A 10 -3.014 -2.468 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.192 0.238 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.137 -0.595 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.231 -0.224 -1.758 1.00 0.00 H new ATOM 138 N VAL A 11 -4.305 0.444 -4.099 1.00 0.00 N ATOM 139 CA VAL A 11 -4.622 0.592 -5.527 1.00 0.00 C ATOM 140 C VAL A 11 -4.636 2.101 -5.964 1.00 0.00 C ATOM 141 O VAL A 11 -4.593 2.992 -5.108 1.00 0.00 O ATOM 142 CB VAL A 11 -5.958 -0.177 -5.805 1.00 0.00 C ATOM 143 CG1 VAL A 11 -5.829 -1.690 -5.532 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.204 0.360 -5.057 1.00 0.00 C ATOM 0 H VAL A 11 -5.037 0.822 -3.498 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.844 0.148 -6.148 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.126 0.004 -6.867 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.781 -2.180 -5.739 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.057 -2.111 -6.176 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.558 -1.850 -4.488 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.074 -0.242 -5.320 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.035 0.304 -3.982 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.381 1.397 -5.343 1.00 0.00 H new ATOM 154 N PRO A 12 -4.723 2.436 -7.281 1.00 0.00 N ATOM 155 CA PRO A 12 -4.869 3.841 -7.757 1.00 0.00 C ATOM 156 C PRO A 12 -6.115 4.688 -7.380 1.00 0.00 C ATOM 157 O PRO A 12 -5.990 5.910 -7.249 1.00 0.00 O ATOM 158 CB PRO A 12 -4.699 3.716 -9.285 1.00 0.00 C ATOM 159 CG PRO A 12 -3.978 2.389 -9.522 1.00 0.00 C ATOM 160 CD PRO A 12 -4.414 1.489 -8.365 1.00 0.00 C ATOM 0 HA PRO A 12 -4.129 4.437 -7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.666 3.730 -9.788 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.121 4.550 -9.683 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.254 1.956 -10.484 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.896 2.524 -9.531 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.284 0.888 -8.631 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.623 0.796 -8.077 1.00 0.00 H new ATOM 168 N THR A 13 -7.275 4.054 -7.146 1.00 0.00 N ATOM 169 CA THR A 13 -8.394 4.686 -6.376 1.00 0.00 C ATOM 170 C THR A 13 -8.088 4.999 -4.867 1.00 0.00 C ATOM 171 O THR A 13 -8.734 5.879 -4.290 1.00 0.00 O ATOM 172 CB THR A 13 -9.712 3.867 -6.499 1.00 0.00 C ATOM 173 OG1 THR A 13 -9.569 2.564 -5.937 1.00 0.00 O ATOM 174 CG2 THR A 13 -10.245 3.723 -7.934 1.00 0.00 C ATOM 0 H THR A 13 -7.476 3.108 -7.471 1.00 0.00 H new ATOM 0 HA THR A 13 -8.517 5.658 -6.853 1.00 0.00 H new ATOM 0 HB THR A 13 -10.442 4.452 -5.939 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.413 2.074 -6.027 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.165 3.138 -7.924 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.448 4.711 -8.348 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.501 3.218 -8.550 1.00 0.00 H new ATOM 182 N CYS A 14 -7.113 4.299 -4.253 1.00 0.00 N ATOM 183 CA CYS A 14 -6.634 4.582 -2.877 1.00 0.00 C ATOM 184 C CYS A 14 -5.537 5.683 -2.831 1.00 0.00 C ATOM 185 O CYS A 14 -4.751 5.802 -3.779 1.00 0.00 O ATOM 186 CB CYS A 14 -6.314 3.268 -2.169 1.00 0.00 C ATOM 187 SG CYS A 14 -5.182 3.302 -0.797 1.00 0.00 S ATOM 0 H CYS A 14 -6.631 3.517 -4.696 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.431 5.044 -2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.254 2.844 -1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.914 2.579 -2.913 1.00 0.00 H new ATOM 192 N PRO A 15 -5.488 6.534 -1.763 1.00 0.00 N ATOM 193 CA PRO A 15 -4.712 7.797 -1.769 1.00 0.00 C ATOM 194 C PRO A 15 -3.169 7.630 -1.813 1.00 0.00 C ATOM 195 O PRO A 15 -2.636 6.544 -1.573 1.00 0.00 O ATOM 196 CB PRO A 15 -5.237 8.518 -0.511 1.00 0.00 C ATOM 197 CG PRO A 15 -5.914 7.472 0.384 1.00 0.00 C ATOM 198 CD PRO A 15 -6.335 6.359 -0.567 1.00 0.00 C ATOM 0 HA PRO A 15 -4.862 8.367 -2.686 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.418 9.003 0.021 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.945 9.300 -0.787 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.229 7.102 1.147 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.774 7.894 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.184 5.378 -0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.393 6.435 -0.819 1.00 0.00 H new ATOM 206 N GLN A 16 -2.461 8.719 -2.164 1.00 0.00 N ATOM 207 CA GLN A 16 -0.986 8.693 -2.380 1.00 0.00 C ATOM 208 C GLN A 16 -0.084 8.657 -1.120 1.00 0.00 C ATOM 209 O GLN A 16 0.958 7.995 -1.138 1.00 0.00 O ATOM 210 CB GLN A 16 -0.534 9.795 -3.375 1.00 0.00 C ATOM 211 CG GLN A 16 -1.071 9.640 -4.819 1.00 0.00 C ATOM 212 CD GLN A 16 -0.551 10.725 -5.774 1.00 0.00 C ATOM 213 OE1 GLN A 16 0.533 10.607 -6.343 1.00 0.00 O ATOM 214 NE2 GLN A 16 -1.303 11.799 -5.966 1.00 0.00 N ATOM 0 H GLN A 16 -2.881 9.637 -2.307 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.824 7.710 -2.822 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.851 10.763 -2.988 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.555 9.807 -3.409 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.787 8.660 -5.203 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.160 9.672 -4.801 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.200 11.885 -5.488 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.985 12.539 -6.591 1.00 0.00 H new ATOM 223 N TYR A 17 -0.507 9.290 -0.017 1.00 0.00 N ATOM 224 CA TYR A 17 -0.092 8.907 1.347 1.00 0.00 C ATOM 225 C TYR A 17 -0.341 7.419 1.779 1.00 0.00 C ATOM 226 O TYR A 17 0.409 6.923 2.625 1.00 0.00 O ATOM 227 CB TYR A 17 -0.744 9.947 2.302 1.00 0.00 C ATOM 228 CG TYR A 17 -2.283 10.071 2.397 1.00 0.00 C ATOM 229 CD1 TYR A 17 -3.035 9.103 3.071 1.00 0.00 C ATOM 230 CD2 TYR A 17 -2.938 11.168 1.823 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.419 9.217 3.147 1.00 0.00 C ATOM 232 CE2 TYR A 17 -4.322 11.290 1.919 1.00 0.00 C ATOM 233 CZ TYR A 17 -5.063 10.312 2.579 1.00 0.00 C ATOM 234 OH TYR A 17 -6.429 10.408 2.641 1.00 0.00 O ATOM 0 H TYR A 17 -1.147 10.083 -0.041 1.00 0.00 H new ATOM 0 HA TYR A 17 0.997 8.932 1.391 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.376 9.736 3.306 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.359 10.927 2.021 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.539 8.263 3.534 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.367 11.923 1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.996 8.454 3.648 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.821 12.142 1.482 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.787 9.657 3.159 1.00 0.00 H new ATOM 244 N CYS A 18 -1.349 6.713 1.210 1.00 0.00 N ATOM 245 CA CYS A 18 -1.586 5.278 1.458 1.00 0.00 C ATOM 246 C CYS A 18 -0.648 4.313 0.682 1.00 0.00 C ATOM 247 O CYS A 18 -0.059 3.407 1.277 1.00 0.00 O ATOM 248 CB CYS A 18 -3.080 4.936 1.279 1.00 0.00 C ATOM 249 SG CYS A 18 -3.476 3.454 2.221 1.00 0.00 S ATOM 0 H CYS A 18 -2.020 7.129 0.564 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.315 5.106 2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.697 5.769 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.304 4.779 0.224 1.00 0.00 H new ATOM 254 N CYS A 19 -0.543 4.519 -0.639 1.00 0.00 N ATOM 255 CA CYS A 19 0.228 3.651 -1.554 1.00 0.00 C ATOM 256 C CYS A 19 1.629 4.260 -1.871 1.00 0.00 C ATOM 257 O CYS A 19 1.691 5.391 -2.368 1.00 0.00 O ATOM 258 CB CYS A 19 -0.557 3.415 -2.858 1.00 0.00 C ATOM 259 SG CYS A 19 -2.238 2.855 -2.513 1.00 0.00 S ATOM 0 H CYS A 19 -0.995 5.301 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 19 0.383 2.695 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.590 4.337 -3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.041 2.673 -3.467 1.00 0.00 H new ATOM 264 N PRO A 20 2.761 3.518 -1.707 1.00 0.00 N ATOM 265 CA PRO A 20 3.994 3.698 -2.519 1.00 0.00 C ATOM 266 C PRO A 20 3.797 3.723 -4.075 1.00 0.00 C ATOM 267 O PRO A 20 2.702 3.742 -4.648 1.00 0.00 O ATOM 268 CB PRO A 20 4.863 2.481 -2.047 1.00 0.00 C ATOM 269 CG PRO A 20 4.259 1.980 -0.748 1.00 0.00 C ATOM 270 CD PRO A 20 2.785 2.223 -1.026 1.00 0.00 C ATOM 0 HA PRO A 20 4.440 4.679 -2.358 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.864 1.693 -2.800 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.900 2.782 -1.899 1.00 0.00 H new ATOM 0 HG2 PRO A 20 4.480 0.928 -0.565 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.616 2.536 0.119 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.362 1.436 -1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.204 2.246 -0.104 1.00 0.00 H new ATOM 278 N ALA A 21 4.962 3.633 -4.696 1.00 0.00 N ATOM 279 CA ALA A 21 5.109 3.037 -6.043 1.00 0.00 C ATOM 280 C ALA A 21 6.419 2.216 -6.043 1.00 0.00 C ATOM 281 O ALA A 21 7.523 2.703 -6.308 1.00 0.00 O ATOM 282 CB ALA A 21 5.085 4.066 -7.171 1.00 0.00 C ATOM 0 H ALA A 21 5.839 3.966 -4.294 1.00 0.00 H new ATOM 0 HA ALA A 21 4.250 2.397 -6.244 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.198 3.558 -8.129 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.136 4.603 -7.154 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.904 4.773 -7.036 1.00 0.00 H new ATOM 288 N LYS A 22 6.220 0.941 -5.711 1.00 0.00 N ATOM 289 CA LYS A 22 7.299 -0.073 -5.576 1.00 0.00 C ATOM 290 C LYS A 22 7.526 -0.774 -6.946 1.00 0.00 C ATOM 291 O LYS A 22 6.707 -1.583 -7.396 1.00 0.00 O ATOM 292 CB LYS A 22 7.017 -1.029 -4.381 1.00 0.00 C ATOM 293 CG LYS A 22 5.717 -1.876 -4.405 1.00 0.00 C ATOM 294 CD LYS A 22 5.433 -2.670 -3.112 1.00 0.00 C ATOM 295 CE LYS A 22 4.977 -1.804 -1.920 1.00 0.00 C ATOM 296 NZ LYS A 22 4.652 -2.631 -0.743 1.00 0.00 N ATOM 0 H LYS A 22 5.292 0.563 -5.522 1.00 0.00 H new ATOM 0 HA LYS A 22 8.246 0.404 -5.323 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.859 -1.716 -4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.006 -0.429 -3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.873 -1.214 -4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.772 -2.576 -5.239 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.665 -3.415 -3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.335 -3.212 -2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.764 -1.095 -1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.103 -1.219 -2.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.349 -2.017 0.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.884 -3.290 -0.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.493 -3.170 -0.455 1.00 0.00 H new ATOM 310 N ARG A 23 8.616 -0.385 -7.633 1.00 0.00 N ATOM 311 CA ARG A 23 8.846 -0.734 -9.061 1.00 0.00 C ATOM 312 C ARG A 23 10.360 -0.610 -9.381 1.00 0.00 C ATOM 313 O ARG A 23 10.966 0.450 -9.185 1.00 0.00 O ATOM 314 CB ARG A 23 7.955 0.098 -10.037 1.00 0.00 C ATOM 315 CG ARG A 23 8.047 1.643 -9.961 1.00 0.00 C ATOM 316 CD ARG A 23 6.975 2.354 -10.804 1.00 0.00 C ATOM 317 NE ARG A 23 7.058 3.827 -10.631 1.00 0.00 N ATOM 318 CZ ARG A 23 6.136 4.701 -11.074 1.00 0.00 C ATOM 319 NH1 ARG A 23 5.043 4.353 -11.750 1.00 0.00 N ATOM 320 NH2 ARG A 23 6.323 5.983 -10.820 1.00 0.00 N ATOM 0 H ARG A 23 9.362 0.177 -7.223 1.00 0.00 H new ATOM 0 HA ARG A 23 8.541 -1.768 -9.218 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.203 -0.202 -11.055 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.916 -0.184 -9.865 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.950 1.956 -8.921 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.034 1.959 -10.298 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.105 2.099 -11.856 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.985 2.004 -10.511 1.00 0.00 H new ATOM 0 HE ARG A 23 7.871 4.202 -10.142 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.865 3.371 -11.961 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.384 5.068 -12.057 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.148 6.285 -10.302 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.643 6.671 -11.142 1.00 0.00 H new ATOM 334 N LYS A 24 10.959 -1.709 -9.878 1.00 0.00 N ATOM 335 CA LYS A 24 12.399 -1.753 -10.257 1.00 0.00 C ATOM 336 C LYS A 24 12.565 -2.624 -11.537 1.00 0.00 C ATOM 337 O LYS A 24 12.816 -2.096 -12.620 1.00 0.00 O ATOM 338 CB LYS A 24 13.281 -2.164 -9.038 1.00 0.00 C ATOM 339 CG LYS A 24 14.813 -2.097 -9.237 1.00 0.00 C ATOM 340 CD LYS A 24 15.380 -0.670 -9.381 1.00 0.00 C ATOM 341 CE LYS A 24 16.912 -0.653 -9.511 1.00 0.00 C ATOM 342 NZ LYS A 24 17.424 0.722 -9.653 1.00 0.00 N ATOM 0 H LYS A 24 10.469 -2.590 -10.030 1.00 0.00 H new ATOM 0 HA LYS A 24 12.767 -0.762 -10.524 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.019 -1.523 -8.196 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.018 -3.184 -8.756 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.298 -2.583 -8.390 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.076 -2.670 -10.126 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.939 -0.195 -10.257 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.086 -0.077 -8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.358 -1.120 -8.633 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.212 -1.246 -10.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.460 0.699 -9.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.016 1.158 -10.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.158 1.280 -8.817 1.00 0.00 H new HETATM 356 N NH2 A 25 12.438 -3.948 -11.478 1.00 0.00 N TER 359 NH2 A 25