USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 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 Set 1.1: A 10 TYR OH : rot 166:sc= 0 USER MOD Set 1.2: A 21 MET CE :methyl 151:sc= 0 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ 164:sc= 0.435 (180deg=0.193) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 0:sc= 0.422 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.538 -5.020 5.715 1.00 0.00 N ATOM 2 CA CYS A 1 -3.354 -4.305 5.287 1.00 0.00 C ATOM 3 C CYS A 1 -3.737 -3.056 4.524 1.00 0.00 C ATOM 4 O CYS A 1 -4.113 -3.102 3.344 1.00 0.00 O ATOM 5 CB CYS A 1 -2.444 -5.228 4.473 1.00 0.00 C ATOM 6 SG CYS A 1 -2.031 -6.747 5.420 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.278 -5.989 5.990 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.964 -4.531 6.529 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.224 -5.054 4.934 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.790 -3.984 6.163 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.937 -5.500 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.528 -4.700 4.208 1.00 0.00 H new ATOM 13 N SER A 2 -3.718 -1.957 5.226 1.00 0.00 N ATOM 14 CA SER A 2 -4.010 -0.684 4.676 1.00 0.00 C ATOM 15 C SER A 2 -2.810 0.222 4.871 1.00 0.00 C ATOM 16 O SER A 2 -2.012 0.038 5.810 1.00 0.00 O ATOM 17 CB SER A 2 -5.259 -0.091 5.346 1.00 0.00 C ATOM 18 OG SER A 2 -6.384 -0.955 5.185 1.00 0.00 O ATOM 0 H SER A 2 -3.492 -1.933 6.220 1.00 0.00 H new ATOM 0 HA SER A 2 -4.216 -0.779 3.610 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.066 0.068 6.407 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.480 0.885 4.913 1.00 0.00 H new ATOM 0 HG SER A 2 -7.167 -0.558 5.621 1.00 0.00 H new ATOM 24 N TYR A 3 -2.670 1.134 3.986 1.00 0.00 N ATOM 25 CA TYR A 3 -1.626 2.103 3.987 1.00 0.00 C ATOM 26 C TYR A 3 -2.287 3.482 3.907 1.00 0.00 C ATOM 27 O TYR A 3 -3.447 3.578 3.526 1.00 0.00 O ATOM 28 CB TYR A 3 -0.701 1.823 2.779 1.00 0.00 C ATOM 29 CG TYR A 3 0.347 2.865 2.533 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.501 2.919 3.295 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.161 3.818 1.550 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.435 3.901 3.084 1.00 0.00 C ATOM 33 CE2 TYR A 3 1.084 4.792 1.326 1.00 0.00 C ATOM 34 CZ TYR A 3 2.225 4.834 2.100 1.00 0.00 C ATOM 35 OH TYR A 3 3.137 5.823 1.913 1.00 0.00 O ATOM 0 H TYR A 3 -3.310 1.236 3.198 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.014 2.061 4.888 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.209 0.862 2.932 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.315 1.728 1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.668 2.180 4.064 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.735 3.789 0.948 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.329 3.940 3.688 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.925 5.525 0.549 1.00 0.00 H new ATOM 0 HH TYR A 3 3.868 5.720 2.557 1.00 0.00 H new ATOM 45 N THR A 4 -1.605 4.521 4.281 1.00 0.00 N ATOM 46 CA THR A 4 -2.180 5.834 4.226 1.00 0.00 C ATOM 47 C THR A 4 -1.432 6.700 3.203 1.00 0.00 C ATOM 48 O THR A 4 -0.248 7.015 3.376 1.00 0.00 O ATOM 49 CB THR A 4 -2.166 6.482 5.617 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.741 5.546 6.560 1.00 0.00 O ATOM 51 CG2 THR A 4 -2.992 7.762 5.626 1.00 0.00 C ATOM 0 H THR A 4 -0.647 4.487 4.629 1.00 0.00 H new ATOM 0 HA THR A 4 -3.218 5.752 3.904 1.00 0.00 H new ATOM 0 HB THR A 4 -1.139 6.729 5.887 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.739 5.942 7.456 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.968 8.204 6.622 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.578 8.468 4.906 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.023 7.532 5.356 1.00 0.00 H new ATOM 59 N CYS A 5 -2.118 7.045 2.137 1.00 0.00 N ATOM 60 CA CYS A 5 -1.566 7.853 1.066 1.00 0.00 C ATOM 61 C CYS A 5 -2.215 9.228 1.128 1.00 0.00 C ATOM 62 O CYS A 5 -3.341 9.423 0.645 1.00 0.00 O ATOM 63 CB CYS A 5 -1.803 7.146 -0.296 1.00 0.00 C ATOM 64 SG CYS A 5 -1.289 8.025 -1.844 1.00 0.00 S ATOM 0 H CYS A 5 -3.088 6.770 1.985 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.488 7.975 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.282 6.189 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.868 6.927 -0.376 1.00 0.00 H new ATOM 83 N PRO A 7 -4.442 12.051 2.403 1.00 0.00 N ATOM 84 CA PRO A 7 -5.709 11.993 3.107 1.00 0.00 C ATOM 85 C PRO A 7 -6.552 10.794 2.662 1.00 0.00 C ATOM 86 O PRO A 7 -7.715 10.662 3.046 1.00 0.00 O ATOM 87 CB PRO A 7 -6.376 13.297 2.690 1.00 0.00 C ATOM 88 CG PRO A 7 -5.884 13.549 1.302 1.00 0.00 C ATOM 89 CD PRO A 7 -4.515 12.922 1.204 1.00 0.00 C ATOM 0 HA PRO A 7 -5.591 11.877 4.184 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.462 13.212 2.715 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.105 14.112 3.360 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.562 13.115 0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.835 14.619 1.097 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.402 12.348 0.284 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.728 13.676 1.208 1.00 0.00 H new ATOM 97 N GLN A 8 -5.964 9.919 1.867 1.00 0.00 N ATOM 98 CA GLN A 8 -6.680 8.793 1.335 1.00 0.00 C ATOM 99 C GLN A 8 -6.136 7.499 1.903 1.00 0.00 C ATOM 100 O GLN A 8 -4.929 7.213 1.809 1.00 0.00 O ATOM 101 CB GLN A 8 -6.588 8.766 -0.190 1.00 0.00 C ATOM 102 CG GLN A 8 -7.085 10.031 -0.867 1.00 0.00 C ATOM 103 CD GLN A 8 -7.052 9.932 -2.373 1.00 0.00 C ATOM 104 OE1 GLN A 8 -6.234 9.223 -2.951 1.00 0.00 O ATOM 105 NE2 GLN A 8 -7.925 10.631 -3.020 1.00 0.00 N ATOM 0 H GLN A 8 -4.987 9.974 1.579 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.726 8.894 1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.550 8.598 -0.477 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.163 7.918 -0.562 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.105 10.236 -0.542 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.473 10.874 -0.548 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.592 11.211 -2.511 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.947 10.603 -4.039 1.00 0.00 H new ATOM 114 N THR A 9 -6.992 6.739 2.516 1.00 0.00 N ATOM 115 CA THR A 9 -6.618 5.454 3.013 1.00 0.00 C ATOM 116 C THR A 9 -6.524 4.477 1.853 1.00 0.00 C ATOM 117 O THR A 9 -7.485 4.267 1.100 1.00 0.00 O ATOM 118 CB THR A 9 -7.601 4.970 4.094 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.638 5.946 5.166 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.176 3.617 4.657 1.00 0.00 C ATOM 0 H THR A 9 -7.966 6.993 2.684 1.00 0.00 H new ATOM 0 HA THR A 9 -5.640 5.521 3.490 1.00 0.00 H new ATOM 0 HB THR A 9 -8.588 4.859 3.645 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.263 5.647 5.859 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.888 3.300 5.418 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.151 2.880 3.854 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.184 3.703 5.101 1.00 0.00 H new ATOM 128 N TYR A 10 -5.367 3.921 1.711 1.00 0.00 N ATOM 129 CA TYR A 10 -5.039 3.054 0.647 1.00 0.00 C ATOM 130 C TYR A 10 -5.169 1.615 1.122 1.00 0.00 C ATOM 131 O TYR A 10 -4.326 1.105 1.853 1.00 0.00 O ATOM 132 CB TYR A 10 -3.607 3.362 0.192 1.00 0.00 C ATOM 133 CG TYR A 10 -3.185 2.636 -1.036 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.716 2.981 -2.250 1.00 0.00 C ATOM 135 CD2 TYR A 10 -2.250 1.621 -0.985 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.336 2.337 -3.400 1.00 0.00 C ATOM 137 CE2 TYR A 10 -1.857 0.966 -2.126 1.00 0.00 C ATOM 138 CZ TYR A 10 -2.404 1.329 -3.334 1.00 0.00 C ATOM 139 OH TYR A 10 -2.032 0.679 -4.471 1.00 0.00 O ATOM 0 H TYR A 10 -4.598 4.069 2.364 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.714 3.198 -0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.517 4.434 0.015 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.920 3.114 1.001 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.447 3.774 -2.303 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.822 1.338 -0.035 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.766 2.620 -4.350 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.125 0.173 -2.075 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.215 0.164 -4.301 1.00 0.00 H new ATOM 149 N THR A 11 -6.238 1.005 0.763 1.00 0.00 N ATOM 150 CA THR A 11 -6.507 -0.357 1.136 1.00 0.00 C ATOM 151 C THR A 11 -5.969 -1.271 0.039 1.00 0.00 C ATOM 152 O THR A 11 -6.090 -0.946 -1.158 1.00 0.00 O ATOM 153 CB THR A 11 -8.023 -0.555 1.279 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.550 0.535 2.046 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.335 -1.855 2.004 1.00 0.00 C ATOM 0 H THR A 11 -6.968 1.433 0.194 1.00 0.00 H new ATOM 0 HA THR A 11 -6.027 -0.592 2.086 1.00 0.00 H new ATOM 0 HB THR A 11 -8.471 -0.592 0.286 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.519 0.426 2.146 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.415 -1.972 2.093 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.924 -2.693 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.890 -1.833 2.999 1.00 0.00 H new ATOM 163 N PHE A 12 -5.350 -2.362 0.412 1.00 0.00 N ATOM 164 CA PHE A 12 -4.809 -3.245 -0.574 1.00 0.00 C ATOM 165 C PHE A 12 -5.357 -4.654 -0.346 1.00 0.00 C ATOM 166 O PHE A 12 -5.390 -5.123 0.798 1.00 0.00 O ATOM 167 CB PHE A 12 -3.285 -3.245 -0.495 1.00 0.00 C ATOM 168 CG PHE A 12 -2.638 -3.522 -1.814 1.00 0.00 C ATOM 169 CD1 PHE A 12 -2.373 -4.803 -2.210 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.325 -2.486 -2.668 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.802 -5.056 -3.438 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.750 -2.727 -3.895 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.487 -4.018 -4.281 1.00 0.00 C ATOM 0 H PHE A 12 -5.212 -2.653 1.380 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.101 -2.906 -1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.945 -2.278 -0.124 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.963 -3.995 0.227 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.614 -5.626 -1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.534 -1.469 -2.370 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.601 -6.074 -3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.507 -1.904 -4.551 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.035 -4.216 -5.242 1.00 0.00 H new ATOM 183 N PRO A 13 -5.841 -5.324 -1.402 1.00 0.00 N ATOM 184 CA PRO A 13 -6.392 -6.683 -1.298 1.00 0.00 C ATOM 185 C PRO A 13 -5.346 -7.735 -0.878 1.00 0.00 C ATOM 186 O PRO A 13 -5.512 -8.429 0.136 1.00 0.00 O ATOM 187 CB PRO A 13 -6.916 -6.974 -2.712 1.00 0.00 C ATOM 188 CG PRO A 13 -6.204 -6.014 -3.605 1.00 0.00 C ATOM 189 CD PRO A 13 -5.935 -4.795 -2.781 1.00 0.00 C ATOM 0 HA PRO A 13 -7.158 -6.740 -0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.712 -8.005 -3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.996 -6.835 -2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.274 -6.445 -3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.812 -5.768 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.012 -4.301 -3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.736 -4.062 -2.876 1.00 0.00 H new ATOM 197 N THR A 14 -4.280 -7.823 -1.633 1.00 0.00 N ATOM 198 CA THR A 14 -3.243 -8.780 -1.411 1.00 0.00 C ATOM 199 C THR A 14 -2.140 -8.186 -0.527 1.00 0.00 C ATOM 200 O THR A 14 -1.374 -7.332 -0.953 1.00 0.00 O ATOM 201 CB THR A 14 -2.699 -9.222 -2.772 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.659 -8.069 -3.637 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.587 -10.287 -3.388 1.00 0.00 C ATOM 0 H THR A 14 -4.112 -7.215 -2.435 1.00 0.00 H new ATOM 0 HA THR A 14 -3.637 -9.648 -0.883 1.00 0.00 H new ATOM 0 HB THR A 14 -1.702 -9.644 -2.644 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.311 -8.331 -4.515 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.181 -10.585 -4.354 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.627 -11.154 -2.728 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.592 -9.888 -3.525 1.00 0.00 H new ATOM 211 N CYS A 15 -2.065 -8.638 0.688 1.00 0.00 N ATOM 212 CA CYS A 15 -1.158 -8.067 1.660 1.00 0.00 C ATOM 213 C CYS A 15 0.307 -8.382 1.338 1.00 0.00 C ATOM 214 O CYS A 15 1.198 -7.558 1.582 1.00 0.00 O ATOM 215 CB CYS A 15 -1.511 -8.533 3.060 1.00 0.00 C ATOM 216 SG CYS A 15 -0.584 -7.677 4.367 1.00 0.00 S ATOM 0 H CYS A 15 -2.627 -9.412 1.042 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.273 -6.984 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.578 -8.383 3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.324 -9.604 3.135 1.00 0.00 H new ATOM 221 N GLU A 16 0.552 -9.537 0.749 1.00 0.00 N ATOM 222 CA GLU A 16 1.904 -9.938 0.391 1.00 0.00 C ATOM 223 C GLU A 16 2.390 -9.123 -0.794 1.00 0.00 C ATOM 224 O GLU A 16 3.585 -8.884 -0.962 1.00 0.00 O ATOM 225 CB GLU A 16 1.940 -11.422 0.086 1.00 0.00 C ATOM 226 CG GLU A 16 1.554 -12.275 1.277 1.00 0.00 C ATOM 227 CD GLU A 16 1.337 -13.716 0.925 1.00 0.00 C ATOM 228 OE1 GLU A 16 2.282 -14.376 0.451 1.00 0.00 O ATOM 229 OE2 GLU A 16 0.213 -14.230 1.158 1.00 0.00 O ATOM 0 H GLU A 16 -0.168 -10.217 0.507 1.00 0.00 H new ATOM 0 HA GLU A 16 2.572 -9.748 1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.264 -11.635 -0.742 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.942 -11.697 -0.242 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.335 -12.206 2.034 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.643 -11.875 1.722 1.00 0.00 H new ATOM 236 N GLU A 17 1.446 -8.663 -1.582 1.00 0.00 N ATOM 237 CA GLU A 17 1.735 -7.828 -2.713 1.00 0.00 C ATOM 238 C GLU A 17 1.957 -6.400 -2.193 1.00 0.00 C ATOM 239 O GLU A 17 2.905 -5.715 -2.592 1.00 0.00 O ATOM 240 CB GLU A 17 0.556 -7.875 -3.674 1.00 0.00 C ATOM 241 CG GLU A 17 0.781 -7.201 -5.012 1.00 0.00 C ATOM 242 CD GLU A 17 1.798 -7.923 -5.846 1.00 0.00 C ATOM 243 OE1 GLU A 17 2.979 -7.527 -5.853 1.00 0.00 O ATOM 244 OE2 GLU A 17 1.435 -8.908 -6.526 1.00 0.00 O ATOM 0 H GLU A 17 0.454 -8.861 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 17 2.625 -8.167 -3.243 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.295 -8.918 -3.851 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.303 -7.409 -3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.163 -7.151 -5.555 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.110 -6.175 -4.849 1.00 0.00 H new ATOM 251 N ALA A 18 1.098 -5.993 -1.248 1.00 0.00 N ATOM 252 CA ALA A 18 1.160 -4.674 -0.593 1.00 0.00 C ATOM 253 C ALA A 18 2.497 -4.456 0.089 1.00 0.00 C ATOM 254 O ALA A 18 3.005 -3.340 0.137 1.00 0.00 O ATOM 255 CB ALA A 18 0.045 -4.538 0.430 1.00 0.00 C ATOM 0 H ALA A 18 0.331 -6.575 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 18 1.039 -3.918 -1.369 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.104 -3.559 0.905 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.919 -4.642 -0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.149 -5.315 1.187 1.00 0.00 H new ATOM 261 N LYS A 19 3.061 -5.534 0.605 1.00 0.00 N ATOM 262 CA LYS A 19 4.339 -5.522 1.263 1.00 0.00 C ATOM 263 C LYS A 19 5.438 -5.063 0.287 1.00 0.00 C ATOM 264 O LYS A 19 6.398 -4.400 0.677 1.00 0.00 O ATOM 265 CB LYS A 19 4.640 -6.943 1.754 1.00 0.00 C ATOM 266 CG LYS A 19 5.808 -7.045 2.712 1.00 0.00 C ATOM 267 CD LYS A 19 5.498 -6.374 4.049 1.00 0.00 C ATOM 268 CE LYS A 19 4.429 -7.134 4.838 1.00 0.00 C ATOM 269 NZ LYS A 19 4.052 -6.434 6.084 1.00 0.00 N ATOM 0 H LYS A 19 2.628 -6.457 0.573 1.00 0.00 H new ATOM 0 HA LYS A 19 4.316 -4.828 2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.750 -7.340 2.243 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.839 -7.577 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.052 -8.094 2.879 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.687 -6.580 2.266 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.410 -6.310 4.643 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.161 -5.353 3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.544 -7.265 4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.798 -8.130 5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.326 -6.985 6.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.890 -6.331 6.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.675 -5.493 5.853 1.00 0.00 H new ATOM 283 N LYS A 20 5.254 -5.389 -0.984 1.00 0.00 N ATOM 284 CA LYS A 20 6.224 -5.080 -2.021 1.00 0.00 C ATOM 285 C LYS A 20 5.786 -3.832 -2.807 1.00 0.00 C ATOM 286 O LYS A 20 6.580 -3.225 -3.542 1.00 0.00 O ATOM 287 CB LYS A 20 6.309 -6.277 -2.972 1.00 0.00 C ATOM 288 CG LYS A 20 7.410 -6.209 -4.021 1.00 0.00 C ATOM 289 CD LYS A 20 8.782 -6.322 -3.390 1.00 0.00 C ATOM 290 CE LYS A 20 9.859 -6.358 -4.450 1.00 0.00 C ATOM 291 NZ LYS A 20 11.187 -6.630 -3.874 1.00 0.00 N ATOM 0 H LYS A 20 4.425 -5.876 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 20 7.195 -4.882 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.453 -7.180 -2.378 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.352 -6.381 -3.483 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.274 -7.012 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.336 -5.269 -4.568 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.951 -5.477 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.834 -7.225 -2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.618 -7.125 -5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.881 -5.405 -4.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.898 -6.647 -4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.428 -5.885 -3.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.174 -7.551 -3.392 1.00 0.00 H new ATOM 305 N MET A 21 4.520 -3.485 -2.669 1.00 0.00 N ATOM 306 CA MET A 21 3.902 -2.377 -3.345 1.00 0.00 C ATOM 307 C MET A 21 4.573 -1.063 -3.006 1.00 0.00 C ATOM 308 O MET A 21 5.111 -0.877 -1.909 1.00 0.00 O ATOM 309 CB MET A 21 2.396 -2.327 -3.020 1.00 0.00 C ATOM 310 CG MET A 21 1.629 -1.234 -3.746 1.00 0.00 C ATOM 311 SD MET A 21 1.796 -1.373 -5.535 1.00 0.00 S ATOM 312 CE MET A 21 0.857 0.054 -6.061 1.00 0.00 C ATOM 0 H MET A 21 3.877 -3.990 -2.059 1.00 0.00 H new ATOM 0 HA MET A 21 4.025 -2.531 -4.417 1.00 0.00 H new ATOM 0 HB2 MET A 21 1.952 -3.291 -3.268 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.274 -2.187 -1.946 1.00 0.00 H new ATOM 0 HG2 MET A 21 0.575 -1.288 -3.474 1.00 0.00 H new ATOM 0 HG3 MET A 21 1.992 -0.259 -3.422 1.00 0.00 H new ATOM 0 HE1 MET A 21 1.251 0.419 -7.009 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.189 -0.225 -6.186 1.00 0.00 H new ATOM 0 HE3 MET A 21 0.936 0.839 -5.309 1.00 0.00 H new ATOM 322 N LYS A 22 4.562 -0.206 -3.979 1.00 0.00 N ATOM 323 CA LYS A 22 5.102 1.140 -3.914 1.00 0.00 C ATOM 324 C LYS A 22 4.513 1.904 -2.738 1.00 0.00 C ATOM 325 O LYS A 22 3.294 2.111 -2.651 1.00 0.00 O ATOM 326 CB LYS A 22 4.797 1.885 -5.225 1.00 0.00 C ATOM 327 CG LYS A 22 5.242 3.347 -5.268 1.00 0.00 C ATOM 328 CD LYS A 22 6.751 3.499 -5.150 1.00 0.00 C ATOM 329 CE LYS A 22 7.154 4.963 -5.218 1.00 0.00 C ATOM 330 NZ LYS A 22 8.618 5.141 -5.166 1.00 0.00 N ATOM 0 H LYS A 22 4.159 -0.425 -4.890 1.00 0.00 H new ATOM 0 HA LYS A 22 6.181 1.073 -3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.277 1.352 -6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.723 1.845 -5.404 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.906 3.799 -6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.760 3.894 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.092 3.067 -4.209 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.240 2.945 -5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.769 5.402 -6.138 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.694 5.503 -4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.846 6.154 -5.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.984 4.746 -4.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.056 4.648 -5.970 1.00 0.00 H new ATOM 344 N LYS A 23 5.367 2.283 -1.836 1.00 0.00 N ATOM 345 CA LYS A 23 4.976 3.047 -0.700 1.00 0.00 C ATOM 346 C LYS A 23 5.649 4.393 -0.756 1.00 0.00 C ATOM 347 O LYS A 23 6.483 4.626 -1.650 1.00 0.00 O ATOM 348 CB LYS A 23 5.285 2.299 0.595 1.00 0.00 C ATOM 349 CG LYS A 23 4.485 1.014 0.732 1.00 0.00 C ATOM 350 CD LYS A 23 4.826 0.273 1.994 1.00 0.00 C ATOM 351 CE LYS A 23 3.991 -0.984 2.133 1.00 0.00 C ATOM 352 NZ LYS A 23 4.315 -1.722 3.363 1.00 0.00 N ATOM 0 H LYS A 23 6.363 2.066 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 23 3.897 3.202 -0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.349 2.066 0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.072 2.948 1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.420 1.247 0.724 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.677 0.373 -0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.884 0.012 1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.660 0.920 2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.934 -0.719 2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.156 -1.627 1.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.723 -2.575 3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.318 -1.997 3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.133 -1.117 4.189 1.00 0.00 H new ATOM 366 N ARG A 24 5.311 5.243 0.188 1.00 0.00 N ATOM 367 CA ARG A 24 5.724 6.631 0.244 1.00 0.00 C ATOM 368 C ARG A 24 4.929 7.447 -0.746 1.00 0.00 C ATOM 369 O ARG A 24 5.221 7.507 -1.941 1.00 0.00 O ATOM 370 CB ARG A 24 7.246 6.874 0.145 1.00 0.00 C ATOM 371 CG ARG A 24 7.607 8.354 0.104 1.00 0.00 C ATOM 372 CD ARG A 24 9.095 8.578 0.216 1.00 0.00 C ATOM 373 NE ARG A 24 9.598 8.208 1.542 1.00 0.00 N ATOM 374 CZ ARG A 24 10.845 8.415 1.966 1.00 0.00 C ATOM 375 NH1 ARG A 24 11.745 8.970 1.163 1.00 0.00 N ATOM 376 NH2 ARG A 24 11.190 8.072 3.202 1.00 0.00 N ATOM 0 H ARG A 24 4.715 4.976 0.972 1.00 0.00 H new ATOM 0 HA ARG A 24 5.493 6.976 1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.740 6.408 0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.630 6.386 -0.751 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.244 8.790 -0.827 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.100 8.873 0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.610 7.992 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.322 9.626 0.020 1.00 0.00 H new ATOM 0 HE ARG A 24 8.947 7.760 2.187 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.484 9.241 0.215 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.697 9.125 1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.501 7.651 3.825 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.144 8.230 3.528 1.00 0.00 H new ATOM 390 N CYS A 25 3.886 7.980 -0.242 1.00 0.00 N ATOM 391 CA CYS A 25 2.974 8.791 -0.962 1.00 0.00 C ATOM 392 C CYS A 25 3.137 10.202 -0.454 1.00 0.00 C ATOM 393 O CYS A 25 2.622 10.512 0.624 1.00 0.00 O ATOM 394 CB CYS A 25 1.548 8.261 -0.736 1.00 0.00 C ATOM 395 SG CYS A 25 0.197 9.319 -1.355 1.00 0.00 S ATOM 396 OXT CYS A 25 3.855 10.999 -1.091 1.00 0.00 O ATOM 0 H CYS A 25 3.627 7.859 0.737 1.00 0.00 H new ATOM 0 HA CYS A 25 3.164 8.771 -2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.465 7.284 -1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.403 8.109 0.334 1.00 0.00 H new