USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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 28 SER OG : rot -149:sc= -1.46 USER MOD Set 1.2: A 33 ASN : amide:sc= -1.03 K(o=-2.5,f=-7.6!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00211 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 143:sc= -0.04 (180deg=-0.364) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.626 3.092 6.265 1.00 0.00 N ATOM 70 CA CYS A 4 -9.361 2.794 5.521 1.00 0.00 C ATOM 71 C CYS A 4 -8.144 3.376 6.253 1.00 0.00 C ATOM 72 O CYS A 4 -8.219 3.762 7.403 1.00 0.00 O ATOM 73 CB CYS A 4 -9.448 3.359 4.100 1.00 0.00 C ATOM 74 SG CYS A 4 -10.072 5.056 4.128 1.00 0.00 S ATOM 0 HA CYS A 4 -9.237 1.712 5.468 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.464 3.335 3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.104 2.734 3.494 1.00 0.00 H new ATOM 79 N ILE A 5 -7.013 3.415 5.600 1.00 0.00 N ATOM 80 CA ILE A 5 -5.782 3.951 6.255 1.00 0.00 C ATOM 81 C ILE A 5 -5.325 5.221 5.530 1.00 0.00 C ATOM 82 O ILE A 5 -5.051 5.206 4.348 1.00 0.00 O ATOM 83 CB ILE A 5 -4.672 2.902 6.181 1.00 0.00 C ATOM 84 CG1 ILE A 5 -5.114 1.638 6.922 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.403 3.455 6.830 1.00 0.00 C ATOM 86 CD1 ILE A 5 -4.319 0.438 6.405 1.00 0.00 C ATOM 0 H ILE A 5 -6.887 3.098 4.639 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.999 4.185 7.297 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.471 2.660 5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.956 1.758 7.994 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.181 1.472 6.774 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.612 2.707 6.777 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.087 4.355 6.303 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.604 3.697 7.874 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.634 -0.462 6.933 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.500 0.314 5.337 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.256 0.605 6.576 1.00 0.00 H new ATOM 98 N ALA A 6 -5.241 6.321 6.228 1.00 0.00 N ATOM 99 CA ALA A 6 -4.809 7.583 5.573 1.00 0.00 C ATOM 100 C ALA A 6 -3.310 7.804 5.786 1.00 0.00 C ATOM 101 O ALA A 6 -2.768 8.830 5.425 1.00 0.00 O ATOM 102 CB ALA A 6 -5.585 8.755 6.173 1.00 0.00 C ATOM 0 H ALA A 6 -5.453 6.398 7.223 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.008 7.515 4.504 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.270 9.683 5.695 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.652 8.606 6.010 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.386 8.813 7.243 1.00 0.00 H new ATOM 108 N LYS A 7 -2.636 6.856 6.375 1.00 0.00 N ATOM 109 CA LYS A 7 -1.175 7.019 6.615 1.00 0.00 C ATOM 110 C LYS A 7 -0.382 6.474 5.422 1.00 0.00 C ATOM 111 O LYS A 7 -0.476 5.311 5.083 1.00 0.00 O ATOM 112 CB LYS A 7 -0.779 6.254 7.880 1.00 0.00 C ATOM 113 CG LYS A 7 -1.444 6.897 9.099 1.00 0.00 C ATOM 114 CD LYS A 7 -1.899 5.806 10.069 1.00 0.00 C ATOM 115 CE LYS A 7 -3.155 6.272 10.808 1.00 0.00 C ATOM 116 NZ LYS A 7 -2.770 7.210 11.898 1.00 0.00 N ATOM 0 H LYS A 7 -3.034 5.975 6.701 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.950 8.078 6.739 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.083 5.210 7.796 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.305 6.262 7.998 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.745 7.570 9.595 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.297 7.498 8.786 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.105 4.884 9.525 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.105 5.585 10.783 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.837 6.764 10.114 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.686 5.415 11.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.623 7.527 12.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.135 6.726 12.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.282 8.033 11.491 1.00 0.00 H new ATOM 130 N ASP A 8 0.412 7.301 4.792 1.00 0.00 N ATOM 131 CA ASP A 8 1.219 6.826 3.639 1.00 0.00 C ATOM 132 C ASP A 8 2.195 5.765 4.139 1.00 0.00 C ATOM 133 O ASP A 8 2.657 5.816 5.261 1.00 0.00 O ATOM 134 CB ASP A 8 1.998 7.998 3.039 1.00 0.00 C ATOM 135 CG ASP A 8 2.723 8.753 4.154 1.00 0.00 C ATOM 136 OD1 ASP A 8 2.844 8.200 5.235 1.00 0.00 O ATOM 137 OD2 ASP A 8 3.144 9.872 3.910 1.00 0.00 O ATOM 0 H ASP A 8 0.533 8.285 5.030 1.00 0.00 H new ATOM 0 HA ASP A 8 0.567 6.406 2.873 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.717 7.633 2.305 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.319 8.669 2.513 1.00 0.00 H new ATOM 142 N TYR A 9 2.496 4.794 3.330 1.00 0.00 N ATOM 143 CA TYR A 9 3.423 3.726 3.785 1.00 0.00 C ATOM 144 C TYR A 9 2.933 3.253 5.146 1.00 0.00 C ATOM 145 O TYR A 9 3.690 3.108 6.085 1.00 0.00 O ATOM 146 CB TYR A 9 4.835 4.293 3.916 1.00 0.00 C ATOM 147 CG TYR A 9 5.581 4.099 2.619 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.340 4.957 1.541 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.514 3.064 2.496 1.00 0.00 C ATOM 150 CE1 TYR A 9 6.033 4.781 0.337 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.207 2.886 1.293 1.00 0.00 C ATOM 152 CZ TYR A 9 6.967 3.745 0.213 1.00 0.00 C ATOM 153 OH TYR A 9 7.649 3.570 -0.973 1.00 0.00 O ATOM 0 H TYR A 9 2.143 4.693 2.378 1.00 0.00 H new ATOM 0 HA TYR A 9 3.446 2.902 3.072 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.790 5.353 4.166 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.364 3.795 4.729 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.619 5.755 1.637 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.700 2.402 3.329 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.847 5.444 -0.495 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.927 2.086 1.198 1.00 0.00 H new ATOM 0 HH TYR A 9 8.259 2.808 -0.890 1.00 0.00 H new ATOM 163 N GLY A 10 1.654 3.044 5.256 1.00 0.00 N ATOM 164 CA GLY A 10 1.078 2.611 6.562 1.00 0.00 C ATOM 165 C GLY A 10 1.213 1.099 6.729 1.00 0.00 C ATOM 166 O GLY A 10 1.846 0.427 5.940 1.00 0.00 O ATOM 0 H GLY A 10 0.979 3.154 4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.589 3.120 7.379 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.028 2.897 6.616 1.00 0.00 H new ATOM 170 N ARG A 11 0.616 0.566 7.758 1.00 0.00 N ATOM 171 CA ARG A 11 0.688 -0.902 7.996 1.00 0.00 C ATOM 172 C ARG A 11 -0.729 -1.469 7.947 1.00 0.00 C ATOM 173 O ARG A 11 -1.628 -0.961 8.587 1.00 0.00 O ATOM 174 CB ARG A 11 1.295 -1.169 9.374 1.00 0.00 C ATOM 175 CG ARG A 11 2.820 -1.206 9.262 1.00 0.00 C ATOM 176 CD ARG A 11 3.411 -1.753 10.562 1.00 0.00 C ATOM 177 NE ARG A 11 4.148 -0.667 11.267 1.00 0.00 N ATOM 178 CZ ARG A 11 4.231 -0.673 12.569 1.00 0.00 C ATOM 179 NH1 ARG A 11 3.927 -1.752 13.237 1.00 0.00 N ATOM 180 NH2 ARG A 11 4.619 0.399 13.203 1.00 0.00 N ATOM 0 H ARG A 11 0.078 1.088 8.449 1.00 0.00 H new ATOM 0 HA ARG A 11 1.310 -1.374 7.235 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.990 -0.391 10.074 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.926 -2.116 9.768 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.119 -1.833 8.422 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.206 -0.205 9.067 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.617 -2.142 11.200 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.083 -2.584 10.347 1.00 0.00 H new ATOM 0 HE ARG A 11 4.588 0.081 10.732 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.625 -2.591 12.741 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.992 -1.757 14.255 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.858 1.242 12.681 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.684 0.394 14.221 1.00 0.00 H new ATOM 194 N CYS A 12 -0.946 -2.505 7.189 1.00 0.00 N ATOM 195 CA CYS A 12 -2.320 -3.071 7.110 1.00 0.00 C ATOM 196 C CYS A 12 -2.252 -4.556 6.739 1.00 0.00 C ATOM 197 O CYS A 12 -1.191 -5.121 6.565 1.00 0.00 O ATOM 198 CB CYS A 12 -3.126 -2.253 6.070 1.00 0.00 C ATOM 199 SG CYS A 12 -3.531 -3.227 4.585 1.00 0.00 S ATOM 0 H CYS A 12 -0.241 -2.980 6.626 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.822 -3.003 8.075 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.047 -1.894 6.529 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.552 -1.374 5.779 1.00 0.00 H new ATOM 204 N LYS A 13 -3.388 -5.181 6.602 1.00 0.00 N ATOM 205 CA LYS A 13 -3.414 -6.618 6.224 1.00 0.00 C ATOM 206 C LYS A 13 -4.471 -6.823 5.137 1.00 0.00 C ATOM 207 O LYS A 13 -5.436 -6.090 5.051 1.00 0.00 O ATOM 208 CB LYS A 13 -3.752 -7.480 7.443 1.00 0.00 C ATOM 209 CG LYS A 13 -4.897 -6.844 8.226 1.00 0.00 C ATOM 210 CD LYS A 13 -4.639 -6.998 9.727 1.00 0.00 C ATOM 211 CE LYS A 13 -5.598 -6.098 10.508 1.00 0.00 C ATOM 212 NZ LYS A 13 -4.840 -5.349 11.550 1.00 0.00 N ATOM 0 H LYS A 13 -4.304 -4.754 6.737 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.434 -6.914 5.851 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.032 -8.484 7.123 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.875 -7.582 8.082 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.985 -5.789 7.968 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.841 -7.318 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.776 -8.038 10.025 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.607 -6.734 9.958 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.092 -5.401 9.831 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.380 -6.699 10.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.492 -4.737 12.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.388 -6.022 12.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.110 -4.765 11.095 1.00 0.00 H new ATOM 226 N TRP A 14 -4.296 -7.810 4.303 1.00 0.00 N ATOM 227 CA TRP A 14 -5.291 -8.058 3.219 1.00 0.00 C ATOM 228 C TRP A 14 -6.646 -8.385 3.831 1.00 0.00 C ATOM 229 O TRP A 14 -7.663 -8.388 3.166 1.00 0.00 O ATOM 230 CB TRP A 14 -4.805 -9.219 2.358 1.00 0.00 C ATOM 231 CG TRP A 14 -3.396 -8.945 1.948 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.749 -7.772 2.135 1.00 0.00 C ATOM 233 CD2 TRP A 14 -2.443 -9.828 1.297 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.478 -7.879 1.634 1.00 0.00 N ATOM 235 CE2 TRP A 14 -1.238 -9.118 1.110 1.00 0.00 C ATOM 236 CE3 TRP A 14 -2.504 -11.154 0.852 1.00 0.00 C ATOM 237 CZ2 TRP A 14 -0.135 -9.689 0.511 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -1.385 -11.748 0.239 1.00 0.00 C ATOM 239 CH2 TRP A 14 -0.198 -11.013 0.068 1.00 0.00 C ATOM 0 H TRP A 14 -3.507 -8.456 4.324 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.396 -7.168 2.599 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.863 -10.154 2.915 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.440 -9.331 1.480 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.167 -6.893 2.603 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.793 -7.124 1.650 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.413 -11.723 0.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.772 -9.117 0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.438 -12.772 -0.101 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.660 -11.469 -0.403 1.00 0.00 H new ATOM 250 N GLY A 15 -6.660 -8.651 5.097 1.00 0.00 N ATOM 251 CA GLY A 15 -7.942 -8.975 5.783 1.00 0.00 C ATOM 252 C GLY A 15 -8.213 -7.938 6.877 1.00 0.00 C ATOM 253 O GLY A 15 -8.785 -8.244 7.905 1.00 0.00 O ATOM 0 H GLY A 15 -5.835 -8.660 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.760 -8.982 5.063 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.892 -9.973 6.218 1.00 0.00 H new ATOM 257 N GLY A 16 -7.804 -6.712 6.671 1.00 0.00 N ATOM 258 CA GLY A 16 -8.041 -5.665 7.707 1.00 0.00 C ATOM 259 C GLY A 16 -8.366 -4.326 7.035 1.00 0.00 C ATOM 260 O GLY A 16 -9.323 -4.206 6.298 1.00 0.00 O ATOM 0 H GLY A 16 -7.318 -6.393 5.833 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.864 -5.964 8.357 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.158 -5.560 8.338 1.00 0.00 H new ATOM 264 N THR A 17 -7.578 -3.317 7.296 1.00 0.00 N ATOM 265 CA THR A 17 -7.837 -1.980 6.685 1.00 0.00 C ATOM 266 C THR A 17 -7.132 -1.883 5.325 1.00 0.00 C ATOM 267 O THR A 17 -5.968 -2.201 5.219 1.00 0.00 O ATOM 268 CB THR A 17 -7.294 -0.897 7.610 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.271 -1.381 8.944 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.182 0.346 7.527 1.00 0.00 C ATOM 0 H THR A 17 -6.763 -3.361 7.908 1.00 0.00 H new ATOM 0 HA THR A 17 -8.910 -1.848 6.544 1.00 0.00 H new ATOM 0 HB THR A 17 -6.282 -0.634 7.303 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.920 -0.685 9.538 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.790 1.118 8.190 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.192 0.718 6.503 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.197 0.089 7.830 1.00 0.00 H new ATOM 278 N PRO A 18 -7.857 -1.445 4.324 1.00 0.00 N ATOM 279 CA PRO A 18 -7.317 -1.299 2.958 1.00 0.00 C ATOM 280 C PRO A 18 -6.486 -0.005 2.842 1.00 0.00 C ATOM 281 O PRO A 18 -5.396 0.081 3.369 1.00 0.00 O ATOM 282 CB PRO A 18 -8.581 -1.260 2.086 1.00 0.00 C ATOM 283 CG PRO A 18 -9.733 -0.793 3.007 1.00 0.00 C ATOM 284 CD PRO A 18 -9.277 -1.061 4.455 1.00 0.00 C ATOM 0 HA PRO A 18 -6.638 -2.099 2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.453 -0.576 1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.794 -2.243 1.666 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.944 0.266 2.857 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.652 -1.336 2.784 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.394 -0.175 5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.863 -1.856 4.916 1.00 0.00 H new ATOM 292 N CYS A 19 -6.992 0.999 2.173 1.00 0.00 N ATOM 293 CA CYS A 19 -6.247 2.276 2.028 1.00 0.00 C ATOM 294 C CYS A 19 -7.259 3.377 1.706 1.00 0.00 C ATOM 295 O CYS A 19 -8.242 3.153 1.028 1.00 0.00 O ATOM 296 CB CYS A 19 -5.225 2.174 0.891 1.00 0.00 C ATOM 297 SG CYS A 19 -3.846 1.110 1.392 1.00 0.00 S ATOM 0 H CYS A 19 -7.904 0.983 1.716 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.712 2.499 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.701 1.770 -0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.855 3.166 0.633 1.00 0.00 H new ATOM 302 N CYS A 20 -7.028 4.555 2.192 1.00 0.00 N ATOM 303 CA CYS A 20 -7.966 5.678 1.935 1.00 0.00 C ATOM 304 C CYS A 20 -7.607 6.326 0.615 1.00 0.00 C ATOM 305 O CYS A 20 -8.286 6.179 -0.382 1.00 0.00 O ATOM 306 CB CYS A 20 -7.805 6.744 3.020 1.00 0.00 C ATOM 307 SG CYS A 20 -8.446 6.149 4.607 1.00 0.00 S ATOM 0 H CYS A 20 -6.219 4.794 2.765 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.985 5.292 1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.752 7.008 3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.333 7.651 2.726 1.00 0.00 H new ATOM 312 N ARG A 21 -6.545 7.073 0.633 1.00 0.00 N ATOM 313 CA ARG A 21 -6.095 7.792 -0.577 1.00 0.00 C ATOM 314 C ARG A 21 -6.350 6.956 -1.836 1.00 0.00 C ATOM 315 O ARG A 21 -6.564 7.486 -2.908 1.00 0.00 O ATOM 316 CB ARG A 21 -4.600 8.102 -0.462 1.00 0.00 C ATOM 317 CG ARG A 21 -4.363 9.031 0.730 1.00 0.00 C ATOM 318 CD ARG A 21 -3.176 9.951 0.436 1.00 0.00 C ATOM 319 NE ARG A 21 -2.692 10.556 1.710 1.00 0.00 N ATOM 320 CZ ARG A 21 -1.626 11.309 1.711 1.00 0.00 C ATOM 321 NH1 ARG A 21 -0.469 10.801 1.390 1.00 0.00 N ATOM 322 NH2 ARG A 21 -1.718 12.570 2.036 1.00 0.00 N ATOM 0 H ARG A 21 -5.959 7.217 1.455 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.661 8.720 -0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.035 7.179 -0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.243 8.571 -1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.256 9.624 0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.168 8.445 1.628 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.374 9.387 -0.040 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.473 10.734 -0.262 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.194 10.381 2.581 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.397 9.815 1.138 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.364 11.389 1.391 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.623 12.967 2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.885 13.159 2.037 1.00 0.00 H new ATOM 336 N GLY A 22 -6.326 5.658 -1.718 1.00 0.00 N ATOM 337 CA GLY A 22 -6.560 4.797 -2.912 1.00 0.00 C ATOM 338 C GLY A 22 -5.310 3.954 -3.171 1.00 0.00 C ATOM 339 O GLY A 22 -5.111 3.428 -4.248 1.00 0.00 O ATOM 0 H GLY A 22 -6.155 5.156 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.422 4.151 -2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.785 5.413 -3.782 1.00 0.00 H new ATOM 343 N ARG A 23 -4.469 3.828 -2.185 1.00 0.00 N ATOM 344 CA ARG A 23 -3.225 3.030 -2.349 1.00 0.00 C ATOM 345 C ARG A 23 -3.550 1.539 -2.222 1.00 0.00 C ATOM 346 O ARG A 23 -4.697 1.141 -2.241 1.00 0.00 O ATOM 347 CB ARG A 23 -2.239 3.433 -1.262 1.00 0.00 C ATOM 348 CG ARG A 23 -1.407 4.623 -1.746 1.00 0.00 C ATOM 349 CD ARG A 23 -1.791 5.872 -0.953 1.00 0.00 C ATOM 350 NE ARG A 23 -1.868 5.536 0.496 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.391 6.386 1.336 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.822 7.544 1.533 1.00 0.00 N ATOM 353 NH2 ARG A 23 -3.484 6.079 1.979 1.00 0.00 N ATOM 0 H ARG A 23 -4.592 4.248 -1.264 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.791 3.216 -3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.774 3.696 -0.350 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.587 2.594 -1.018 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.345 4.412 -1.621 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.576 4.789 -2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.055 6.660 -1.116 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.751 6.255 -1.300 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.512 4.641 0.832 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.968 7.785 1.030 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.231 8.208 2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.929 5.174 1.825 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.893 6.744 2.636 1.00 0.00 H new ATOM 367 N GLY A 24 -2.548 0.712 -2.095 1.00 0.00 N ATOM 368 CA GLY A 24 -2.796 -0.750 -1.967 1.00 0.00 C ATOM 369 C GLY A 24 -1.844 -1.336 -0.927 1.00 0.00 C ATOM 370 O GLY A 24 -0.687 -0.973 -0.853 1.00 0.00 O ATOM 0 H GLY A 24 -1.566 0.988 -2.074 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.830 -0.930 -1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.648 -1.241 -2.929 1.00 0.00 H new ATOM 374 N CYS A 25 -2.325 -2.237 -0.122 1.00 0.00 N ATOM 375 CA CYS A 25 -1.459 -2.852 0.920 1.00 0.00 C ATOM 376 C CYS A 25 -0.452 -3.782 0.248 1.00 0.00 C ATOM 377 O CYS A 25 -0.707 -4.952 0.044 1.00 0.00 O ATOM 378 CB CYS A 25 -2.333 -3.646 1.868 1.00 0.00 C ATOM 379 SG CYS A 25 -1.790 -3.395 3.574 1.00 0.00 S ATOM 0 H CYS A 25 -3.287 -2.577 -0.140 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.923 -2.080 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.373 -3.338 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.287 -4.705 1.616 1.00 0.00 H new ATOM 384 N ILE A 26 0.687 -3.265 -0.105 1.00 0.00 N ATOM 385 CA ILE A 26 1.715 -4.111 -0.779 1.00 0.00 C ATOM 386 C ILE A 26 2.648 -4.722 0.275 1.00 0.00 C ATOM 387 O ILE A 26 3.140 -4.041 1.152 1.00 0.00 O ATOM 388 CB ILE A 26 2.498 -3.244 -1.791 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.187 -3.732 -3.208 1.00 0.00 C ATOM 390 CG2 ILE A 26 4.013 -3.329 -1.554 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.703 -3.517 -3.511 1.00 0.00 C ATOM 0 H ILE A 26 0.955 -2.292 0.043 1.00 0.00 H new ATOM 0 HA ILE A 26 1.238 -4.928 -1.321 1.00 0.00 H new ATOM 0 HB ILE A 26 2.191 -2.206 -1.661 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.798 -3.192 -3.932 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.439 -4.788 -3.303 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.531 -2.707 -2.284 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.244 -2.977 -0.548 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.341 -4.363 -1.661 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.484 -3.865 -4.520 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.101 -4.077 -2.795 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.466 -2.456 -3.434 1.00 0.00 H new ATOM 403 N CYS A 27 2.895 -6.000 0.187 1.00 0.00 N ATOM 404 CA CYS A 27 3.795 -6.656 1.175 1.00 0.00 C ATOM 405 C CYS A 27 5.122 -7.010 0.502 1.00 0.00 C ATOM 406 O CYS A 27 5.405 -6.589 -0.602 1.00 0.00 O ATOM 407 CB CYS A 27 3.135 -7.935 1.695 1.00 0.00 C ATOM 408 SG CYS A 27 1.524 -7.531 2.414 1.00 0.00 S ATOM 0 H CYS A 27 2.512 -6.619 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 27 3.978 -5.974 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.013 -8.651 0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.771 -8.407 2.443 1.00 0.00 H new ATOM 413 N SER A 28 5.934 -7.788 1.161 1.00 0.00 N ATOM 414 CA SER A 28 7.243 -8.181 0.569 1.00 0.00 C ATOM 415 C SER A 28 7.122 -9.579 -0.034 1.00 0.00 C ATOM 416 O SER A 28 8.054 -10.357 -0.020 1.00 0.00 O ATOM 417 CB SER A 28 8.303 -8.201 1.662 1.00 0.00 C ATOM 418 OG SER A 28 8.971 -6.946 1.696 1.00 0.00 O ATOM 0 H SER A 28 5.747 -8.170 2.088 1.00 0.00 H new ATOM 0 HA SER A 28 7.524 -7.467 -0.205 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.841 -8.406 2.628 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.019 -9.001 1.475 1.00 0.00 H new ATOM 0 HG SER A 28 9.897 -7.076 1.988 1.00 0.00 H new ATOM 424 N ILE A 29 5.974 -9.897 -0.557 1.00 0.00 N ATOM 425 CA ILE A 29 5.756 -11.233 -1.165 1.00 0.00 C ATOM 426 C ILE A 29 6.169 -12.334 -0.181 1.00 0.00 C ATOM 427 O ILE A 29 6.492 -13.440 -0.569 1.00 0.00 O ATOM 428 CB ILE A 29 6.539 -11.327 -2.478 1.00 0.00 C ATOM 429 CG1 ILE A 29 5.672 -12.050 -3.507 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.865 -12.079 -2.296 1.00 0.00 C ATOM 431 CD1 ILE A 29 6.522 -12.460 -4.713 1.00 0.00 C ATOM 0 H ILE A 29 5.165 -9.276 -0.589 1.00 0.00 H new ATOM 0 HA ILE A 29 4.698 -11.371 -1.387 1.00 0.00 H new ATOM 0 HB ILE A 29 6.779 -10.319 -2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.217 -12.932 -3.056 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.858 -11.401 -3.829 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.391 -12.125 -3.249 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.482 -11.556 -1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.664 -13.091 -1.944 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.896 -12.975 -5.441 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.956 -11.571 -5.171 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.320 -13.126 -4.386 1.00 0.00 H new ATOM 443 N MET A 30 6.155 -12.039 1.089 1.00 0.00 N ATOM 444 CA MET A 30 6.541 -13.063 2.101 1.00 0.00 C ATOM 445 C MET A 30 5.549 -13.028 3.264 1.00 0.00 C ATOM 446 O MET A 30 5.737 -13.678 4.273 1.00 0.00 O ATOM 447 CB MET A 30 7.948 -12.761 2.622 1.00 0.00 C ATOM 448 CG MET A 30 8.809 -14.021 2.524 1.00 0.00 C ATOM 449 SD MET A 30 10.123 -13.759 1.307 1.00 0.00 S ATOM 450 CE MET A 30 10.560 -15.499 1.072 1.00 0.00 C ATOM 0 H MET A 30 5.892 -11.131 1.471 1.00 0.00 H new ATOM 0 HA MET A 30 6.528 -14.051 1.641 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.397 -11.955 2.042 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.899 -12.420 3.656 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.241 -14.256 3.497 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.194 -14.873 2.234 1.00 0.00 H new ATOM 0 HE1 MET A 30 11.369 -15.576 0.345 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.884 -15.924 2.022 1.00 0.00 H new ATOM 0 HE3 MET A 30 9.691 -16.046 0.707 1.00 0.00 H new ATOM 460 N GLY A 31 4.494 -12.272 3.134 1.00 0.00 N ATOM 461 CA GLY A 31 3.493 -12.196 4.235 1.00 0.00 C ATOM 462 C GLY A 31 3.914 -11.121 5.239 1.00 0.00 C ATOM 463 O GLY A 31 3.267 -10.912 6.246 1.00 0.00 O ATOM 0 H GLY A 31 4.282 -11.704 2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.508 -11.963 3.829 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.412 -13.162 4.734 1.00 0.00 H new ATOM 467 N THR A 32 4.993 -10.434 4.975 1.00 0.00 N ATOM 468 CA THR A 32 5.452 -9.374 5.916 1.00 0.00 C ATOM 469 C THR A 32 5.618 -8.056 5.157 1.00 0.00 C ATOM 470 O THR A 32 5.124 -7.895 4.059 1.00 0.00 O ATOM 471 CB THR A 32 6.793 -9.785 6.531 1.00 0.00 C ATOM 472 OG1 THR A 32 7.349 -10.854 5.779 1.00 0.00 O ATOM 473 CG2 THR A 32 6.578 -10.234 7.977 1.00 0.00 C ATOM 0 H THR A 32 5.576 -10.562 4.148 1.00 0.00 H new ATOM 0 HA THR A 32 4.714 -9.245 6.708 1.00 0.00 H new ATOM 0 HB THR A 32 7.475 -8.935 6.515 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.208 -11.117 6.170 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.533 -10.526 8.413 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.152 -9.413 8.553 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.895 -11.084 7.997 1.00 0.00 H new ATOM 481 N ASN A 33 6.308 -7.109 5.732 1.00 0.00 N ATOM 482 CA ASN A 33 6.499 -5.804 5.040 1.00 0.00 C ATOM 483 C ASN A 33 5.166 -5.347 4.443 1.00 0.00 C ATOM 484 O ASN A 33 5.126 -4.662 3.441 1.00 0.00 O ATOM 485 CB ASN A 33 7.529 -5.961 3.920 1.00 0.00 C ATOM 486 CG ASN A 33 8.880 -6.361 4.518 1.00 0.00 C ATOM 487 OD1 ASN A 33 9.365 -7.449 4.278 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.512 -5.520 5.290 1.00 0.00 N ATOM 0 H ASN A 33 6.747 -7.183 6.650 1.00 0.00 H new ATOM 0 HA ASN A 33 6.854 -5.063 5.756 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.196 -6.717 3.209 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.627 -5.026 3.368 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.414 -5.776 5.692 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.104 -4.607 5.491 1.00 0.00 H new ATOM 495 N CYS A 34 4.074 -5.723 5.051 1.00 0.00 N ATOM 496 CA CYS A 34 2.745 -5.311 4.518 1.00 0.00 C ATOM 497 C CYS A 34 2.480 -3.850 4.890 1.00 0.00 C ATOM 498 O CYS A 34 2.331 -3.513 6.048 1.00 0.00 O ATOM 499 CB CYS A 34 1.656 -6.200 5.122 1.00 0.00 C ATOM 500 SG CYS A 34 1.763 -7.853 4.393 1.00 0.00 S ATOM 0 H CYS A 34 4.045 -6.297 5.893 1.00 0.00 H new ATOM 0 HA CYS A 34 2.737 -5.417 3.433 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.776 -6.258 6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.673 -5.769 4.933 1.00 0.00 H new ATOM 505 N GLU A 35 2.421 -2.980 3.919 1.00 0.00 N ATOM 506 CA GLU A 35 2.171 -1.553 4.220 1.00 0.00 C ATOM 507 C GLU A 35 1.385 -0.905 3.080 1.00 0.00 C ATOM 508 O GLU A 35 1.499 -1.290 1.933 1.00 0.00 O ATOM 509 CB GLU A 35 3.504 -0.820 4.389 1.00 0.00 C ATOM 510 CG GLU A 35 4.192 -1.288 5.670 1.00 0.00 C ATOM 511 CD GLU A 35 5.252 -0.265 6.081 1.00 0.00 C ATOM 512 OE1 GLU A 35 4.887 0.877 6.310 1.00 0.00 O ATOM 513 OE2 GLU A 35 6.410 -0.639 6.160 1.00 0.00 O ATOM 0 H GLU A 35 2.536 -3.202 2.930 1.00 0.00 H new ATOM 0 HA GLU A 35 1.593 -1.485 5.142 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.146 -1.011 3.529 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.336 0.256 4.428 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.458 -1.408 6.467 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.653 -2.263 5.513 1.00 0.00 H new ATOM 520 N CYS A 36 0.597 0.088 3.390 1.00 0.00 N ATOM 521 CA CYS A 36 -0.189 0.778 2.333 1.00 0.00 C ATOM 522 C CYS A 36 0.743 1.708 1.555 1.00 0.00 C ATOM 523 O CYS A 36 1.238 2.689 2.083 1.00 0.00 O ATOM 524 CB CYS A 36 -1.311 1.592 2.982 1.00 0.00 C ATOM 525 SG CYS A 36 -2.309 2.386 1.696 1.00 0.00 S ATOM 0 H CYS A 36 0.465 0.451 4.334 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.628 0.046 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.938 0.943 3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.889 2.346 3.646 1.00 0.00 H new ATOM 530 N LYS A 37 0.992 1.390 0.310 1.00 0.00 N ATOM 531 CA LYS A 37 1.896 2.224 -0.528 1.00 0.00 C ATOM 532 C LYS A 37 1.151 2.642 -1.798 1.00 0.00 C ATOM 533 O LYS A 37 0.115 2.099 -2.105 1.00 0.00 O ATOM 534 CB LYS A 37 3.111 1.386 -0.915 1.00 0.00 C ATOM 535 CG LYS A 37 4.209 1.546 0.138 1.00 0.00 C ATOM 536 CD LYS A 37 5.450 0.762 -0.297 1.00 0.00 C ATOM 537 CE LYS A 37 5.136 -0.735 -0.304 1.00 0.00 C ATOM 538 NZ LYS A 37 5.632 -1.352 0.958 1.00 0.00 N ATOM 0 H LYS A 37 0.600 0.576 -0.165 1.00 0.00 H new ATOM 0 HA LYS A 37 2.211 3.110 0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.828 0.337 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.483 1.697 -1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.457 2.600 0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.857 1.184 1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.765 1.082 -1.290 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.278 0.967 0.382 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.062 -0.892 -0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.606 -1.212 -1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.965 -2.086 1.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.565 -1.780 0.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.713 -0.621 1.693 1.00 0.00 H new ATOM 552 N PRO A 38 1.701 3.589 -2.507 1.00 0.00 N ATOM 553 CA PRO A 38 1.095 4.088 -3.751 1.00 0.00 C ATOM 554 C PRO A 38 1.257 3.060 -4.877 1.00 0.00 C ATOM 555 O PRO A 38 1.981 2.094 -4.749 1.00 0.00 O ATOM 556 CB PRO A 38 1.873 5.374 -4.044 1.00 0.00 C ATOM 557 CG PRO A 38 3.213 5.249 -3.286 1.00 0.00 C ATOM 558 CD PRO A 38 2.971 4.244 -2.144 1.00 0.00 C ATOM 0 HA PRO A 38 0.023 4.266 -3.667 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.041 5.492 -5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.317 6.250 -3.710 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.004 4.900 -3.950 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.529 6.215 -2.893 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.785 3.523 -2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.899 4.746 -1.179 1.00 0.00 H new