USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 220 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 12 GLN : amide:sc= -0.0364 X(o=-0.036,f=0.0091) USER MOD Set 1.2: A 16 ASN : amide:sc= 0 X(o=-0.036,f=-0.071) USER MOD Set 1.3: A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -115:sc= 0.0798 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -2:sc= 0.263 USER MOD Single : A 4 SER OG : rot 14:sc= 0.359 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -22:sc= 0.49 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= 0.0311 X(o=0.031,f=-0.2) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.342 3.987 7.481 1.00 0.00 N ATOM 2 CA CYS A 1 -2.745 4.965 6.534 1.00 0.00 C ATOM 3 C CYS A 1 -3.364 6.329 6.687 1.00 0.00 C ATOM 4 O CYS A 1 -4.392 6.494 7.345 1.00 0.00 O ATOM 5 CB CYS A 1 -2.796 4.418 5.070 1.00 0.00 C ATOM 6 SG CYS A 1 -4.440 4.003 4.371 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.618 3.674 8.159 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.126 4.436 7.995 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.700 3.166 6.952 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.691 5.092 6.780 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.332 5.159 4.419 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.177 3.522 5.025 1.00 0.00 H new ATOM 13 N THR A 2 -2.732 7.359 6.062 1.00 0.00 N ATOM 14 CA THR A 2 -3.140 8.746 6.179 1.00 0.00 C ATOM 15 C THR A 2 -2.841 9.462 4.872 1.00 0.00 C ATOM 16 O THR A 2 -3.491 10.463 4.568 1.00 0.00 O ATOM 17 CB THR A 2 -2.538 9.435 7.423 1.00 0.00 C ATOM 18 OG1 THR A 2 -3.089 10.728 7.673 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.994 9.507 7.383 1.00 0.00 C ATOM 0 H THR A 2 -1.919 7.226 5.461 1.00 0.00 H new ATOM 0 HA THR A 2 -4.216 8.794 6.346 1.00 0.00 H new ATOM 0 HB THR A 2 -2.821 8.792 8.257 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.671 11.113 8.472 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.629 10.001 8.283 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.584 8.498 7.331 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.679 10.072 6.506 1.00 0.00 H new ATOM 27 N THR A 3 -1.841 8.989 4.075 1.00 0.00 N ATOM 28 CA THR A 3 -1.394 9.644 2.849 1.00 0.00 C ATOM 29 C THR A 3 -1.443 8.643 1.713 1.00 0.00 C ATOM 30 O THR A 3 -2.421 8.596 0.970 1.00 0.00 O ATOM 31 CB THR A 3 -0.031 10.355 2.961 1.00 0.00 C ATOM 32 OG1 THR A 3 0.940 9.591 3.672 1.00 0.00 O ATOM 33 CG2 THR A 3 -0.228 11.703 3.688 1.00 0.00 C ATOM 0 H THR A 3 -1.329 8.132 4.284 1.00 0.00 H new ATOM 0 HA THR A 3 -2.084 10.463 2.644 1.00 0.00 H new ATOM 0 HB THR A 3 0.343 10.496 1.947 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.534 8.756 3.985 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.731 12.214 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.922 12.324 3.121 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.632 11.523 4.684 1.00 0.00 H new ATOM 41 N SER A 4 -0.355 7.853 1.542 1.00 0.00 N ATOM 42 CA SER A 4 -0.110 6.980 0.414 1.00 0.00 C ATOM 43 C SER A 4 1.017 6.057 0.805 1.00 0.00 C ATOM 44 O SER A 4 0.971 4.871 0.490 1.00 0.00 O ATOM 45 CB SER A 4 0.302 7.690 -0.916 1.00 0.00 C ATOM 46 OG SER A 4 -0.788 8.388 -1.502 1.00 0.00 O ATOM 0 H SER A 4 0.398 7.820 2.229 1.00 0.00 H new ATOM 0 HA SER A 4 -1.055 6.480 0.203 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.116 8.387 -0.718 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.681 6.950 -1.621 1.00 0.00 H new ATOM 0 HG SER A 4 -1.517 8.463 -0.851 1.00 0.00 H new ATOM 52 N LYS A 5 2.082 6.595 1.478 1.00 0.00 N ATOM 53 CA LYS A 5 3.355 5.939 1.759 1.00 0.00 C ATOM 54 C LYS A 5 3.379 5.130 3.049 1.00 0.00 C ATOM 55 O LYS A 5 4.443 4.871 3.609 1.00 0.00 O ATOM 56 CB LYS A 5 4.517 6.968 1.775 1.00 0.00 C ATOM 57 CG LYS A 5 4.552 7.845 0.512 1.00 0.00 C ATOM 58 CD LYS A 5 5.794 8.745 0.438 1.00 0.00 C ATOM 59 CE LYS A 5 5.811 9.627 -0.818 1.00 0.00 C ATOM 60 NZ LYS A 5 7.033 10.463 -0.864 1.00 0.00 N ATOM 0 H LYS A 5 2.051 7.545 1.848 1.00 0.00 H new ATOM 0 HA LYS A 5 3.487 5.227 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.419 7.607 2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.465 6.438 1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.522 7.204 -0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.658 8.467 0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.831 9.380 1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.690 8.124 0.453 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.762 8.999 -1.708 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.928 10.266 -0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.020 11.050 -1.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.065 11.077 -0.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.873 9.850 -0.876 1.00 0.00 H new ATOM 74 N GLU A 6 2.183 4.683 3.521 1.00 0.00 N ATOM 75 CA GLU A 6 1.970 3.744 4.611 1.00 0.00 C ATOM 76 C GLU A 6 1.364 2.486 4.011 1.00 0.00 C ATOM 77 O GLU A 6 1.052 1.534 4.726 1.00 0.00 O ATOM 78 CB GLU A 6 1.019 4.288 5.719 1.00 0.00 C ATOM 79 CG GLU A 6 1.564 5.484 6.530 1.00 0.00 C ATOM 80 CD GLU A 6 1.502 6.781 5.726 1.00 0.00 C ATOM 81 OE1 GLU A 6 0.397 7.097 5.211 1.00 0.00 O ATOM 82 OE2 GLU A 6 2.551 7.469 5.613 1.00 0.00 O ATOM 0 H GLU A 6 1.303 4.999 3.114 1.00 0.00 H new ATOM 0 HA GLU A 6 2.930 3.558 5.093 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.079 4.584 5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.791 3.476 6.410 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.987 5.596 7.448 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.595 5.286 6.824 1.00 0.00 H new ATOM 89 N CYS A 7 1.189 2.474 2.660 1.00 0.00 N ATOM 90 CA CYS A 7 0.635 1.400 1.860 1.00 0.00 C ATOM 91 C CYS A 7 1.691 0.916 0.895 1.00 0.00 C ATOM 92 O CYS A 7 1.407 0.115 0.007 1.00 0.00 O ATOM 93 CB CYS A 7 -0.617 1.860 1.068 1.00 0.00 C ATOM 94 SG CYS A 7 -1.948 2.434 2.165 1.00 0.00 S ATOM 0 H CYS A 7 1.455 3.275 2.087 1.00 0.00 H new ATOM 0 HA CYS A 7 0.328 0.597 2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.339 2.663 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.982 1.035 0.457 1.00 0.00 H new ATOM 99 N TRP A 8 2.959 1.388 1.071 1.00 0.00 N ATOM 100 CA TRP A 8 4.131 0.968 0.322 1.00 0.00 C ATOM 101 C TRP A 8 4.857 -0.029 1.197 1.00 0.00 C ATOM 102 O TRP A 8 5.093 0.237 2.374 1.00 0.00 O ATOM 103 CB TRP A 8 5.118 2.112 -0.028 1.00 0.00 C ATOM 104 CG TRP A 8 4.595 3.232 -0.913 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.322 3.593 -1.259 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.465 4.203 -1.515 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.336 4.746 -2.007 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.646 5.134 -2.188 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.849 4.330 -1.508 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.203 6.213 -2.867 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.410 5.418 -2.190 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.600 6.346 -2.860 1.00 0.00 C ATOM 0 H TRP A 8 3.177 2.098 1.770 1.00 0.00 H new ATOM 0 HA TRP A 8 3.791 0.565 -0.632 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.468 2.554 0.905 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.986 1.671 -0.518 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.431 3.049 -0.983 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.515 5.233 -2.367 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.472 3.613 -0.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.579 6.927 -3.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.483 5.544 -2.200 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.058 7.175 -3.378 1.00 0.00 H new ATOM 123 N SER A 9 5.184 -1.216 0.615 1.00 0.00 N ATOM 124 CA SER A 9 5.783 -2.405 1.218 1.00 0.00 C ATOM 125 C SER A 9 4.919 -3.094 2.282 1.00 0.00 C ATOM 126 O SER A 9 5.398 -3.454 3.357 1.00 0.00 O ATOM 127 CB SER A 9 7.293 -2.261 1.608 1.00 0.00 C ATOM 128 OG SER A 9 7.541 -1.388 2.706 1.00 0.00 O ATOM 0 H SER A 9 5.013 -1.361 -0.380 1.00 0.00 H new ATOM 0 HA SER A 9 5.797 -3.116 0.392 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.688 -3.248 1.849 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.846 -1.899 0.741 1.00 0.00 H new ATOM 0 HG SER A 9 6.789 -0.767 2.806 1.00 0.00 H new ATOM 134 N VAL A 10 3.600 -3.252 1.976 1.00 0.00 N ATOM 135 CA VAL A 10 2.539 -3.676 2.876 1.00 0.00 C ATOM 136 C VAL A 10 2.060 -5.038 2.440 1.00 0.00 C ATOM 137 O VAL A 10 1.820 -5.925 3.255 1.00 0.00 O ATOM 138 CB VAL A 10 1.422 -2.622 2.952 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.458 -2.562 1.742 1.00 0.00 C ATOM 140 CG2 VAL A 10 0.657 -2.746 4.286 1.00 0.00 C ATOM 0 H VAL A 10 3.250 -3.071 1.035 1.00 0.00 H new ATOM 0 HA VAL A 10 2.913 -3.764 3.896 1.00 0.00 H new ATOM 0 HB VAL A 10 1.939 -1.663 2.908 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.286 -1.783 1.908 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.023 -2.337 0.837 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.043 -3.523 1.628 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.130 -1.993 4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.214 -3.739 4.360 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.346 -2.593 5.116 1.00 0.00 H new ATOM 150 N CYS A 11 1.944 -5.212 1.098 1.00 0.00 N ATOM 151 CA CYS A 11 1.630 -6.450 0.407 1.00 0.00 C ATOM 152 C CYS A 11 2.864 -6.983 -0.292 1.00 0.00 C ATOM 153 O CYS A 11 2.763 -7.907 -1.090 1.00 0.00 O ATOM 154 CB CYS A 11 0.518 -6.289 -0.664 1.00 0.00 C ATOM 155 SG CYS A 11 -1.110 -5.842 0.000 1.00 0.00 S ATOM 0 H CYS A 11 2.078 -4.436 0.449 1.00 0.00 H new ATOM 0 HA CYS A 11 1.273 -7.137 1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.827 -5.525 -1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.426 -7.224 -1.217 1.00 0.00 H new ATOM 160 N GLN A 12 4.068 -6.408 -0.014 1.00 0.00 N ATOM 161 CA GLN A 12 5.379 -6.881 -0.452 1.00 0.00 C ATOM 162 C GLN A 12 5.966 -7.730 0.660 1.00 0.00 C ATOM 163 O GLN A 12 6.699 -8.691 0.430 1.00 0.00 O ATOM 164 CB GLN A 12 6.322 -5.687 -0.765 1.00 0.00 C ATOM 165 CG GLN A 12 7.739 -6.033 -1.266 1.00 0.00 C ATOM 166 CD GLN A 12 7.690 -6.848 -2.564 1.00 0.00 C ATOM 167 OE1 GLN A 12 8.058 -8.029 -2.577 1.00 0.00 O ATOM 168 NE2 GLN A 12 7.234 -6.191 -3.673 1.00 0.00 N ATOM 0 H GLN A 12 4.135 -5.561 0.551 1.00 0.00 H new ATOM 0 HA GLN A 12 5.273 -7.466 -1.365 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.840 -5.061 -1.516 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.419 -5.085 0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.302 -5.115 -1.432 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.270 -6.598 -0.500 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.943 -5.216 -3.604 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.185 -6.676 -4.569 1.00 0.00 H new ATOM 177 N ARG A 13 5.571 -7.364 1.909 1.00 0.00 N ATOM 178 CA ARG A 13 5.803 -7.978 3.201 1.00 0.00 C ATOM 179 C ARG A 13 5.003 -9.262 3.396 1.00 0.00 C ATOM 180 O ARG A 13 5.426 -10.166 4.116 1.00 0.00 O ATOM 181 CB ARG A 13 5.411 -6.930 4.279 1.00 0.00 C ATOM 182 CG ARG A 13 5.723 -7.295 5.740 1.00 0.00 C ATOM 183 CD ARG A 13 5.383 -6.148 6.703 1.00 0.00 C ATOM 184 NE ARG A 13 5.708 -6.585 8.104 1.00 0.00 N ATOM 185 CZ ARG A 13 5.491 -5.794 9.202 1.00 0.00 C ATOM 186 NH1 ARG A 13 4.961 -4.544 9.071 1.00 0.00 N ATOM 187 NH2 ARG A 13 5.812 -6.265 10.442 1.00 0.00 N ATOM 0 H ARG A 13 5.011 -6.519 2.023 1.00 0.00 H new ATOM 0 HA ARG A 13 6.852 -8.265 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.920 -5.995 4.046 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.341 -6.740 4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.158 -8.184 6.021 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.780 -7.546 5.834 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.952 -5.255 6.444 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.328 -5.888 6.623 1.00 0.00 H new ATOM 0 HE ARG A 13 6.108 -7.513 8.244 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.720 -4.186 8.147 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.805 -3.967 9.898 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.210 -7.198 10.546 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.654 -5.684 11.265 1.00 0.00 H new ATOM 201 N LEU A 14 3.817 -9.352 2.725 1.00 0.00 N ATOM 202 CA LEU A 14 2.899 -10.480 2.729 1.00 0.00 C ATOM 203 C LEU A 14 3.092 -11.274 1.449 1.00 0.00 C ATOM 204 O LEU A 14 3.417 -12.459 1.498 1.00 0.00 O ATOM 205 CB LEU A 14 1.410 -10.034 2.860 1.00 0.00 C ATOM 206 CG LEU A 14 0.893 -9.865 4.314 1.00 0.00 C ATOM 207 CD1 LEU A 14 1.725 -8.918 5.202 1.00 0.00 C ATOM 208 CD2 LEU A 14 -0.588 -9.433 4.301 1.00 0.00 C ATOM 0 H LEU A 14 3.478 -8.586 2.142 1.00 0.00 H new ATOM 0 HA LEU A 14 3.123 -11.096 3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.284 -9.087 2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.783 -10.766 2.352 1.00 0.00 H new ATOM 0 HG LEU A 14 1.002 -10.846 4.775 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.282 -8.868 6.196 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.745 -9.293 5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.737 -7.922 4.760 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.942 -9.317 5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.686 -8.484 3.774 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.184 -10.192 3.795 1.00 0.00 H new ATOM 220 N HIS A 15 2.864 -10.628 0.268 1.00 0.00 N ATOM 221 CA HIS A 15 2.830 -11.250 -1.048 1.00 0.00 C ATOM 222 C HIS A 15 4.075 -10.851 -1.830 1.00 0.00 C ATOM 223 O HIS A 15 5.181 -11.229 -1.445 1.00 0.00 O ATOM 224 CB HIS A 15 1.506 -10.931 -1.801 1.00 0.00 C ATOM 225 CG HIS A 15 0.289 -11.096 -0.929 1.00 0.00 C ATOM 226 ND1 HIS A 15 -0.073 -12.270 -0.305 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.644 -10.177 -0.557 1.00 0.00 C ATOM 228 CE1 HIS A 15 -1.196 -12.003 0.410 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.579 -10.747 0.288 1.00 0.00 N ATOM 0 H HIS A 15 2.695 -9.623 0.228 1.00 0.00 H new ATOM 0 HA HIS A 15 2.842 -12.334 -0.935 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.543 -9.908 -2.176 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.419 -11.586 -2.668 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.653 -9.146 -0.877 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.716 -12.735 1.010 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.385 -10.296 0.721 1.00 0.00 H new ATOM 237 N ASN A 16 3.930 -10.087 -2.952 1.00 0.00 N ATOM 238 CA ASN A 16 5.028 -9.723 -3.826 1.00 0.00 C ATOM 239 C ASN A 16 4.562 -8.555 -4.677 1.00 0.00 C ATOM 240 O ASN A 16 4.795 -8.531 -5.884 1.00 0.00 O ATOM 241 CB ASN A 16 5.460 -10.923 -4.738 1.00 0.00 C ATOM 242 CG ASN A 16 6.865 -10.737 -5.347 1.00 0.00 C ATOM 243 OD1 ASN A 16 7.841 -10.527 -4.616 1.00 0.00 O ATOM 244 ND2 ASN A 16 6.951 -10.825 -6.708 1.00 0.00 N ATOM 0 H ASN A 16 3.030 -9.716 -3.256 1.00 0.00 H new ATOM 0 HA ASN A 16 5.899 -9.450 -3.230 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.442 -11.843 -4.153 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.734 -11.042 -5.542 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.854 -10.716 -7.170 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.112 -11.000 -7.262 1.00 0.00 H new ATOM 251 N THR A 17 3.866 -7.553 -4.072 1.00 0.00 N ATOM 252 CA THR A 17 3.252 -6.439 -4.770 1.00 0.00 C ATOM 253 C THR A 17 3.628 -5.191 -3.995 1.00 0.00 C ATOM 254 O THR A 17 3.449 -5.106 -2.785 1.00 0.00 O ATOM 255 CB THR A 17 1.740 -6.602 -4.985 1.00 0.00 C ATOM 256 OG1 THR A 17 1.038 -6.934 -3.792 1.00 0.00 O ATOM 257 CG2 THR A 17 1.496 -7.723 -6.021 1.00 0.00 C ATOM 0 H THR A 17 3.726 -7.517 -3.062 1.00 0.00 H new ATOM 0 HA THR A 17 3.628 -6.378 -5.791 1.00 0.00 H new ATOM 0 HB THR A 17 1.364 -5.640 -5.333 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.082 -7.023 -3.989 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.425 -7.845 -6.179 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.974 -7.457 -6.964 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.917 -8.658 -5.651 1.00 0.00 H new ATOM 265 N SER A 18 4.198 -4.194 -4.717 1.00 0.00 N ATOM 266 CA SER A 18 4.973 -3.062 -4.224 1.00 0.00 C ATOM 267 C SER A 18 4.179 -1.916 -3.620 1.00 0.00 C ATOM 268 O SER A 18 3.936 -1.865 -2.414 1.00 0.00 O ATOM 269 CB SER A 18 5.883 -2.519 -5.359 1.00 0.00 C ATOM 270 OG SER A 18 6.793 -3.523 -5.791 1.00 0.00 O ATOM 0 H SER A 18 4.113 -4.173 -5.733 1.00 0.00 H new ATOM 0 HA SER A 18 5.552 -3.467 -3.394 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.270 -2.190 -6.198 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.434 -1.648 -5.006 1.00 0.00 H new ATOM 0 HG SER A 18 7.358 -3.166 -6.507 1.00 0.00 H new ATOM 276 N LYS A 19 3.820 -0.946 -4.496 1.00 0.00 N ATOM 277 CA LYS A 19 3.337 0.402 -4.231 1.00 0.00 C ATOM 278 C LYS A 19 1.848 0.428 -3.956 1.00 0.00 C ATOM 279 O LYS A 19 1.113 -0.450 -4.400 1.00 0.00 O ATOM 280 CB LYS A 19 3.670 1.299 -5.457 1.00 0.00 C ATOM 281 CG LYS A 19 3.544 2.818 -5.245 1.00 0.00 C ATOM 282 CD LYS A 19 3.988 3.625 -6.473 1.00 0.00 C ATOM 283 CE LYS A 19 3.851 5.139 -6.270 1.00 0.00 C ATOM 284 NZ LYS A 19 4.267 5.878 -7.484 1.00 0.00 N ATOM 0 H LYS A 19 3.872 -1.121 -5.500 1.00 0.00 H new ATOM 0 HA LYS A 19 3.833 0.778 -3.336 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.690 1.081 -5.773 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.014 1.013 -6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.509 3.063 -5.009 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.145 3.112 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.026 3.386 -6.703 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.393 3.323 -7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.817 5.385 -6.027 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.461 5.452 -5.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.165 6.900 -7.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.261 5.660 -7.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.668 5.594 -8.285 1.00 0.00 H new ATOM 298 N GLY A 20 1.374 1.451 -3.205 1.00 0.00 N ATOM 299 CA GLY A 20 -0.008 1.575 -2.819 1.00 0.00 C ATOM 300 C GLY A 20 -0.360 3.014 -2.659 1.00 0.00 C ATOM 301 O GLY A 20 0.475 3.906 -2.792 1.00 0.00 O ATOM 0 H GLY A 20 1.964 2.208 -2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.648 1.116 -3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.183 1.042 -1.884 1.00 0.00 H new ATOM 305 N TRP A 21 -1.651 3.258 -2.333 1.00 0.00 N ATOM 306 CA TRP A 21 -2.175 4.520 -1.895 1.00 0.00 C ATOM 307 C TRP A 21 -3.235 4.169 -0.882 1.00 0.00 C ATOM 308 O TRP A 21 -3.580 3.005 -0.700 1.00 0.00 O ATOM 309 CB TRP A 21 -2.710 5.416 -3.051 1.00 0.00 C ATOM 310 CG TRP A 21 -3.707 4.787 -4.019 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.068 4.735 -3.909 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.373 4.116 -5.247 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.610 4.056 -4.975 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.587 3.669 -5.814 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.154 3.875 -5.874 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.599 2.966 -7.013 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.168 3.172 -7.087 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.374 2.725 -7.649 1.00 0.00 C ATOM 0 H TRP A 21 -2.366 2.532 -2.379 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.389 5.139 -1.462 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.179 6.295 -2.608 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.855 5.768 -3.628 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.638 5.166 -3.099 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.602 3.870 -5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.227 4.219 -5.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.526 2.616 -7.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.237 2.971 -7.596 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.357 2.187 -8.586 1.00 0.00 H new ATOM 329 N CYS A 22 -3.773 5.199 -0.185 1.00 0.00 N ATOM 330 CA CYS A 22 -4.711 5.073 0.911 1.00 0.00 C ATOM 331 C CYS A 22 -6.070 5.525 0.416 1.00 0.00 C ATOM 332 O CYS A 22 -6.213 6.637 -0.091 1.00 0.00 O ATOM 333 CB CYS A 22 -4.233 5.978 2.085 1.00 0.00 C ATOM 334 SG CYS A 22 -5.122 5.774 3.665 1.00 0.00 S ATOM 0 H CYS A 22 -3.544 6.171 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.773 4.043 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.174 5.785 2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.320 7.019 1.774 1.00 0.00 H new ATOM 339 N ASP A 23 -7.109 4.660 0.591 1.00 0.00 N ATOM 340 CA ASP A 23 -8.509 4.936 0.320 1.00 0.00 C ATOM 341 C ASP A 23 -9.235 5.244 1.623 1.00 0.00 C ATOM 342 O ASP A 23 -10.389 5.668 1.599 1.00 0.00 O ATOM 343 CB ASP A 23 -9.183 3.726 -0.399 1.00 0.00 C ATOM 344 CG ASP A 23 -8.929 3.739 -1.913 1.00 0.00 C ATOM 345 OD1 ASP A 23 -8.097 4.552 -2.395 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.593 2.927 -2.612 1.00 0.00 O ATOM 0 H ASP A 23 -6.963 3.713 0.942 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.572 5.802 -0.339 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.803 2.796 0.024 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.257 3.746 -0.212 1.00 0.00 H new ATOM 351 N HIS A 24 -8.545 5.034 2.785 1.00 0.00 N ATOM 352 CA HIS A 24 -8.917 5.367 4.154 1.00 0.00 C ATOM 353 C HIS A 24 -9.874 4.383 4.801 1.00 0.00 C ATOM 354 O HIS A 24 -10.338 4.584 5.923 1.00 0.00 O ATOM 355 CB HIS A 24 -9.325 6.847 4.387 1.00 0.00 C ATOM 356 CG HIS A 24 -8.214 7.816 4.071 1.00 0.00 C ATOM 357 ND1 HIS A 24 -7.847 8.221 2.805 1.00 0.00 N ATOM 358 CD2 HIS A 24 -7.348 8.433 4.920 1.00 0.00 C ATOM 359 CE1 HIS A 24 -6.788 9.056 2.951 1.00 0.00 C ATOM 360 NE2 HIS A 24 -6.450 9.215 4.216 1.00 0.00 N ATOM 0 H HIS A 24 -7.630 4.583 2.759 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.975 5.255 4.690 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.192 7.082 3.770 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.629 6.976 5.426 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.360 8.327 5.995 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.280 9.535 2.127 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.694 9.788 4.592 1.00 0.00 H new ATOM 368 N ARG A 25 -10.141 3.260 4.085 1.00 0.00 N ATOM 369 CA ARG A 25 -10.834 2.064 4.517 1.00 0.00 C ATOM 370 C ARG A 25 -9.796 0.980 4.741 1.00 0.00 C ATOM 371 O ARG A 25 -10.015 0.029 5.490 1.00 0.00 O ATOM 372 CB ARG A 25 -11.866 1.589 3.461 1.00 0.00 C ATOM 373 CG ARG A 25 -12.866 2.694 3.077 1.00 0.00 C ATOM 374 CD ARG A 25 -13.972 2.195 2.134 1.00 0.00 C ATOM 375 NE ARG A 25 -14.862 3.349 1.749 1.00 0.00 N ATOM 376 CZ ARG A 25 -15.943 3.764 2.482 1.00 0.00 C ATOM 377 NH1 ARG A 25 -16.299 3.132 3.637 1.00 0.00 N ATOM 378 NH2 ARG A 25 -16.676 4.830 2.045 1.00 0.00 N ATOM 0 H ARG A 25 -9.843 3.183 3.112 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.382 2.279 5.434 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.339 1.254 2.568 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.411 0.729 3.851 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.321 3.097 3.982 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.329 3.513 2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.531 1.749 1.243 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.558 1.417 2.623 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.646 3.853 0.889 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.757 2.335 3.970 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -17.107 3.457 4.168 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -16.417 5.308 1.182 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -17.483 5.148 2.582 1.00 0.00 H new ATOM 392 N GLY A 26 -8.631 1.132 4.063 1.00 0.00 N ATOM 393 CA GLY A 26 -7.499 0.252 4.133 1.00 0.00 C ATOM 394 C GLY A 26 -6.520 0.795 3.140 1.00 0.00 C ATOM 395 O GLY A 26 -6.625 1.941 2.701 1.00 0.00 O ATOM 0 H GLY A 26 -8.476 1.917 3.430 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.074 0.236 5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.781 -0.772 3.889 1.00 0.00 H new ATOM 399 N CYS A 27 -5.536 -0.053 2.747 1.00 0.00 N ATOM 400 CA CYS A 27 -4.523 0.221 1.748 1.00 0.00 C ATOM 401 C CYS A 27 -4.896 -0.465 0.452 1.00 0.00 C ATOM 402 O CYS A 27 -5.723 -1.374 0.410 1.00 0.00 O ATOM 403 CB CYS A 27 -3.135 -0.308 2.208 1.00 0.00 C ATOM 404 SG CYS A 27 -2.313 0.832 3.355 1.00 0.00 S ATOM 0 H CYS A 27 -5.440 -0.985 3.149 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.465 1.300 1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.259 -1.278 2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.500 -0.464 1.336 1.00 0.00 H new ATOM 409 N ILE A 28 -4.229 -0.006 -0.638 1.00 0.00 N ATOM 410 CA ILE A 28 -4.305 -0.482 -2.001 1.00 0.00 C ATOM 411 C ILE A 28 -2.934 -1.074 -2.246 1.00 0.00 C ATOM 412 O ILE A 28 -1.940 -0.565 -1.733 1.00 0.00 O ATOM 413 CB ILE A 28 -4.641 0.660 -2.970 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.019 1.284 -2.611 1.00 0.00 C ATOM 415 CG2 ILE A 28 -4.583 0.191 -4.441 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.229 0.402 -2.929 1.00 0.00 C ATOM 0 H ILE A 28 -3.575 0.772 -0.555 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.098 -1.213 -2.161 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.884 1.437 -2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.029 1.519 -1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.125 2.227 -3.147 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -4.826 1.025 -5.099 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.580 -0.170 -4.669 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.302 -0.614 -4.595 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.143 0.922 -2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.252 0.187 -3.997 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.154 -0.532 -2.373 1.00 0.00 H new ATOM 428 N CYS A 29 -2.857 -2.191 -3.012 1.00 0.00 N ATOM 429 CA CYS A 29 -1.646 -2.916 -3.299 1.00 0.00 C ATOM 430 C CYS A 29 -1.625 -3.149 -4.791 1.00 0.00 C ATOM 431 O CYS A 29 -2.481 -3.852 -5.328 1.00 0.00 O ATOM 432 CB CYS A 29 -1.628 -4.264 -2.537 1.00 0.00 C ATOM 433 SG CYS A 29 -1.389 -3.986 -0.757 1.00 0.00 S ATOM 0 H CYS A 29 -3.679 -2.606 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.768 -2.355 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.564 -4.796 -2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.828 -4.896 -2.923 1.00 0.00 H new ATOM 438 N GLU A 30 -0.619 -2.551 -5.488 1.00 0.00 N ATOM 439 CA GLU A 30 -0.386 -2.652 -6.917 1.00 0.00 C ATOM 440 C GLU A 30 0.990 -3.246 -7.073 1.00 0.00 C ATOM 441 O GLU A 30 1.857 -3.037 -6.230 1.00 0.00 O ATOM 442 CB GLU A 30 -0.421 -1.275 -7.638 1.00 0.00 C ATOM 443 CG GLU A 30 -1.751 -0.510 -7.485 1.00 0.00 C ATOM 444 CD GLU A 30 -2.913 -1.307 -8.076 1.00 0.00 C ATOM 445 OE1 GLU A 30 -2.870 -1.600 -9.301 1.00 0.00 O ATOM 446 OE2 GLU A 30 -3.863 -1.628 -7.312 1.00 0.00 O ATOM 0 H GLU A 30 0.073 -1.962 -5.026 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.173 -3.257 -7.367 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.387 -0.655 -7.251 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.224 -1.429 -8.699 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.941 -0.311 -6.430 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.678 0.457 -7.983 1.00 0.00 H new ATOM 453 N SER A 31 1.209 -4.001 -8.178 1.00 0.00 N ATOM 454 CA SER A 31 2.432 -4.732 -8.463 1.00 0.00 C ATOM 455 C SER A 31 3.590 -3.786 -8.837 1.00 0.00 C ATOM 456 O SER A 31 3.366 -2.863 -9.664 1.00 0.00 O ATOM 457 CB SER A 31 2.259 -5.720 -9.641 1.00 0.00 C ATOM 458 OG SER A 31 1.218 -6.650 -9.371 1.00 0.00 O ATOM 459 OXT SER A 31 4.714 -4.001 -8.312 1.00 0.00 O ATOM 0 H SER A 31 0.505 -4.110 -8.908 1.00 0.00 H new ATOM 0 HA SER A 31 2.662 -5.275 -7.546 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.033 -5.169 -10.554 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.194 -6.254 -9.814 1.00 0.00 H new ATOM 0 HG SER A 31 1.124 -7.264 -10.129 1.00 0.00 H new TER 465 SER A 31