USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 8 CYS SG : rot -170:sc= -19.7! USER MOD Set 1.2: A 27 CYS SG : rot -147:sc= -19.2! USER MOD Single : A 1 PHE N :NH3+ 133:sc= 0.0642 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.522 K(o=-0.52,f=-0.018) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.868 K(o=-0.87,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.840 0.437 -2.096 1.00 71.01 N ATOM 2 CA PHE A 1 3.588 -0.150 -2.559 1.00 14.25 C ATOM 3 C PHE A 1 3.707 -1.667 -2.674 1.00 4.35 C ATOM 4 O PHE A 1 4.769 -2.237 -2.423 1.00 43.14 O ATOM 5 CB PHE A 1 3.189 0.446 -3.911 1.00 24.44 C ATOM 6 CG PHE A 1 2.071 1.443 -3.820 1.00 55.50 C ATOM 7 CD1 PHE A 1 0.752 1.022 -3.756 1.00 41.25 C ATOM 8 CD2 PHE A 1 2.337 2.803 -3.799 1.00 2.00 C ATOM 9 CE1 PHE A 1 -0.280 1.938 -3.673 1.00 21.13 C ATOM 10 CE2 PHE A 1 1.309 3.723 -3.715 1.00 5.31 C ATOM 11 CZ PHE A 1 -0.001 3.290 -3.653 1.00 3.31 C ATOM 0 H1 PHE A 1 5.082 1.254 -2.692 1.00 71.01 H new ATOM 0 H2 PHE A 1 4.734 0.748 -1.109 1.00 71.01 H new ATOM 0 H3 PHE A 1 5.599 -0.272 -2.156 1.00 71.01 H new ATOM 0 HA PHE A 1 2.815 0.081 -1.826 1.00 14.25 H new ATOM 0 HB2 PHE A 1 4.059 0.927 -4.358 1.00 24.44 H new ATOM 0 HB3 PHE A 1 2.892 -0.361 -4.581 1.00 24.44 H new ATOM 0 HD1 PHE A 1 0.528 -0.034 -3.771 1.00 41.25 H new ATOM 0 HD2 PHE A 1 3.359 3.148 -3.849 1.00 2.00 H new ATOM 0 HE1 PHE A 1 -1.303 1.596 -3.624 1.00 21.13 H new ATOM 0 HE2 PHE A 1 1.530 4.780 -3.698 1.00 5.31 H new ATOM 0 HZ PHE A 1 -0.806 4.008 -3.589 1.00 3.31 H new ATOM 21 N SER A 2 2.610 -2.314 -3.053 1.00 43.12 N ATOM 22 CA SER A 2 2.590 -3.765 -3.197 1.00 40.23 C ATOM 23 C SER A 2 2.758 -4.168 -4.659 1.00 44.11 C ATOM 24 O SER A 2 2.224 -5.186 -5.100 1.00 51.33 O ATOM 25 CB SER A 2 1.281 -4.335 -2.647 1.00 4.12 C ATOM 26 OG SER A 2 1.297 -4.372 -1.230 1.00 41.33 O ATOM 0 H SER A 2 1.723 -1.857 -3.266 1.00 43.12 H new ATOM 0 HA SER A 2 3.424 -4.174 -2.627 1.00 40.23 H new ATOM 0 HB2 SER A 2 0.444 -3.727 -2.989 1.00 4.12 H new ATOM 0 HB3 SER A 2 1.125 -5.340 -3.039 1.00 4.12 H new ATOM 0 HG SER A 2 0.449 -4.738 -0.903 1.00 41.33 H new ATOM 32 N CYS A 3 3.505 -3.362 -5.406 1.00 44.12 N ATOM 33 CA CYS A 3 3.745 -3.632 -6.819 1.00 5.04 C ATOM 34 C CYS A 3 2.431 -3.848 -7.562 1.00 55.43 C ATOM 35 O CYS A 3 1.960 -4.977 -7.698 1.00 22.20 O ATOM 36 CB CYS A 3 4.642 -4.861 -6.979 1.00 63.01 C ATOM 37 SG CYS A 3 4.863 -5.400 -8.705 1.00 43.11 S ATOM 0 H CYS A 3 3.955 -2.516 -5.056 1.00 44.12 H new ATOM 0 HA CYS A 3 4.247 -2.765 -7.249 1.00 5.04 H new ATOM 0 HB2 CYS A 3 5.620 -4.642 -6.550 1.00 63.01 H new ATOM 0 HB3 CYS A 3 4.218 -5.684 -6.404 1.00 63.01 H new ATOM 42 N ASP A 4 1.843 -2.757 -8.042 1.00 0.01 N ATOM 43 CA ASP A 4 0.583 -2.826 -8.773 1.00 42.12 C ATOM 44 C ASP A 4 0.831 -2.896 -10.277 1.00 11.41 C ATOM 45 O ASP A 4 1.087 -1.878 -10.922 1.00 73.54 O ATOM 46 CB ASP A 4 -0.290 -1.614 -8.443 1.00 63.22 C ATOM 47 CG ASP A 4 -1.010 -1.763 -7.117 1.00 63.24 C ATOM 48 OD1 ASP A 4 -0.324 -1.899 -6.083 1.00 34.15 O ATOM 49 OD2 ASP A 4 -2.259 -1.745 -7.115 1.00 4.13 O ATOM 0 H ASP A 4 2.219 -1.815 -7.938 1.00 0.01 H new ATOM 0 HA ASP A 4 0.062 -3.733 -8.466 1.00 42.12 H new ATOM 0 HB2 ASP A 4 0.331 -0.719 -8.417 1.00 63.22 H new ATOM 0 HB3 ASP A 4 -1.023 -1.471 -9.237 1.00 63.22 H new ATOM 54 N HIS A 5 0.754 -4.102 -10.829 1.00 22.41 N ATOM 55 CA HIS A 5 0.971 -4.305 -12.257 1.00 54.01 C ATOM 56 C HIS A 5 -0.091 -3.577 -13.076 1.00 73.30 C ATOM 57 O HIS A 5 0.164 -3.150 -14.202 1.00 2.54 O ATOM 58 CB HIS A 5 0.955 -5.797 -12.590 1.00 75.12 C ATOM 59 CG HIS A 5 1.037 -6.084 -14.058 1.00 33.01 C ATOM 60 ND1 HIS A 5 0.362 -7.125 -14.660 1.00 54.43 N ATOM 61 CD2 HIS A 5 1.719 -5.458 -15.046 1.00 33.35 C ATOM 62 CE1 HIS A 5 0.626 -7.128 -15.955 1.00 2.44 C ATOM 63 NE2 HIS A 5 1.447 -6.126 -16.214 1.00 41.03 N ATOM 0 H HIS A 5 0.543 -4.954 -10.309 1.00 22.41 H new ATOM 0 HA HIS A 5 1.948 -3.894 -12.513 1.00 54.01 H new ATOM 0 HB2 HIS A 5 1.791 -6.282 -12.086 1.00 75.12 H new ATOM 0 HB3 HIS A 5 0.042 -6.240 -12.192 1.00 75.12 H new ATOM 0 HD2 HIS A 5 2.358 -4.594 -14.936 1.00 33.35 H new ATOM 0 HE1 HIS A 5 0.237 -7.830 -16.678 1.00 2.44 H new ATOM 0 HE2 HIS A 5 1.819 -5.887 -17.133 1.00 41.03 H new ATOM 71 N SER A 6 -1.283 -3.442 -12.503 1.00 52.55 N ATOM 72 CA SER A 6 -2.385 -2.770 -13.182 1.00 52.13 C ATOM 73 C SER A 6 -2.078 -1.289 -13.383 1.00 1.00 C ATOM 74 O SER A 6 -2.080 -0.790 -14.508 1.00 21.40 O ATOM 75 CB SER A 6 -3.679 -2.930 -12.381 1.00 42.14 C ATOM 76 OG SER A 6 -4.728 -3.419 -13.199 1.00 43.01 O ATOM 0 H SER A 6 -1.510 -3.789 -11.571 1.00 52.55 H new ATOM 0 HA SER A 6 -2.512 -3.233 -14.161 1.00 52.13 H new ATOM 0 HB2 SER A 6 -3.513 -3.614 -11.549 1.00 42.14 H new ATOM 0 HB3 SER A 6 -3.966 -1.970 -11.952 1.00 42.14 H new ATOM 0 HG SER A 6 -5.543 -3.514 -12.663 1.00 43.01 H new ATOM 82 N ALA A 7 -1.814 -0.592 -12.283 1.00 11.41 N ATOM 83 CA ALA A 7 -1.503 0.831 -12.337 1.00 2.43 C ATOM 84 C ALA A 7 -0.386 1.112 -13.336 1.00 61.44 C ATOM 85 O ALA A 7 -0.478 2.037 -14.143 1.00 14.40 O ATOM 86 CB ALA A 7 -1.117 1.340 -10.956 1.00 14.05 C ATOM 0 H ALA A 7 -1.809 -0.990 -11.344 1.00 11.41 H new ATOM 0 HA ALA A 7 -2.396 1.359 -12.671 1.00 2.43 H new ATOM 0 HB1 ALA A 7 -0.887 2.404 -11.011 1.00 14.05 H new ATOM 0 HB2 ALA A 7 -1.946 1.183 -10.266 1.00 14.05 H new ATOM 0 HB3 ALA A 7 -0.241 0.798 -10.600 1.00 14.05 H new ATOM 92 N CYS A 8 0.670 0.307 -13.278 1.00 32.22 N ATOM 93 CA CYS A 8 1.806 0.468 -14.177 1.00 10.30 C ATOM 94 C CYS A 8 1.412 0.145 -15.615 1.00 73.42 C ATOM 95 O CYS A 8 1.739 0.886 -16.541 1.00 50.12 O ATOM 96 CB CYS A 8 2.962 -0.433 -13.738 1.00 43.45 C ATOM 97 SG CYS A 8 3.707 0.037 -12.144 1.00 31.25 S ATOM 0 H CYS A 8 0.762 -0.464 -12.617 1.00 32.22 H new ATOM 0 HA CYS A 8 2.128 1.508 -14.133 1.00 10.30 H new ATOM 0 HB2 CYS A 8 2.603 -1.460 -13.670 1.00 43.45 H new ATOM 0 HB3 CYS A 8 3.734 -0.416 -14.507 1.00 43.45 H new ATOM 0 HG CYS A 8 4.801 -0.640 -11.960 1.00 31.25 H new ATOM 102 N ALA A 9 0.707 -0.968 -15.794 1.00 13.35 N ATOM 103 CA ALA A 9 0.266 -1.389 -17.118 1.00 13.35 C ATOM 104 C ALA A 9 -0.457 -0.257 -17.841 1.00 34.53 C ATOM 105 O ALA A 9 -0.168 0.037 -19.001 1.00 22.45 O ATOM 106 CB ALA A 9 -0.635 -2.610 -17.010 1.00 72.12 C ATOM 0 H ALA A 9 0.429 -1.594 -15.038 1.00 13.35 H new ATOM 0 HA ALA A 9 1.148 -1.653 -17.702 1.00 13.35 H new ATOM 0 HB1 ALA A 9 -0.957 -2.914 -18.006 1.00 72.12 H new ATOM 0 HB2 ALA A 9 -0.086 -3.427 -16.541 1.00 72.12 H new ATOM 0 HB3 ALA A 9 -1.508 -2.365 -16.405 1.00 72.12 H new ATOM 112 N VAL A 10 -1.400 0.374 -17.148 1.00 74.25 N ATOM 113 CA VAL A 10 -2.165 1.473 -17.725 1.00 10.41 C ATOM 114 C VAL A 10 -1.292 2.709 -17.916 1.00 73.43 C ATOM 115 O VAL A 10 -1.291 3.321 -18.984 1.00 72.03 O ATOM 116 CB VAL A 10 -3.371 1.842 -16.841 1.00 11.42 C ATOM 117 CG1 VAL A 10 -4.214 2.917 -17.509 1.00 54.34 C ATOM 118 CG2 VAL A 10 -4.207 0.608 -16.539 1.00 13.01 C ATOM 0 H VAL A 10 -1.652 0.143 -16.187 1.00 74.25 H new ATOM 0 HA VAL A 10 -2.526 1.133 -18.696 1.00 10.41 H new ATOM 0 HB VAL A 10 -2.999 2.241 -15.897 1.00 11.42 H new ATOM 0 HG11 VAL A 10 -5.061 3.165 -16.870 1.00 54.34 H new ATOM 0 HG12 VAL A 10 -3.607 3.808 -17.669 1.00 54.34 H new ATOM 0 HG13 VAL A 10 -4.579 2.550 -18.468 1.00 54.34 H new ATOM 0 HG21 VAL A 10 -5.055 0.887 -15.913 1.00 13.01 H new ATOM 0 HG22 VAL A 10 -4.571 0.178 -17.472 1.00 13.01 H new ATOM 0 HG23 VAL A 10 -3.595 -0.126 -16.015 1.00 13.01 H new ATOM 128 N ARG A 11 -0.550 3.069 -16.874 1.00 51.25 N ATOM 129 CA ARG A 11 0.327 4.232 -16.927 1.00 43.45 C ATOM 130 C ARG A 11 1.358 4.086 -18.043 1.00 72.42 C ATOM 131 O ARG A 11 1.917 5.074 -18.521 1.00 34.42 O ATOM 132 CB ARG A 11 1.037 4.424 -15.586 1.00 15.43 C ATOM 133 CG ARG A 11 1.844 5.709 -15.502 1.00 43.21 C ATOM 134 CD ARG A 11 1.816 6.295 -14.099 1.00 22.41 C ATOM 135 NE ARG A 11 0.721 7.245 -13.924 1.00 62.02 N ATOM 136 CZ ARG A 11 0.618 8.063 -12.883 1.00 55.40 C ATOM 137 NH1 ARG A 11 1.538 8.048 -11.929 1.00 21.30 N ATOM 138 NH2 ARG A 11 -0.408 8.900 -12.795 1.00 15.21 N ATOM 0 H ARG A 11 -0.539 2.572 -15.983 1.00 51.25 H new ATOM 0 HA ARG A 11 -0.287 5.108 -17.135 1.00 43.45 H new ATOM 0 HB2 ARG A 11 0.295 4.418 -14.788 1.00 15.43 H new ATOM 0 HB3 ARG A 11 1.700 3.577 -15.411 1.00 15.43 H new ATOM 0 HG2 ARG A 11 2.875 5.512 -15.794 1.00 43.21 H new ATOM 0 HG3 ARG A 11 1.446 6.437 -16.209 1.00 43.21 H new ATOM 0 HD2 ARG A 11 1.716 5.489 -13.372 1.00 22.41 H new ATOM 0 HD3 ARG A 11 2.764 6.793 -13.895 1.00 22.41 H new ATOM 0 HE ARG A 11 -0.004 7.282 -14.640 1.00 62.02 H new ATOM 0 HH11 ARG A 11 2.329 7.407 -11.993 1.00 21.30 H new ATOM 0 HH12 ARG A 11 1.455 8.678 -11.131 1.00 21.30 H new ATOM 0 HH21 ARG A 11 -1.118 8.915 -13.527 1.00 15.21 H new ATOM 0 HH22 ARG A 11 -0.487 9.528 -11.995 1.00 15.21 H new ATOM 152 N CYS A 12 1.605 2.846 -18.454 1.00 1.31 N ATOM 153 CA CYS A 12 2.569 2.569 -19.512 1.00 74.13 C ATOM 154 C CYS A 12 1.910 2.661 -20.886 1.00 13.14 C ATOM 155 O CYS A 12 2.407 3.346 -21.780 1.00 50.14 O ATOM 156 CB CYS A 12 3.182 1.180 -19.321 1.00 1.40 C ATOM 157 SG CYS A 12 4.457 1.103 -18.022 1.00 11.30 S ATOM 0 H CYS A 12 1.151 2.017 -18.070 1.00 1.31 H new ATOM 0 HA CYS A 12 3.358 3.319 -19.456 1.00 74.13 H new ATOM 0 HB2 CYS A 12 2.388 0.474 -19.078 1.00 1.40 H new ATOM 0 HB3 CYS A 12 3.620 0.855 -20.265 1.00 1.40 H new ATOM 162 N LEU A 13 0.788 1.967 -21.045 1.00 42.31 N ATOM 163 CA LEU A 13 0.060 1.970 -22.309 1.00 53.40 C ATOM 164 C LEU A 13 -0.433 3.373 -22.650 1.00 11.10 C ATOM 165 O LEU A 13 -0.634 3.704 -23.818 1.00 14.10 O ATOM 166 CB LEU A 13 -1.124 1.004 -22.240 1.00 51.24 C ATOM 167 CG LEU A 13 -2.471 1.619 -21.858 1.00 21.22 C ATOM 168 CD1 LEU A 13 -3.207 2.105 -23.097 1.00 0.25 C ATOM 169 CD2 LEU A 13 -3.318 0.613 -21.092 1.00 71.23 C ATOM 0 H LEU A 13 0.363 1.395 -20.315 1.00 42.31 H new ATOM 0 HA LEU A 13 0.742 1.644 -23.094 1.00 53.40 H new ATOM 0 HB2 LEU A 13 -1.230 0.521 -23.211 1.00 51.24 H new ATOM 0 HB3 LEU A 13 -0.887 0.221 -21.519 1.00 51.24 H new ATOM 0 HG LEU A 13 -2.287 2.477 -21.211 1.00 21.22 H new ATOM 0 HD11 LEU A 13 -4.163 2.539 -22.805 1.00 0.25 H new ATOM 0 HD12 LEU A 13 -2.606 2.859 -23.605 1.00 0.25 H new ATOM 0 HD13 LEU A 13 -3.380 1.265 -23.770 1.00 0.25 H new ATOM 0 HD21 LEU A 13 -4.273 1.067 -20.828 1.00 71.23 H new ATOM 0 HD22 LEU A 13 -3.493 -0.264 -21.715 1.00 71.23 H new ATOM 0 HD23 LEU A 13 -2.795 0.314 -20.184 1.00 71.23 H new ATOM 181 N ALA A 14 -0.623 4.194 -21.622 1.00 74.12 N ATOM 182 CA ALA A 14 -1.088 5.562 -21.813 1.00 52.12 C ATOM 183 C ALA A 14 0.062 6.483 -22.207 1.00 71.32 C ATOM 184 O ALA A 14 -0.151 7.530 -22.817 1.00 73.04 O ATOM 185 CB ALA A 14 -1.765 6.071 -20.549 1.00 42.00 C ATOM 0 H ALA A 14 -0.462 3.935 -20.649 1.00 74.12 H new ATOM 0 HA ALA A 14 -1.814 5.562 -22.626 1.00 52.12 H new ATOM 0 HB1 ALA A 14 -2.107 7.094 -20.706 1.00 42.00 H new ATOM 0 HB2 ALA A 14 -2.618 5.435 -20.312 1.00 42.00 H new ATOM 0 HB3 ALA A 14 -1.055 6.049 -19.722 1.00 42.00 H new ATOM 191 N GLN A 15 1.280 6.085 -21.854 1.00 12.03 N ATOM 192 CA GLN A 15 2.463 6.876 -22.170 1.00 0.31 C ATOM 193 C GLN A 15 3.088 6.419 -23.484 1.00 3.43 C ATOM 194 O GLN A 15 4.247 6.722 -23.769 1.00 51.34 O ATOM 195 CB GLN A 15 3.489 6.772 -21.040 1.00 12.51 C ATOM 196 CG GLN A 15 3.629 8.049 -20.226 1.00 34.31 C ATOM 197 CD GLN A 15 4.858 8.043 -19.339 1.00 13.34 C ATOM 198 OE1 GLN A 15 5.982 8.208 -19.814 1.00 74.21 O ATOM 199 NE2 GLN A 15 4.650 7.854 -18.041 1.00 24.13 N ATOM 0 H GLN A 15 1.473 5.220 -21.349 1.00 12.03 H new ATOM 0 HA GLN A 15 2.156 7.916 -22.277 1.00 0.31 H new ATOM 0 HB2 GLN A 15 3.204 5.957 -20.375 1.00 12.51 H new ATOM 0 HB3 GLN A 15 4.459 6.513 -21.464 1.00 12.51 H new ATOM 0 HG2 GLN A 15 3.677 8.903 -20.902 1.00 34.31 H new ATOM 0 HG3 GLN A 15 2.740 8.181 -19.609 1.00 34.31 H new ATOM 0 HE21 GLN A 15 3.701 7.721 -17.691 1.00 24.13 H new ATOM 0 HE22 GLN A 15 5.439 7.842 -17.395 1.00 24.13 H new ATOM 208 N ARG A 16 2.314 5.689 -24.279 1.00 61.13 N ATOM 209 CA ARG A 16 2.793 5.189 -25.562 1.00 71.24 C ATOM 210 C ARG A 16 3.952 4.216 -25.368 1.00 63.13 C ATOM 211 O ARG A 16 5.014 4.372 -25.971 1.00 41.04 O ATOM 212 CB ARG A 16 3.232 6.351 -26.455 1.00 23.01 C ATOM 213 CG ARG A 16 2.218 7.481 -26.527 1.00 22.11 C ATOM 214 CD ARG A 16 0.926 7.028 -27.189 1.00 42.52 C ATOM 215 NE ARG A 16 -0.185 6.976 -26.243 1.00 1.31 N ATOM 216 CZ ARG A 16 -1.460 6.906 -26.609 1.00 63.24 C ATOM 217 NH1 ARG A 16 -1.783 6.879 -27.895 1.00 62.20 N ATOM 218 NH2 ARG A 16 -2.414 6.862 -25.689 1.00 35.40 N ATOM 0 H ARG A 16 1.352 5.430 -24.058 1.00 61.13 H new ATOM 0 HA ARG A 16 1.973 4.658 -26.046 1.00 71.24 H new ATOM 0 HB2 ARG A 16 4.178 6.746 -26.084 1.00 23.01 H new ATOM 0 HB3 ARG A 16 3.416 5.975 -27.461 1.00 23.01 H new ATOM 0 HG2 ARG A 16 2.005 7.845 -25.522 1.00 22.11 H new ATOM 0 HG3 ARG A 16 2.641 8.316 -27.085 1.00 22.11 H new ATOM 0 HD2 ARG A 16 0.678 7.709 -28.003 1.00 42.52 H new ATOM 0 HD3 ARG A 16 1.072 6.043 -27.632 1.00 42.52 H new ATOM 0 HE ARG A 16 0.030 6.994 -25.246 1.00 1.31 H new ATOM 0 HH11 ARG A 16 -1.052 6.912 -28.605 1.00 62.20 H new ATOM 0 HH12 ARG A 16 -2.763 6.825 -28.174 1.00 62.20 H new ATOM 0 HH21 ARG A 16 -2.169 6.882 -24.699 1.00 35.40 H new ATOM 0 HH22 ARG A 16 -3.393 6.808 -25.971 1.00 35.40 H new ATOM 232 N ARG A 17 3.741 3.213 -24.523 1.00 31.24 N ATOM 233 CA ARG A 17 4.769 2.216 -24.248 1.00 35.23 C ATOM 234 C ARG A 17 4.195 0.805 -24.340 1.00 24.41 C ATOM 235 O ARG A 17 4.813 -0.159 -23.887 1.00 23.20 O ATOM 236 CB ARG A 17 5.372 2.443 -22.860 1.00 53.24 C ATOM 237 CG ARG A 17 5.735 3.893 -22.584 1.00 40.04 C ATOM 238 CD ARG A 17 6.879 4.359 -23.471 1.00 41.12 C ATOM 239 NE ARG A 17 8.174 3.886 -22.988 1.00 53.31 N ATOM 240 CZ ARG A 17 8.764 4.352 -21.893 1.00 30.42 C ATOM 241 NH1 ARG A 17 8.178 5.297 -21.171 1.00 23.12 N ATOM 242 NH2 ARG A 17 9.942 3.871 -21.518 1.00 24.25 N ATOM 0 H ARG A 17 2.867 3.069 -24.017 1.00 31.24 H new ATOM 0 HA ARG A 17 5.552 2.322 -24.998 1.00 35.23 H new ATOM 0 HB2 ARG A 17 4.662 2.105 -22.105 1.00 53.24 H new ATOM 0 HB3 ARG A 17 6.265 1.827 -22.756 1.00 53.24 H new ATOM 0 HG2 ARG A 17 4.863 4.526 -22.750 1.00 40.04 H new ATOM 0 HG3 ARG A 17 6.016 4.006 -21.537 1.00 40.04 H new ATOM 0 HD2 ARG A 17 6.718 4.001 -24.488 1.00 41.12 H new ATOM 0 HD3 ARG A 17 6.884 5.448 -23.514 1.00 41.12 H new ATOM 0 HE ARG A 17 8.651 3.158 -23.520 1.00 53.31 H new ATOM 0 HH11 ARG A 17 7.272 5.668 -21.456 1.00 23.12 H new ATOM 0 HH12 ARG A 17 8.634 5.653 -20.331 1.00 23.12 H new ATOM 0 HH21 ARG A 17 10.395 3.143 -22.071 1.00 24.25 H new ATOM 0 HH22 ARG A 17 10.395 4.229 -20.677 1.00 24.25 H new ATOM 256 N LYS A 18 3.010 0.690 -24.929 1.00 11.40 N ATOM 257 CA LYS A 18 2.352 -0.602 -25.082 1.00 44.10 C ATOM 258 C LYS A 18 2.282 -1.338 -23.748 1.00 13.22 C ATOM 259 O LYS A 18 2.293 -2.567 -23.705 1.00 25.25 O ATOM 260 CB LYS A 18 3.097 -1.458 -26.110 1.00 13.54 C ATOM 261 CG LYS A 18 2.920 -0.980 -27.541 1.00 21.33 C ATOM 262 CD LYS A 18 3.007 -2.133 -28.527 1.00 54.44 C ATOM 263 CE LYS A 18 4.419 -2.299 -29.068 1.00 14.31 C ATOM 264 NZ LYS A 18 5.211 -3.268 -28.262 1.00 32.15 N ATOM 0 H LYS A 18 2.485 1.477 -25.309 1.00 11.40 H new ATOM 0 HA LYS A 18 1.335 -0.425 -25.433 1.00 44.10 H new ATOM 0 HB2 LYS A 18 4.159 -1.462 -25.866 1.00 13.54 H new ATOM 0 HB3 LYS A 18 2.748 -2.488 -26.034 1.00 13.54 H new ATOM 0 HG2 LYS A 18 1.955 -0.484 -27.643 1.00 21.33 H new ATOM 0 HG3 LYS A 18 3.685 -0.240 -27.776 1.00 21.33 H new ATOM 0 HD2 LYS A 18 2.693 -3.055 -28.038 1.00 54.44 H new ATOM 0 HD3 LYS A 18 2.318 -1.959 -29.353 1.00 54.44 H new ATOM 0 HE2 LYS A 18 4.374 -2.639 -30.103 1.00 14.31 H new ATOM 0 HE3 LYS A 18 4.923 -1.332 -29.071 1.00 14.31 H new ATOM 0 HZ1 LYS A 18 6.167 -3.353 -28.663 1.00 32.15 H new ATOM 0 HZ2 LYS A 18 5.276 -2.932 -27.280 1.00 32.15 H new ATOM 0 HZ3 LYS A 18 4.744 -4.197 -28.279 1.00 32.15 H new ATOM 278 N GLY A 19 2.207 -0.576 -22.660 1.00 73.52 N ATOM 279 CA GLY A 19 2.134 -1.174 -21.340 1.00 33.32 C ATOM 280 C GLY A 19 3.497 -1.567 -20.805 1.00 74.00 C ATOM 281 O GLY A 19 4.519 -1.297 -21.434 1.00 21.34 O ATOM 0 H GLY A 19 2.196 0.444 -22.670 1.00 73.52 H new ATOM 0 HA2 GLY A 19 1.666 -0.471 -20.651 1.00 33.32 H new ATOM 0 HA3 GLY A 19 1.494 -2.056 -21.379 1.00 33.32 H new ATOM 285 N GLY A 20 3.512 -2.205 -19.639 1.00 33.43 N ATOM 286 CA GLY A 20 4.765 -2.624 -19.038 1.00 52.32 C ATOM 287 C GLY A 20 4.589 -3.781 -18.076 1.00 34.52 C ATOM 288 O GLY A 20 3.674 -4.592 -18.228 1.00 3.11 O ATOM 0 H GLY A 20 2.679 -2.439 -19.100 1.00 33.43 H new ATOM 0 HA2 GLY A 20 5.463 -2.912 -19.824 1.00 52.32 H new ATOM 0 HA3 GLY A 20 5.211 -1.781 -18.510 1.00 52.32 H new ATOM 292 N LYS A 21 5.467 -3.862 -17.082 1.00 50.31 N ATOM 293 CA LYS A 21 5.406 -4.929 -16.090 1.00 52.24 C ATOM 294 C LYS A 21 6.157 -4.537 -14.822 1.00 44.22 C ATOM 295 O LYS A 21 6.939 -3.585 -14.821 1.00 22.53 O ATOM 296 CB LYS A 21 5.992 -6.221 -16.664 1.00 54.24 C ATOM 297 CG LYS A 21 7.400 -6.060 -17.210 1.00 21.23 C ATOM 298 CD LYS A 21 7.551 -6.723 -18.569 1.00 12.31 C ATOM 299 CE LYS A 21 8.819 -7.558 -18.644 1.00 64.40 C ATOM 300 NZ LYS A 21 10.002 -6.738 -19.026 1.00 22.14 N ATOM 0 H LYS A 21 6.230 -3.200 -16.942 1.00 50.31 H new ATOM 0 HA LYS A 21 4.359 -5.094 -15.835 1.00 52.24 H new ATOM 0 HB2 LYS A 21 5.998 -6.984 -15.886 1.00 54.24 H new ATOM 0 HB3 LYS A 21 5.342 -6.583 -17.460 1.00 54.24 H new ATOM 0 HG2 LYS A 21 7.640 -5.000 -17.293 1.00 21.23 H new ATOM 0 HG3 LYS A 21 8.114 -6.495 -16.511 1.00 21.23 H new ATOM 0 HD2 LYS A 21 6.685 -7.356 -18.764 1.00 12.31 H new ATOM 0 HD3 LYS A 21 7.570 -5.960 -19.347 1.00 12.31 H new ATOM 0 HE2 LYS A 21 9.001 -8.030 -17.678 1.00 64.40 H new ATOM 0 HE3 LYS A 21 8.683 -8.360 -19.370 1.00 64.40 H new ATOM 0 HZ1 LYS A 21 10.846 -7.344 -19.066 1.00 22.14 H new ATOM 0 HZ2 LYS A 21 9.840 -6.308 -19.959 1.00 22.14 H new ATOM 0 HZ3 LYS A 21 10.147 -5.988 -18.320 1.00 22.14 H new ATOM 314 N CYS A 22 5.917 -5.276 -13.745 1.00 32.42 N ATOM 315 CA CYS A 22 6.571 -5.007 -12.470 1.00 64.43 C ATOM 316 C CYS A 22 7.973 -5.609 -12.441 1.00 23.51 C ATOM 317 O CYS A 22 8.205 -6.698 -12.968 1.00 1.14 O ATOM 318 CB CYS A 22 5.739 -5.570 -11.317 1.00 14.13 C ATOM 319 SG CYS A 22 5.594 -4.449 -9.888 1.00 40.32 S ATOM 0 H CYS A 22 5.273 -6.067 -13.729 1.00 32.42 H new ATOM 0 HA CYS A 22 6.655 -3.926 -12.354 1.00 64.43 H new ATOM 0 HB2 CYS A 22 4.740 -5.804 -11.684 1.00 14.13 H new ATOM 0 HB3 CYS A 22 6.185 -6.508 -10.986 1.00 14.13 H new ATOM 324 N LYS A 23 8.906 -4.894 -11.821 1.00 55.21 N ATOM 325 CA LYS A 23 10.285 -5.356 -11.720 1.00 73.24 C ATOM 326 C LYS A 23 10.763 -5.329 -10.272 1.00 61.53 C ATOM 327 O LYS A 23 11.320 -4.334 -9.811 1.00 61.23 O ATOM 328 CB LYS A 23 11.200 -4.488 -12.587 1.00 72.21 C ATOM 329 CG LYS A 23 12.512 -5.162 -12.950 1.00 51.32 C ATOM 330 CD LYS A 23 13.706 -4.326 -12.520 1.00 54.41 C ATOM 331 CE LYS A 23 15.016 -5.059 -12.763 1.00 10.33 C ATOM 332 NZ LYS A 23 16.170 -4.351 -12.143 1.00 45.23 N ATOM 0 H LYS A 23 8.731 -3.991 -11.380 1.00 55.21 H new ATOM 0 HA LYS A 23 10.325 -6.385 -12.078 1.00 73.24 H new ATOM 0 HB2 LYS A 23 10.673 -4.221 -13.503 1.00 72.21 H new ATOM 0 HB3 LYS A 23 11.413 -3.558 -12.059 1.00 72.21 H new ATOM 0 HG2 LYS A 23 12.563 -6.142 -12.475 1.00 51.32 H new ATOM 0 HG3 LYS A 23 12.551 -5.328 -14.027 1.00 51.32 H new ATOM 0 HD2 LYS A 23 13.708 -3.384 -13.068 1.00 54.41 H new ATOM 0 HD3 LYS A 23 13.617 -4.079 -11.462 1.00 54.41 H new ATOM 0 HE2 LYS A 23 14.948 -6.068 -12.357 1.00 10.33 H new ATOM 0 HE3 LYS A 23 15.184 -5.157 -13.836 1.00 10.33 H new ATOM 0 HZ1 LYS A 23 17.044 -4.882 -12.331 1.00 45.23 H new ATOM 0 HZ2 LYS A 23 16.250 -3.397 -12.549 1.00 45.23 H new ATOM 0 HZ3 LYS A 23 16.022 -4.279 -11.116 1.00 45.23 H new ATOM 346 N ASN A 24 10.543 -6.430 -9.561 1.00 21.23 N ATOM 347 CA ASN A 24 10.953 -6.533 -8.165 1.00 10.31 C ATOM 348 C ASN A 24 10.430 -5.350 -7.356 1.00 55.30 C ATOM 349 O ASN A 24 11.134 -4.803 -6.509 1.00 5.10 O ATOM 350 CB ASN A 24 12.478 -6.599 -8.063 1.00 62.51 C ATOM 351 CG ASN A 24 13.056 -7.787 -8.809 1.00 11.03 C ATOM 352 OD1 ASN A 24 13.462 -8.778 -8.201 1.00 42.42 O ATOM 353 ND2 ASN A 24 13.095 -7.692 -10.133 1.00 1.03 N ATOM 0 H ASN A 24 10.083 -7.263 -9.928 1.00 21.23 H new ATOM 0 HA ASN A 24 10.528 -7.449 -7.754 1.00 10.31 H new ATOM 0 HB2 ASN A 24 12.906 -5.679 -8.462 1.00 62.51 H new ATOM 0 HB3 ASN A 24 12.767 -6.656 -7.014 1.00 62.51 H new ATOM 0 HD21 ASN A 24 13.473 -8.460 -10.688 1.00 1.03 H new ATOM 0 HD22 ASN A 24 12.747 -6.851 -10.594 1.00 1.03 H new ATOM 360 N GLY A 25 9.187 -4.960 -7.624 1.00 33.23 N ATOM 361 CA GLY A 25 8.589 -3.845 -6.912 1.00 63.24 C ATOM 362 C GLY A 25 8.522 -2.588 -7.757 1.00 34.22 C ATOM 363 O GLY A 25 7.653 -1.740 -7.551 1.00 71.34 O ATOM 0 H GLY A 25 8.584 -5.396 -8.321 1.00 33.23 H new ATOM 0 HA2 GLY A 25 7.583 -4.119 -6.593 1.00 63.24 H new ATOM 0 HA3 GLY A 25 9.166 -3.642 -6.010 1.00 63.24 H new ATOM 367 N ASP A 26 9.441 -2.466 -8.708 1.00 31.21 N ATOM 368 CA ASP A 26 9.483 -1.303 -9.586 1.00 54.14 C ATOM 369 C ASP A 26 8.488 -1.452 -10.734 1.00 23.53 C ATOM 370 O ASP A 26 7.802 -2.469 -10.846 1.00 50.31 O ATOM 371 CB ASP A 26 10.894 -1.106 -10.141 1.00 23.30 C ATOM 372 CG ASP A 26 11.866 -0.611 -9.088 1.00 62.20 C ATOM 373 OD1 ASP A 26 11.411 0.014 -8.107 1.00 61.11 O ATOM 374 OD2 ASP A 26 13.082 -0.849 -9.244 1.00 72.54 O ATOM 0 H ASP A 26 10.167 -3.159 -8.891 1.00 31.21 H new ATOM 0 HA ASP A 26 9.206 -0.427 -9.000 1.00 54.14 H new ATOM 0 HB2 ASP A 26 11.255 -2.049 -10.550 1.00 23.30 H new ATOM 0 HB3 ASP A 26 10.861 -0.393 -10.965 1.00 23.30 H new ATOM 379 N CYS A 27 8.415 -0.433 -11.583 1.00 30.10 N ATOM 380 CA CYS A 27 7.504 -0.449 -12.721 1.00 31.30 C ATOM 381 C CYS A 27 8.239 -0.096 -14.011 1.00 14.31 C ATOM 382 O CYS A 27 8.632 1.052 -14.220 1.00 15.11 O ATOM 383 CB CYS A 27 6.352 0.531 -12.492 1.00 74.24 C ATOM 384 SG CYS A 27 4.852 -0.234 -11.797 1.00 32.33 S ATOM 0 H CYS A 27 8.976 0.415 -11.504 1.00 30.10 H new ATOM 0 HA CYS A 27 7.101 -1.457 -12.818 1.00 31.30 H new ATOM 0 HB2 CYS A 27 6.689 1.320 -11.820 1.00 74.24 H new ATOM 0 HB3 CYS A 27 6.099 1.006 -13.440 1.00 74.24 H new ATOM 0 HG CYS A 27 3.801 0.384 -12.248 1.00 32.33 H new ATOM 389 N VAL A 28 8.420 -1.091 -14.874 1.00 3.43 N ATOM 390 CA VAL A 28 9.106 -0.885 -16.144 1.00 21.32 C ATOM 391 C VAL A 28 8.118 -0.865 -17.305 1.00 1.33 C ATOM 392 O VAL A 28 7.194 -1.676 -17.362 1.00 71.44 O ATOM 393 CB VAL A 28 10.157 -1.982 -16.398 1.00 21.21 C ATOM 394 CG1 VAL A 28 10.950 -1.680 -17.661 1.00 34.53 C ATOM 395 CG2 VAL A 28 11.082 -2.121 -15.198 1.00 62.24 C ATOM 0 H VAL A 28 8.101 -2.047 -14.717 1.00 3.43 H new ATOM 0 HA VAL A 28 9.607 0.081 -16.080 1.00 21.32 H new ATOM 0 HB VAL A 28 9.640 -2.931 -16.541 1.00 21.21 H new ATOM 0 HG11 VAL A 28 11.688 -2.466 -17.824 1.00 34.53 H new ATOM 0 HG12 VAL A 28 10.273 -1.635 -18.514 1.00 34.53 H new ATOM 0 HG13 VAL A 28 11.459 -0.722 -17.551 1.00 34.53 H new ATOM 0 HG21 VAL A 28 11.818 -2.900 -15.395 1.00 62.24 H new ATOM 0 HG22 VAL A 28 11.593 -1.175 -15.021 1.00 62.24 H new ATOM 0 HG23 VAL A 28 10.498 -2.388 -14.317 1.00 62.24 H new ATOM 405 N CYS A 29 8.319 0.068 -18.229 1.00 43.42 N ATOM 406 CA CYS A 29 7.447 0.196 -19.390 1.00 51.01 C ATOM 407 C CYS A 29 8.134 -0.330 -20.647 1.00 52.33 C ATOM 408 O CYS A 29 9.204 0.145 -21.027 1.00 4.23 O ATOM 409 CB CYS A 29 7.041 1.657 -19.591 1.00 12.42 C ATOM 410 SG CYS A 29 5.779 2.247 -18.416 1.00 62.41 S ATOM 0 H CYS A 29 9.079 0.747 -18.196 1.00 43.42 H new ATOM 0 HA CYS A 29 6.553 -0.401 -19.209 1.00 51.01 H new ATOM 0 HB2 CYS A 29 7.927 2.285 -19.501 1.00 12.42 H new ATOM 0 HB3 CYS A 29 6.664 1.782 -20.606 1.00 12.42 H new ATOM 415 N ARG A 30 7.510 -1.312 -21.289 1.00 21.44 N ATOM 416 CA ARG A 30 8.061 -1.903 -22.502 1.00 62.41 C ATOM 417 C ARG A 30 7.016 -1.937 -23.614 1.00 3.24 C ATOM 418 O ARG A 30 7.139 -2.700 -24.572 1.00 23.03 O ATOM 419 CB ARG A 30 8.567 -3.319 -22.221 1.00 25.32 C ATOM 420 CG ARG A 30 10.040 -3.377 -21.847 1.00 14.33 C ATOM 421 CD ARG A 30 10.861 -4.072 -22.921 1.00 73.13 C ATOM 422 NE ARG A 30 11.399 -3.127 -23.896 1.00 60.10 N ATOM 423 CZ ARG A 30 12.321 -3.447 -24.798 1.00 14.41 C ATOM 424 NH1 ARG A 30 12.803 -4.680 -24.849 1.00 23.41 N ATOM 425 NH2 ARG A 30 12.761 -2.531 -25.651 1.00 53.05 N ATOM 0 H ARG A 30 6.622 -1.715 -20.989 1.00 21.44 H new ATOM 0 HA ARG A 30 8.896 -1.284 -22.830 1.00 62.41 H new ATOM 0 HB2 ARG A 30 7.978 -3.752 -21.412 1.00 25.32 H new ATOM 0 HB3 ARG A 30 8.400 -3.937 -23.103 1.00 25.32 H new ATOM 0 HG2 ARG A 30 10.418 -2.366 -21.696 1.00 14.33 H new ATOM 0 HG3 ARG A 30 10.156 -3.905 -20.901 1.00 14.33 H new ATOM 0 HD2 ARG A 30 11.681 -4.617 -22.454 1.00 73.13 H new ATOM 0 HD3 ARG A 30 10.240 -4.807 -23.433 1.00 73.13 H new ATOM 0 HE ARG A 30 11.048 -2.169 -23.884 1.00 60.10 H new ATOM 0 HH11 ARG A 30 12.466 -5.387 -24.195 1.00 23.41 H new ATOM 0 HH12 ARG A 30 13.511 -4.923 -25.542 1.00 23.41 H new ATOM 0 HH21 ARG A 30 12.392 -1.581 -25.615 1.00 53.05 H new ATOM 0 HH22 ARG A 30 13.469 -2.777 -26.343 1.00 53.05 H new TER 439 ARG A 30