USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 CYS SG : rot 127:sc= 1.7 USER MOD Set 1.2: A 30 CYS SG : rot -63:sc= -3.5 USER MOD Single : A 4 GLN : amide:sc= -0.0446 X(o=-0.045,f=-0.027) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.456 USER MOD Single : A 11 THR OG1 : rot 96:sc= 0.81 USER MOD Single : A 13 HIS : no HD1:sc= -0.0109 K(o=-0.011,f=-5.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.526 X(o=-0.53,f=-0.37) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 5.366 2.714 -0.836 1.00 10.00 N ATOM 31 CA ALA A 3 6.553 2.689 -0.007 1.00 10.00 C ATOM 32 C ALA A 3 7.615 1.759 -0.567 1.00 10.00 C ATOM 33 O ALA A 3 8.752 2.174 -0.704 1.00 10.00 O ATOM 34 CB ALA A 3 6.192 2.240 1.407 1.00 10.00 C ATOM 0 HA ALA A 3 6.959 3.700 0.010 1.00 10.00 H new ATOM 0 HB1 ALA A 3 7.090 2.224 2.024 1.00 10.00 H new ATOM 0 HB2 ALA A 3 5.470 2.934 1.836 1.00 10.00 H new ATOM 0 HB3 ALA A 3 5.758 1.241 1.372 1.00 10.00 H new ATOM 40 N GLN A 4 7.241 0.526 -0.931 1.00 10.00 N ATOM 41 CA GLN A 4 8.143 -0.418 -1.595 1.00 10.00 C ATOM 42 C GLN A 4 8.964 0.215 -2.730 1.00 10.00 C ATOM 43 O GLN A 4 10.114 -0.143 -2.946 1.00 10.00 O ATOM 44 CB GLN A 4 7.334 -1.610 -2.140 1.00 10.00 C ATOM 45 CG GLN A 4 7.285 -2.761 -1.131 1.00 10.00 C ATOM 46 CD GLN A 4 8.614 -3.505 -1.074 1.00 10.00 C ATOM 47 OE1 GLN A 4 8.951 -4.302 -1.930 1.00 10.00 O ATOM 48 NE2 GLN A 4 9.400 -3.252 -0.052 1.00 10.00 N ATOM 0 H GLN A 4 6.304 0.156 -0.773 1.00 10.00 H new ATOM 0 HA GLN A 4 8.858 -0.751 -0.842 1.00 10.00 H new ATOM 0 HB2 GLN A 4 6.320 -1.286 -2.374 1.00 10.00 H new ATOM 0 HB3 GLN A 4 7.780 -1.959 -3.071 1.00 10.00 H new ATOM 0 HG2 GLN A 4 7.042 -2.371 -0.143 1.00 10.00 H new ATOM 0 HG3 GLN A 4 6.489 -3.454 -1.405 1.00 10.00 H new ATOM 0 HE21 GLN A 4 9.110 -2.583 0.661 1.00 10.00 H new ATOM 0 HE22 GLN A 4 10.300 -3.725 0.028 1.00 10.00 H new ATOM 57 N PHE A 5 8.380 1.189 -3.424 1.00 10.00 N ATOM 58 CA PHE A 5 9.017 1.989 -4.464 1.00 10.00 C ATOM 59 C PHE A 5 9.678 3.228 -3.860 1.00 10.00 C ATOM 60 O PHE A 5 10.788 3.550 -4.239 1.00 10.00 O ATOM 61 CB PHE A 5 7.909 2.470 -5.380 1.00 10.00 C ATOM 62 CG PHE A 5 8.442 3.050 -6.644 1.00 10.00 C ATOM 63 CD1 PHE A 5 8.853 4.396 -6.697 1.00 10.00 C ATOM 64 CD2 PHE A 5 8.517 2.226 -7.768 1.00 10.00 C ATOM 65 CE1 PHE A 5 9.342 4.915 -7.903 1.00 10.00 C ATOM 66 CE2 PHE A 5 8.979 2.764 -8.972 1.00 10.00 C ATOM 67 CZ PHE A 5 9.423 4.093 -9.036 1.00 10.00 C ATOM 0 H PHE A 5 7.407 1.453 -3.269 1.00 10.00 H new ATOM 0 HA PHE A 5 9.771 1.395 -4.981 1.00 10.00 H new ATOM 0 HB2 PHE A 5 7.246 1.638 -5.615 1.00 10.00 H new ATOM 0 HB3 PHE A 5 7.310 3.219 -4.862 1.00 10.00 H new ATOM 0 HD1 PHE A 5 8.792 5.021 -5.818 1.00 10.00 H new ATOM 0 HD2 PHE A 5 8.223 1.189 -7.708 1.00 10.00 H new ATOM 0 HE1 PHE A 5 9.656 5.947 -7.960 1.00 10.00 H new ATOM 0 HE2 PHE A 5 8.994 2.151 -9.861 1.00 10.00 H new ATOM 0 HZ PHE A 5 9.827 4.483 -9.958 1.00 10.00 H new ATOM 77 N LYS A 6 9.045 3.936 -2.910 1.00 10.00 N ATOM 78 CA LYS A 6 9.636 5.097 -2.234 1.00 10.00 C ATOM 79 C LYS A 6 10.956 4.744 -1.567 1.00 10.00 C ATOM 80 O LYS A 6 11.841 5.579 -1.532 1.00 10.00 O ATOM 81 CB LYS A 6 8.652 5.702 -1.215 1.00 10.00 C ATOM 82 CG LYS A 6 8.840 7.224 -1.127 1.00 10.00 C ATOM 83 CD LYS A 6 8.096 7.920 -2.276 1.00 10.00 C ATOM 84 CE LYS A 6 8.382 9.423 -2.268 1.00 10.00 C ATOM 85 NZ LYS A 6 7.340 10.157 -3.025 1.00 10.00 N ATOM 0 H LYS A 6 8.102 3.715 -2.589 1.00 10.00 H new ATOM 0 HA LYS A 6 9.843 5.848 -2.996 1.00 10.00 H new ATOM 0 HB2 LYS A 6 7.628 5.472 -1.508 1.00 10.00 H new ATOM 0 HB3 LYS A 6 8.811 5.252 -0.235 1.00 10.00 H new ATOM 0 HG2 LYS A 6 8.467 7.589 -0.170 1.00 10.00 H new ATOM 0 HG3 LYS A 6 9.901 7.469 -1.170 1.00 10.00 H new ATOM 0 HD2 LYS A 6 8.404 7.490 -3.229 1.00 10.00 H new ATOM 0 HD3 LYS A 6 7.024 7.747 -2.180 1.00 10.00 H new ATOM 0 HE2 LYS A 6 8.417 9.786 -1.241 1.00 10.00 H new ATOM 0 HE3 LYS A 6 9.361 9.615 -2.707 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 7.551 11.175 -3.008 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 7.326 9.822 -4.010 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 6.411 9.989 -2.589 1.00 10.00 H new ATOM 99 N GLU A 7 11.109 3.500 -1.135 1.00 10.00 N ATOM 100 CA GLU A 7 12.347 2.979 -0.592 1.00 10.00 C ATOM 101 C GLU A 7 13.327 2.644 -1.692 1.00 10.00 C ATOM 102 O GLU A 7 14.509 2.866 -1.525 1.00 10.00 O ATOM 103 CB GLU A 7 12.079 1.729 0.253 1.00 10.00 C ATOM 104 CG GLU A 7 11.762 2.121 1.701 1.00 10.00 C ATOM 105 CD GLU A 7 13.017 2.047 2.582 1.00 10.00 C ATOM 106 OE1 GLU A 7 14.069 2.557 2.133 1.00 10.00 O ATOM 107 OE2 GLU A 7 12.908 1.437 3.669 1.00 10.00 O ATOM 0 H GLU A 7 10.356 2.812 -1.155 1.00 10.00 H new ATOM 0 HA GLU A 7 12.782 3.754 0.039 1.00 10.00 H new ATOM 0 HB2 GLU A 7 11.245 1.168 -0.170 1.00 10.00 H new ATOM 0 HB3 GLU A 7 12.949 1.073 0.229 1.00 10.00 H new ATOM 0 HG2 GLU A 7 11.355 3.132 1.726 1.00 10.00 H new ATOM 0 HG3 GLU A 7 10.994 1.458 2.100 1.00 10.00 H new ATOM 114 N CYS A 8 12.867 2.172 -2.848 1.00 10.00 N ATOM 115 CA CYS A 8 13.757 1.925 -3.963 1.00 10.00 C ATOM 116 C CYS A 8 14.226 3.232 -4.549 1.00 10.00 C ATOM 117 O CYS A 8 15.391 3.356 -4.795 1.00 10.00 O ATOM 118 CB CYS A 8 13.044 1.116 -5.037 1.00 10.00 C ATOM 119 SG CYS A 8 14.123 -0.069 -5.882 1.00 10.00 S ATOM 0 H CYS A 8 11.887 1.956 -3.030 1.00 10.00 H new ATOM 0 HA CYS A 8 14.617 1.361 -3.602 1.00 10.00 H new ATOM 0 HB2 CYS A 8 12.211 0.578 -4.583 1.00 10.00 H new ATOM 0 HB3 CYS A 8 12.619 1.798 -5.773 1.00 10.00 H new ATOM 124 N TYR A 9 13.372 4.227 -4.732 1.00 10.00 N ATOM 125 CA TYR A 9 13.723 5.534 -5.257 1.00 10.00 C ATOM 126 C TYR A 9 14.705 6.254 -4.349 1.00 10.00 C ATOM 127 O TYR A 9 15.742 6.711 -4.816 1.00 10.00 O ATOM 128 CB TYR A 9 12.431 6.342 -5.350 1.00 10.00 C ATOM 129 CG TYR A 9 12.527 7.559 -6.229 1.00 10.00 C ATOM 130 CD1 TYR A 9 13.107 8.747 -5.750 1.00 10.00 C ATOM 131 CD2 TYR A 9 12.018 7.500 -7.533 1.00 10.00 C ATOM 132 CE1 TYR A 9 13.152 9.881 -6.578 1.00 10.00 C ATOM 133 CE2 TYR A 9 12.062 8.635 -8.348 1.00 10.00 C ATOM 134 CZ TYR A 9 12.631 9.825 -7.891 1.00 10.00 C ATOM 135 OH TYR A 9 12.644 10.882 -8.739 1.00 10.00 O ATOM 0 H TYR A 9 12.380 4.142 -4.510 1.00 10.00 H new ATOM 0 HA TYR A 9 14.201 5.423 -6.230 1.00 10.00 H new ATOM 0 HB2 TYR A 9 11.638 5.696 -5.728 1.00 10.00 H new ATOM 0 HB3 TYR A 9 12.138 6.654 -4.348 1.00 10.00 H new ATOM 0 HD1 TYR A 9 13.516 8.787 -4.751 1.00 10.00 H new ATOM 0 HD2 TYR A 9 11.593 6.580 -7.907 1.00 10.00 H new ATOM 0 HE1 TYR A 9 13.586 10.799 -6.210 1.00 10.00 H new ATOM 0 HE2 TYR A 9 11.650 8.591 -9.345 1.00 10.00 H new ATOM 0 HH TYR A 9 12.236 10.623 -9.591 1.00 10.00 H new ATOM 145 N ASP A 10 14.377 6.342 -3.056 1.00 10.00 N ATOM 146 CA ASP A 10 15.230 7.004 -2.069 1.00 10.00 C ATOM 147 C ASP A 10 16.583 6.299 -1.983 1.00 10.00 C ATOM 148 O ASP A 10 17.653 6.897 -2.143 1.00 10.00 O ATOM 149 CB ASP A 10 14.554 6.981 -0.684 1.00 10.00 C ATOM 150 CG ASP A 10 14.953 8.143 0.227 1.00 10.00 C ATOM 151 OD1 ASP A 10 15.512 9.136 -0.298 1.00 10.00 O ATOM 152 OD2 ASP A 10 14.645 8.050 1.434 1.00 10.00 O ATOM 0 H ASP A 10 13.516 5.957 -2.667 1.00 10.00 H new ATOM 0 HA ASP A 10 15.382 8.037 -2.381 1.00 10.00 H new ATOM 0 HB2 ASP A 10 13.473 6.995 -0.820 1.00 10.00 H new ATOM 0 HB3 ASP A 10 14.801 6.043 -0.187 1.00 10.00 H new ATOM 157 N THR A 11 16.526 4.981 -1.783 1.00 10.00 N ATOM 158 CA THR A 11 17.705 4.136 -1.643 1.00 10.00 C ATOM 159 C THR A 11 18.508 4.116 -2.926 1.00 10.00 C ATOM 160 O THR A 11 19.723 4.307 -2.901 1.00 10.00 O ATOM 161 CB THR A 11 17.311 2.720 -1.226 1.00 10.00 C ATOM 162 OG1 THR A 11 16.703 2.832 0.036 1.00 10.00 O ATOM 163 CG2 THR A 11 18.483 1.799 -0.953 1.00 10.00 C ATOM 0 H THR A 11 15.647 4.468 -1.713 1.00 10.00 H new ATOM 0 HA THR A 11 18.333 4.558 -0.858 1.00 10.00 H new ATOM 0 HB THR A 11 16.707 2.317 -2.039 1.00 10.00 H new ATOM 0 HG1 THR A 11 15.730 2.868 -0.072 1.00 10.00 H new ATOM 0 HG21 THR A 11 18.113 0.815 -0.663 1.00 10.00 H new ATOM 0 HG22 THR A 11 19.091 1.707 -1.853 1.00 10.00 H new ATOM 0 HG23 THR A 11 19.089 2.211 -0.146 1.00 10.00 H new ATOM 171 N CYS A 12 17.831 3.964 -4.061 1.00 10.00 N ATOM 172 CA CYS A 12 18.449 4.023 -5.371 1.00 10.00 C ATOM 173 C CYS A 12 19.161 5.352 -5.515 1.00 10.00 C ATOM 174 O CYS A 12 20.332 5.369 -5.865 1.00 10.00 O ATOM 175 CB CYS A 12 17.451 3.807 -6.512 1.00 10.00 C ATOM 176 SG CYS A 12 18.273 3.739 -8.122 1.00 10.00 S ATOM 0 H CYS A 12 16.826 3.795 -4.091 1.00 10.00 H new ATOM 0 HA CYS A 12 19.165 3.204 -5.446 1.00 10.00 H new ATOM 0 HB2 CYS A 12 16.903 2.880 -6.345 1.00 10.00 H new ATOM 0 HB3 CYS A 12 16.719 4.614 -6.512 1.00 10.00 H new ATOM 0 HG CYS A 12 17.928 2.648 -8.740 1.00 10.00 H new ATOM 181 N HIS A 13 18.514 6.466 -5.141 1.00 10.00 N ATOM 182 CA HIS A 13 19.113 7.793 -5.155 1.00 10.00 C ATOM 183 C HIS A 13 20.414 7.816 -4.387 1.00 10.00 C ATOM 184 O HIS A 13 21.336 8.474 -4.833 1.00 10.00 O ATOM 185 CB HIS A 13 18.166 8.846 -4.591 1.00 10.00 C ATOM 186 CG HIS A 13 18.354 10.196 -5.215 1.00 10.00 C ATOM 187 ND1 HIS A 13 18.828 11.301 -4.549 1.00 10.00 N ATOM 188 CD2 HIS A 13 18.042 10.553 -6.496 1.00 10.00 C ATOM 189 CE1 HIS A 13 18.808 12.330 -5.411 1.00 10.00 C ATOM 190 NE2 HIS A 13 18.348 11.894 -6.601 1.00 10.00 N ATOM 0 H HIS A 13 17.547 6.462 -4.817 1.00 10.00 H new ATOM 0 HA HIS A 13 19.315 8.034 -6.199 1.00 10.00 H new ATOM 0 HB2 HIS A 13 17.137 8.521 -4.744 1.00 10.00 H new ATOM 0 HB3 HIS A 13 18.318 8.925 -3.515 1.00 10.00 H new ATOM 0 HD2 HIS A 13 17.638 9.916 -7.269 1.00 10.00 H new ATOM 0 HE1 HIS A 13 19.111 13.342 -5.188 1.00 10.00 H new ATOM 0 HE2 HIS A 13 18.243 12.463 -7.441 1.00 10.00 H new ATOM 199 N LYS A 14 20.499 7.140 -3.244 1.00 10.00 N ATOM 200 CA LYS A 14 21.741 7.009 -2.481 1.00 10.00 C ATOM 201 C LYS A 14 22.883 6.493 -3.347 1.00 10.00 C ATOM 202 O LYS A 14 23.803 7.257 -3.619 1.00 10.00 O ATOM 203 CB LYS A 14 21.503 6.121 -1.257 1.00 10.00 C ATOM 204 CG LYS A 14 21.817 6.888 0.016 1.00 10.00 C ATOM 205 CD LYS A 14 21.228 6.143 1.216 1.00 10.00 C ATOM 206 CE LYS A 14 21.880 6.638 2.506 1.00 10.00 C ATOM 207 NZ LYS A 14 23.180 5.958 2.721 1.00 10.00 N ATOM 0 H LYS A 14 19.704 6.664 -2.817 1.00 10.00 H new ATOM 0 HA LYS A 14 22.044 7.997 -2.135 1.00 10.00 H new ATOM 0 HB2 LYS A 14 20.467 5.782 -1.240 1.00 10.00 H new ATOM 0 HB3 LYS A 14 22.129 5.230 -1.317 1.00 10.00 H new ATOM 0 HG2 LYS A 14 22.895 6.994 0.133 1.00 10.00 H new ATOM 0 HG3 LYS A 14 21.402 7.894 -0.041 1.00 10.00 H new ATOM 0 HD2 LYS A 14 20.150 6.300 1.259 1.00 10.00 H new ATOM 0 HD3 LYS A 14 21.390 5.071 1.105 1.00 10.00 H new ATOM 0 HE2 LYS A 14 22.030 7.716 2.455 1.00 10.00 H new ATOM 0 HE3 LYS A 14 21.219 6.448 3.351 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 23.612 6.304 3.602 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 23.028 4.932 2.791 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 23.814 6.160 1.922 1.00 10.00 H new ATOM 221 N GLU A 15 22.793 5.249 -3.813 1.00 10.00 N ATOM 222 CA GLU A 15 23.779 4.682 -4.747 1.00 10.00 C ATOM 223 C GLU A 15 23.815 5.437 -6.096 1.00 10.00 C ATOM 224 O GLU A 15 24.726 5.318 -6.908 1.00 10.00 O ATOM 225 CB GLU A 15 23.469 3.197 -4.978 1.00 10.00 C ATOM 226 CG GLU A 15 24.571 2.532 -5.822 1.00 10.00 C ATOM 227 CD GLU A 15 25.034 1.211 -5.204 1.00 10.00 C ATOM 228 OE1 GLU A 15 25.538 1.258 -4.054 1.00 10.00 O ATOM 229 OE2 GLU A 15 24.835 0.162 -5.857 1.00 10.00 O ATOM 0 H GLU A 15 22.043 4.606 -3.560 1.00 10.00 H new ATOM 0 HA GLU A 15 24.765 4.791 -4.296 1.00 10.00 H new ATOM 0 HB2 GLU A 15 23.381 2.686 -4.019 1.00 10.00 H new ATOM 0 HB3 GLU A 15 22.508 3.096 -5.482 1.00 10.00 H new ATOM 0 HG2 GLU A 15 24.199 2.352 -6.831 1.00 10.00 H new ATOM 0 HG3 GLU A 15 25.420 3.210 -5.912 1.00 10.00 H new ATOM 236 N CYS A 16 22.819 6.280 -6.352 1.00 10.00 N ATOM 237 CA CYS A 16 22.754 7.074 -7.550 1.00 10.00 C ATOM 238 C CYS A 16 23.626 8.303 -7.411 1.00 10.00 C ATOM 239 O CYS A 16 24.575 8.468 -8.154 1.00 10.00 O ATOM 240 CB CYS A 16 21.334 7.498 -7.877 1.00 10.00 C ATOM 241 SG CYS A 16 21.179 8.136 -9.560 1.00 10.00 S ATOM 0 H CYS A 16 22.032 6.424 -5.720 1.00 10.00 H new ATOM 0 HA CYS A 16 23.117 6.451 -8.368 1.00 10.00 H new ATOM 0 HB2 CYS A 16 20.665 6.647 -7.750 1.00 10.00 H new ATOM 0 HB3 CYS A 16 21.014 8.263 -7.170 1.00 10.00 H new ATOM 246 N SER A 17 23.298 9.213 -6.489 1.00 10.00 N ATOM 247 CA SER A 17 24.077 10.401 -6.172 1.00 10.00 C ATOM 248 C SER A 17 25.532 10.049 -5.898 1.00 10.00 C ATOM 249 O SER A 17 26.374 10.915 -6.099 1.00 10.00 O ATOM 250 CB SER A 17 23.550 11.100 -4.912 1.00 10.00 C ATOM 251 OG SER A 17 23.366 12.491 -5.102 1.00 10.00 O ATOM 0 H SER A 17 22.451 9.134 -5.926 1.00 10.00 H new ATOM 0 HA SER A 17 23.991 11.056 -7.039 1.00 10.00 H new ATOM 0 HB2 SER A 17 22.603 10.648 -4.619 1.00 10.00 H new ATOM 0 HB3 SER A 17 24.248 10.938 -4.091 1.00 10.00 H new ATOM 0 HG SER A 17 23.028 12.892 -4.274 1.00 10.00 H new ATOM 257 N ASP A 18 25.825 8.807 -5.478 1.00 10.00 N ATOM 258 CA ASP A 18 27.190 8.274 -5.361 1.00 10.00 C ATOM 259 C ASP A 18 27.988 8.473 -6.650 1.00 10.00 C ATOM 260 O ASP A 18 29.153 8.868 -6.622 1.00 10.00 O ATOM 261 CB ASP A 18 27.156 6.777 -5.013 1.00 10.00 C ATOM 262 CG ASP A 18 28.452 6.019 -5.357 1.00 10.00 C ATOM 263 OD1 ASP A 18 29.530 6.531 -4.990 1.00 10.00 O ATOM 264 OD2 ASP A 18 28.348 4.947 -5.990 1.00 10.00 O ATOM 0 H ASP A 18 25.107 8.135 -5.206 1.00 10.00 H new ATOM 0 HA ASP A 18 27.683 8.827 -4.561 1.00 10.00 H new ATOM 0 HB2 ASP A 18 26.957 6.668 -3.947 1.00 10.00 H new ATOM 0 HB3 ASP A 18 26.325 6.311 -5.542 1.00 10.00 H new ATOM 269 N LYS A 19 27.325 8.342 -7.809 1.00 10.00 N ATOM 270 CA LYS A 19 27.946 8.609 -9.095 1.00 10.00 C ATOM 271 C LYS A 19 28.481 10.035 -9.214 1.00 10.00 C ATOM 272 O LYS A 19 29.183 10.349 -10.176 1.00 10.00 O ATOM 273 CB LYS A 19 26.963 8.256 -10.218 1.00 10.00 C ATOM 274 CG LYS A 19 27.343 6.942 -10.909 1.00 10.00 C ATOM 275 CD LYS A 19 27.759 7.196 -12.361 1.00 10.00 C ATOM 276 CE LYS A 19 27.273 6.060 -13.258 1.00 10.00 C ATOM 277 NZ LYS A 19 27.176 6.522 -14.661 1.00 10.00 N ATOM 0 H LYS A 19 26.350 8.049 -7.871 1.00 10.00 H new ATOM 0 HA LYS A 19 28.826 7.972 -9.187 1.00 10.00 H new ATOM 0 HB2 LYS A 19 25.956 8.174 -9.808 1.00 10.00 H new ATOM 0 HB3 LYS A 19 26.944 9.061 -10.952 1.00 10.00 H new ATOM 0 HG2 LYS A 19 28.161 6.464 -10.369 1.00 10.00 H new ATOM 0 HG3 LYS A 19 26.498 6.254 -10.882 1.00 10.00 H new ATOM 0 HD2 LYS A 19 27.344 8.143 -12.705 1.00 10.00 H new ATOM 0 HD3 LYS A 19 28.844 7.281 -12.426 1.00 10.00 H new ATOM 0 HE2 LYS A 19 27.959 5.216 -13.192 1.00 10.00 H new ATOM 0 HE3 LYS A 19 26.300 5.707 -12.916 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 26.844 5.740 -15.262 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 26.504 7.313 -14.720 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 28.112 6.837 -14.988 1.00 10.00 H new ATOM 291 N GLY A 20 28.092 10.899 -8.277 1.00 10.00 N ATOM 292 CA GLY A 20 28.485 12.291 -8.196 1.00 10.00 C ATOM 293 C GLY A 20 27.648 13.128 -9.153 1.00 10.00 C ATOM 294 O GLY A 20 28.012 14.251 -9.487 1.00 10.00 O ATOM 0 H GLY A 20 27.464 10.626 -7.521 1.00 10.00 H new ATOM 0 HA2 GLY A 20 28.357 12.654 -7.176 1.00 10.00 H new ATOM 0 HA3 GLY A 20 29.542 12.393 -8.441 1.00 10.00 H new ATOM 298 N ASN A 21 26.533 12.568 -9.639 1.00 10.00 N ATOM 299 CA ASN A 21 25.622 13.269 -10.514 1.00 10.00 C ATOM 300 C ASN A 21 24.714 14.222 -9.731 1.00 10.00 C ATOM 301 O ASN A 21 24.714 14.277 -8.502 1.00 10.00 O ATOM 302 CB ASN A 21 24.811 12.254 -11.322 1.00 10.00 C ATOM 303 CG ASN A 21 25.322 12.127 -12.739 1.00 10.00 C ATOM 304 OD1 ASN A 21 25.579 13.087 -13.438 1.00 10.00 O ATOM 305 ND2 ASN A 21 25.394 10.916 -13.228 1.00 10.00 N ATOM 0 H ASN A 21 26.248 11.612 -9.428 1.00 10.00 H new ATOM 0 HA ASN A 21 26.199 13.886 -11.204 1.00 10.00 H new ATOM 0 HB2 ASN A 21 24.854 11.281 -10.832 1.00 10.00 H new ATOM 0 HB3 ASN A 21 23.764 12.556 -11.339 1.00 10.00 H new ATOM 0 HD21 ASN A 21 25.667 10.774 -14.200 1.00 10.00 H new ATOM 0 HD22 ASN A 21 25.177 10.114 -12.637 1.00 10.00 H new ATOM 312 N GLY A 22 23.856 14.927 -10.467 1.00 10.00 N ATOM 313 CA GLY A 22 22.859 15.788 -9.858 1.00 10.00 C ATOM 314 C GLY A 22 21.679 14.997 -9.323 1.00 10.00 C ATOM 315 O GLY A 22 21.290 13.979 -9.899 1.00 10.00 O ATOM 0 H GLY A 22 23.836 14.915 -11.487 1.00 10.00 H new ATOM 0 HA2 GLY A 22 23.315 16.354 -9.046 1.00 10.00 H new ATOM 0 HA3 GLY A 22 22.507 16.512 -10.593 1.00 10.00 H new ATOM 319 N PHE A 23 21.057 15.528 -8.269 1.00 10.00 N ATOM 320 CA PHE A 23 19.910 14.933 -7.608 1.00 10.00 C ATOM 321 C PHE A 23 18.785 14.724 -8.588 1.00 10.00 C ATOM 322 O PHE A 23 18.389 13.589 -8.763 1.00 10.00 O ATOM 323 CB PHE A 23 19.421 15.851 -6.492 1.00 10.00 C ATOM 324 CG PHE A 23 20.524 16.373 -5.609 1.00 10.00 C ATOM 325 CD1 PHE A 23 21.247 15.490 -4.790 1.00 10.00 C ATOM 326 CD2 PHE A 23 20.856 17.738 -5.654 1.00 10.00 C ATOM 327 CE1 PHE A 23 22.280 15.983 -3.979 1.00 10.00 C ATOM 328 CE2 PHE A 23 21.891 18.228 -4.844 1.00 10.00 C ATOM 329 CZ PHE A 23 22.598 17.352 -4.003 1.00 10.00 C ATOM 0 H PHE A 23 21.351 16.408 -7.845 1.00 10.00 H new ATOM 0 HA PHE A 23 20.215 13.971 -7.196 1.00 10.00 H new ATOM 0 HB2 PHE A 23 18.892 16.695 -6.934 1.00 10.00 H new ATOM 0 HB3 PHE A 23 18.701 15.310 -5.878 1.00 10.00 H new ATOM 0 HD1 PHE A 23 21.009 14.437 -4.785 1.00 10.00 H new ATOM 0 HD2 PHE A 23 20.317 18.406 -6.309 1.00 10.00 H new ATOM 0 HE1 PHE A 23 22.830 15.311 -3.337 1.00 10.00 H new ATOM 0 HE2 PHE A 23 22.144 19.278 -4.867 1.00 10.00 H new ATOM 0 HZ PHE A 23 23.389 17.732 -3.373 1.00 10.00 H new ATOM 339 N THR A 24 18.350 15.786 -9.266 1.00 10.00 N ATOM 340 CA THR A 24 17.266 15.754 -10.246 1.00 10.00 C ATOM 341 C THR A 24 17.464 14.626 -11.249 1.00 10.00 C ATOM 342 O THR A 24 16.626 13.746 -11.392 1.00 10.00 O ATOM 343 CB THR A 24 17.168 17.117 -10.955 1.00 10.00 C ATOM 344 OG1 THR A 24 16.102 17.847 -10.412 1.00 10.00 O ATOM 345 CG2 THR A 24 16.877 17.029 -12.455 1.00 10.00 C ATOM 0 H THR A 24 18.752 16.716 -9.145 1.00 10.00 H new ATOM 0 HA THR A 24 16.328 15.561 -9.725 1.00 10.00 H new ATOM 0 HB THR A 24 18.144 17.581 -10.810 1.00 10.00 H new ATOM 0 HG1 THR A 24 16.039 18.716 -10.861 1.00 10.00 H new ATOM 0 HG21 THR A 24 16.824 18.033 -12.875 1.00 10.00 H new ATOM 0 HG22 THR A 24 17.673 16.471 -12.948 1.00 10.00 H new ATOM 0 HG23 THR A 24 15.926 16.520 -12.612 1.00 10.00 H new ATOM 353 N PHE A 25 18.585 14.651 -11.970 1.00 10.00 N ATOM 354 CA PHE A 25 18.906 13.633 -12.948 1.00 10.00 C ATOM 355 C PHE A 25 18.845 12.261 -12.311 1.00 10.00 C ATOM 356 O PHE A 25 18.188 11.381 -12.847 1.00 10.00 O ATOM 357 CB PHE A 25 20.314 13.901 -13.462 1.00 10.00 C ATOM 358 CG PHE A 25 20.949 12.708 -14.142 1.00 10.00 C ATOM 359 CD1 PHE A 25 20.600 12.380 -15.462 1.00 10.00 C ATOM 360 CD2 PHE A 25 21.839 11.888 -13.429 1.00 10.00 C ATOM 361 CE1 PHE A 25 21.193 11.270 -16.089 1.00 10.00 C ATOM 362 CE2 PHE A 25 22.406 10.763 -14.047 1.00 10.00 C ATOM 363 CZ PHE A 25 22.110 10.471 -15.386 1.00 10.00 C ATOM 0 H PHE A 25 19.291 15.382 -11.886 1.00 10.00 H new ATOM 0 HA PHE A 25 18.189 13.662 -13.769 1.00 10.00 H new ATOM 0 HB2 PHE A 25 20.283 14.734 -14.164 1.00 10.00 H new ATOM 0 HB3 PHE A 25 20.943 14.210 -12.628 1.00 10.00 H new ATOM 0 HD1 PHE A 25 19.877 12.980 -15.995 1.00 10.00 H new ATOM 0 HD2 PHE A 25 22.087 12.123 -12.405 1.00 10.00 H new ATOM 0 HE1 PHE A 25 20.943 11.031 -17.112 1.00 10.00 H new ATOM 0 HE2 PHE A 25 23.072 10.121 -13.490 1.00 10.00 H new ATOM 0 HZ PHE A 25 22.586 9.634 -15.876 1.00 10.00 H new ATOM 373 N CYS A 26 19.502 12.103 -11.161 1.00 10.00 N ATOM 374 CA CYS A 26 19.459 10.878 -10.412 1.00 10.00 C ATOM 375 C CYS A 26 18.039 10.516 -10.025 1.00 10.00 C ATOM 376 O CYS A 26 17.738 9.347 -9.989 1.00 10.00 O ATOM 377 CB CYS A 26 20.345 10.976 -9.170 1.00 10.00 C ATOM 378 SG CYS A 26 21.871 10.052 -9.388 1.00 10.00 S ATOM 0 H CYS A 26 20.076 12.831 -10.735 1.00 10.00 H new ATOM 0 HA CYS A 26 19.843 10.084 -11.052 1.00 10.00 H new ATOM 0 HB2 CYS A 26 20.576 12.022 -8.966 1.00 10.00 H new ATOM 0 HB3 CYS A 26 19.805 10.593 -8.304 1.00 10.00 H new ATOM 383 N GLU A 27 17.177 11.487 -9.757 1.00 10.00 N ATOM 384 CA GLU A 27 15.777 11.320 -9.415 1.00 10.00 C ATOM 385 C GLU A 27 15.025 10.760 -10.598 1.00 10.00 C ATOM 386 O GLU A 27 14.587 9.621 -10.529 1.00 10.00 O ATOM 387 CB GLU A 27 15.158 12.659 -8.961 1.00 10.00 C ATOM 388 CG GLU A 27 14.783 12.634 -7.484 1.00 10.00 C ATOM 389 CD GLU A 27 15.225 13.902 -6.767 1.00 10.00 C ATOM 390 OE1 GLU A 27 14.758 14.993 -7.162 1.00 10.00 O ATOM 391 OE2 GLU A 27 16.107 13.775 -5.884 1.00 10.00 O ATOM 0 H GLU A 27 17.455 12.468 -9.774 1.00 10.00 H new ATOM 0 HA GLU A 27 15.702 10.619 -8.584 1.00 10.00 H new ATOM 0 HB2 GLU A 27 15.866 13.468 -9.143 1.00 10.00 H new ATOM 0 HB3 GLU A 27 14.271 12.871 -9.558 1.00 10.00 H new ATOM 0 HG2 GLU A 27 13.704 12.518 -7.385 1.00 10.00 H new ATOM 0 HG3 GLU A 27 15.242 11.768 -7.007 1.00 10.00 H new ATOM 398 N MET A 28 14.920 11.514 -11.693 1.00 10.00 N ATOM 399 CA MET A 28 14.245 11.062 -12.902 1.00 10.00 C ATOM 400 C MET A 28 14.789 9.719 -13.393 1.00 10.00 C ATOM 401 O MET A 28 14.087 8.941 -14.035 1.00 10.00 O ATOM 402 CB MET A 28 14.444 12.106 -14.009 1.00 10.00 C ATOM 403 CG MET A 28 13.190 12.943 -14.242 1.00 10.00 C ATOM 404 SD MET A 28 12.814 13.088 -16.009 1.00 10.00 S ATOM 405 CE MET A 28 11.189 12.289 -16.023 1.00 10.00 C ATOM 0 H MET A 28 15.303 12.457 -11.763 1.00 10.00 H new ATOM 0 HA MET A 28 13.188 10.936 -12.666 1.00 10.00 H new ATOM 0 HB2 MET A 28 15.273 12.762 -13.743 1.00 10.00 H new ATOM 0 HB3 MET A 28 14.721 11.603 -14.936 1.00 10.00 H new ATOM 0 HG2 MET A 28 12.345 12.488 -13.724 1.00 10.00 H new ATOM 0 HG3 MET A 28 13.329 13.936 -13.815 1.00 10.00 H new ATOM 0 HE1 MET A 28 10.795 12.284 -17.039 1.00 10.00 H new ATOM 0 HE2 MET A 28 11.285 11.263 -15.666 1.00 10.00 H new ATOM 0 HE3 MET A 28 10.508 12.838 -15.372 1.00 10.00 H new ATOM 415 N LYS A 29 16.074 9.460 -13.132 1.00 10.00 N ATOM 416 CA LYS A 29 16.714 8.210 -13.485 1.00 10.00 C ATOM 417 C LYS A 29 16.316 7.095 -12.553 1.00 10.00 C ATOM 418 O LYS A 29 15.725 6.161 -13.057 1.00 10.00 O ATOM 419 CB LYS A 29 18.221 8.362 -13.524 1.00 10.00 C ATOM 420 CG LYS A 29 18.832 7.330 -14.475 1.00 10.00 C ATOM 421 CD LYS A 29 19.391 8.028 -15.723 1.00 10.00 C ATOM 422 CE LYS A 29 18.328 8.148 -16.822 1.00 10.00 C ATOM 423 NZ LYS A 29 18.793 7.492 -18.065 1.00 10.00 N ATOM 0 H LYS A 29 16.695 10.122 -12.667 1.00 10.00 H new ATOM 0 HA LYS A 29 16.369 7.943 -14.484 1.00 10.00 H new ATOM 0 HB2 LYS A 29 18.484 9.368 -13.850 1.00 10.00 H new ATOM 0 HB3 LYS A 29 18.633 8.233 -12.523 1.00 10.00 H new ATOM 0 HG2 LYS A 29 19.627 6.783 -13.968 1.00 10.00 H new ATOM 0 HG3 LYS A 29 18.077 6.599 -14.765 1.00 10.00 H new ATOM 0 HD2 LYS A 29 19.753 9.021 -15.455 1.00 10.00 H new ATOM 0 HD3 LYS A 29 20.246 7.469 -16.102 1.00 10.00 H new ATOM 0 HE2 LYS A 29 17.397 7.690 -16.488 1.00 10.00 H new ATOM 0 HE3 LYS A 29 18.114 9.199 -17.016 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 18.062 7.582 -18.799 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 19.669 7.947 -18.391 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 18.975 6.485 -17.879 1.00 10.00 H new ATOM 437 N CYS A 30 16.627 7.204 -11.261 1.00 10.00 N ATOM 438 CA CYS A 30 16.208 6.286 -10.210 1.00 10.00 C ATOM 439 C CYS A 30 14.711 5.962 -10.315 1.00 10.00 C ATOM 440 O CYS A 30 14.278 4.878 -9.936 1.00 10.00 O ATOM 441 CB CYS A 30 16.465 6.919 -8.835 1.00 10.00 C ATOM 442 SG CYS A 30 18.159 6.942 -8.266 1.00 10.00 S ATOM 0 H CYS A 30 17.202 7.968 -10.907 1.00 10.00 H new ATOM 0 HA CYS A 30 16.783 5.367 -10.327 1.00 10.00 H new ATOM 0 HB2 CYS A 30 16.100 7.946 -8.860 1.00 10.00 H new ATOM 0 HB3 CYS A 30 15.865 6.386 -8.097 1.00 10.00 H new ATOM 0 HG CYS A 30 18.586 5.722 -8.126 1.00 10.00 H new ATOM 447 N ASP A 31 13.934 6.905 -10.859 1.00 10.00 N ATOM 448 CA ASP A 31 12.524 6.724 -11.151 1.00 10.00 C ATOM 449 C ASP A 31 12.320 5.581 -12.126 1.00 10.00 C ATOM 450 O ASP A 31 11.707 4.579 -11.800 1.00 10.00 O ATOM 451 CB ASP A 31 11.929 8.003 -11.767 1.00 10.00 C ATOM 452 CG ASP A 31 10.451 8.206 -11.439 1.00 10.00 C ATOM 453 OD1 ASP A 31 9.825 7.314 -10.826 1.00 10.00 O ATOM 454 OD2 ASP A 31 9.987 9.325 -11.751 1.00 10.00 O ATOM 0 H ASP A 31 14.283 7.830 -11.110 1.00 10.00 H new ATOM 0 HA ASP A 31 12.021 6.499 -10.211 1.00 10.00 H new ATOM 0 HB2 ASP A 31 12.494 8.865 -11.411 1.00 10.00 H new ATOM 0 HB3 ASP A 31 12.051 7.966 -12.850 1.00 10.00 H new ATOM 459 N THR A 32 12.877 5.727 -13.330 1.00 10.00 N ATOM 460 CA THR A 32 12.804 4.702 -14.360 1.00 10.00 C ATOM 461 C THR A 32 13.664 3.493 -14.017 1.00 10.00 C ATOM 462 O THR A 32 13.377 2.410 -14.516 1.00 10.00 O ATOM 463 CB THR A 32 13.179 5.314 -15.713 1.00 10.00 C ATOM 464 OG1 THR A 32 12.007 5.879 -16.266 1.00 10.00 O ATOM 465 CG2 THR A 32 13.674 4.316 -16.758 1.00 10.00 C ATOM 0 H THR A 32 13.390 6.562 -13.613 1.00 10.00 H new ATOM 0 HA THR A 32 11.780 4.333 -14.419 1.00 10.00 H new ATOM 0 HB THR A 32 13.986 6.017 -15.506 1.00 10.00 H new ATOM 0 HG1 THR A 32 12.216 6.281 -17.135 1.00 10.00 H new ATOM 0 HG21 THR A 32 13.914 4.844 -17.681 1.00 10.00 H new ATOM 0 HG22 THR A 32 14.566 3.812 -16.386 1.00 10.00 H new ATOM 0 HG23 THR A 32 12.896 3.579 -16.954 1.00 10.00 H new ATOM 473 N ASP A 33 14.706 3.668 -13.200 1.00 10.00 N ATOM 474 CA ASP A 33 15.594 2.610 -12.743 1.00 10.00 C ATOM 475 C ASP A 33 14.785 1.489 -12.095 1.00 10.00 C ATOM 476 O ASP A 33 14.581 0.426 -12.685 1.00 10.00 O ATOM 477 CB ASP A 33 16.619 3.142 -11.737 1.00 10.00 C ATOM 478 CG ASP A 33 17.421 1.983 -11.148 1.00 10.00 C ATOM 479 OD1 ASP A 33 18.248 1.447 -11.919 1.00 10.00 O ATOM 480 OD2 ASP A 33 17.176 1.662 -9.964 1.00 10.00 O ATOM 0 H ASP A 33 14.958 4.584 -12.829 1.00 10.00 H new ATOM 0 HA ASP A 33 16.127 2.225 -13.612 1.00 10.00 H new ATOM 0 HB2 ASP A 33 17.290 3.848 -12.227 1.00 10.00 H new ATOM 0 HB3 ASP A 33 16.111 3.686 -10.940 1.00 10.00 H new ATOM 485 N CYS A 34 14.273 1.754 -10.890 1.00 10.00 N ATOM 486 CA CYS A 34 13.466 0.800 -10.161 1.00 10.00 C ATOM 487 C CYS A 34 12.024 0.885 -10.648 1.00 10.00 C ATOM 488 O CYS A 34 11.106 1.119 -9.876 1.00 10.00 O ATOM 489 CB CYS A 34 13.581 1.039 -8.652 1.00 10.00 C ATOM 490 SG CYS A 34 13.178 -0.426 -7.652 1.00 10.00 S ATOM 0 H CYS A 34 14.412 2.638 -10.401 1.00 10.00 H new ATOM 0 HA CYS A 34 13.829 -0.211 -10.348 1.00 10.00 H new ATOM 0 HB2 CYS A 34 14.596 1.360 -8.419 1.00 10.00 H new ATOM 0 HB3 CYS A 34 12.916 1.856 -8.370 1.00 10.00 H new