USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 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 -114:sc= 0.893 USER MOD Set 1.2: A 13 HIS : no HD1:sc= 0.116 K(o=-2.1,f=-6.8!) USER MOD Set 1.3: A 30 CYS SG : rot -74:sc= -3.06! USER MOD Single : A 4 GLN : amide:sc= -0.0174 X(o=-0.017,f=-0.16) USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= -0.175 (180deg=-0.805) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.776 USER MOD Single : A 11 THR OG1 : rot 90:sc= 0.64 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= -0.407 X(o=-0.41,f=-0.23) USER MOD Single : A 24 THR OG1 : rot 74:sc= 1.35 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= 0.0891 (180deg=0.0385) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 2.580 -0.887 -5.375 1.00 10.00 N ATOM 31 CA ALA A 3 3.415 -1.659 -6.283 1.00 10.00 C ATOM 32 C ALA A 3 2.891 -3.077 -6.517 1.00 10.00 C ATOM 33 O ALA A 3 2.749 -3.526 -7.646 1.00 10.00 O ATOM 34 CB ALA A 3 4.846 -1.710 -5.755 1.00 10.00 C ATOM 0 HA ALA A 3 3.390 -1.152 -7.247 1.00 10.00 H new ATOM 0 HB1 ALA A 3 5.466 -2.289 -6.439 1.00 10.00 H new ATOM 0 HB2 ALA A 3 5.241 -0.697 -5.677 1.00 10.00 H new ATOM 0 HB3 ALA A 3 4.854 -2.180 -4.772 1.00 10.00 H new ATOM 40 N GLN A 4 2.574 -3.787 -5.438 1.00 10.00 N ATOM 41 CA GLN A 4 1.963 -5.112 -5.526 1.00 10.00 C ATOM 42 C GLN A 4 0.780 -5.185 -6.518 1.00 10.00 C ATOM 43 O GLN A 4 0.547 -6.209 -7.150 1.00 10.00 O ATOM 44 CB GLN A 4 1.514 -5.554 -4.130 1.00 10.00 C ATOM 45 CG GLN A 4 2.701 -5.857 -3.200 1.00 10.00 C ATOM 46 CD GLN A 4 2.636 -7.253 -2.591 1.00 10.00 C ATOM 47 OE1 GLN A 4 1.596 -7.778 -2.235 1.00 10.00 O ATOM 48 NE2 GLN A 4 3.780 -7.881 -2.421 1.00 10.00 N ATOM 0 H GLN A 4 2.732 -3.464 -4.483 1.00 10.00 H new ATOM 0 HA GLN A 4 2.723 -5.789 -5.917 1.00 10.00 H new ATOM 0 HB2 GLN A 4 0.898 -4.772 -3.685 1.00 10.00 H new ATOM 0 HB3 GLN A 4 0.888 -6.442 -4.217 1.00 10.00 H new ATOM 0 HG2 GLN A 4 3.630 -5.753 -3.760 1.00 10.00 H new ATOM 0 HG3 GLN A 4 2.727 -5.118 -2.399 1.00 10.00 H new ATOM 0 HE21 GLN A 4 4.652 -7.443 -2.719 1.00 10.00 H new ATOM 0 HE22 GLN A 4 3.795 -8.806 -1.992 1.00 10.00 H new ATOM 57 N PHE A 5 0.043 -4.082 -6.653 1.00 10.00 N ATOM 58 CA PHE A 5 -1.070 -3.921 -7.577 1.00 10.00 C ATOM 59 C PHE A 5 -0.548 -3.358 -8.901 1.00 10.00 C ATOM 60 O PHE A 5 -1.006 -3.805 -9.933 1.00 10.00 O ATOM 61 CB PHE A 5 -1.984 -2.882 -6.963 1.00 10.00 C ATOM 62 CG PHE A 5 -3.274 -2.819 -7.693 1.00 10.00 C ATOM 63 CD1 PHE A 5 -3.425 -1.997 -8.821 1.00 10.00 C ATOM 64 CD2 PHE A 5 -4.325 -3.611 -7.238 1.00 10.00 C ATOM 65 CE1 PHE A 5 -4.658 -1.952 -9.482 1.00 10.00 C ATOM 66 CE2 PHE A 5 -5.558 -3.553 -7.891 1.00 10.00 C ATOM 67 CZ PHE A 5 -5.719 -2.740 -9.020 1.00 10.00 C ATOM 0 H PHE A 5 0.216 -3.245 -6.097 1.00 10.00 H new ATOM 0 HA PHE A 5 -1.575 -4.871 -7.753 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -2.165 -3.124 -5.916 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -1.500 -1.906 -6.986 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -2.596 -1.403 -9.176 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -4.188 -4.264 -6.389 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -4.790 -1.313 -10.343 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -6.390 -4.137 -7.524 1.00 10.00 H new ATOM 0 HZ PHE A 5 -6.667 -2.721 -9.537 1.00 10.00 H new ATOM 77 N LYS A 6 0.388 -2.391 -8.917 1.00 10.00 N ATOM 78 CA LYS A 6 0.987 -1.805 -10.128 1.00 10.00 C ATOM 79 C LYS A 6 1.527 -2.913 -11.008 1.00 10.00 C ATOM 80 O LYS A 6 1.483 -2.798 -12.221 1.00 10.00 O ATOM 81 CB LYS A 6 2.046 -0.728 -9.785 1.00 10.00 C ATOM 82 CG LYS A 6 3.507 -1.215 -9.763 1.00 10.00 C ATOM 83 CD LYS A 6 4.129 -1.349 -11.159 1.00 10.00 C ATOM 84 CE LYS A 6 5.622 -1.070 -11.117 1.00 10.00 C ATOM 85 NZ LYS A 6 5.861 0.347 -10.757 1.00 10.00 N ATOM 0 H LYS A 6 0.759 -1.984 -8.059 1.00 10.00 H new ATOM 0 HA LYS A 6 0.217 -1.277 -10.690 1.00 10.00 H new ATOM 0 HB2 LYS A 6 1.963 0.082 -10.510 1.00 10.00 H new ATOM 0 HB3 LYS A 6 1.807 -0.307 -8.808 1.00 10.00 H new ATOM 0 HG2 LYS A 6 4.104 -0.520 -9.173 1.00 10.00 H new ATOM 0 HG3 LYS A 6 3.552 -2.181 -9.260 1.00 10.00 H new ATOM 0 HD2 LYS A 6 3.953 -2.353 -11.545 1.00 10.00 H new ATOM 0 HD3 LYS A 6 3.644 -0.655 -11.845 1.00 10.00 H new ATOM 0 HE2 LYS A 6 6.103 -1.725 -10.390 1.00 10.00 H new ATOM 0 HE3 LYS A 6 6.069 -1.288 -12.087 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 6.745 0.673 -11.197 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 5.070 0.930 -11.097 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 5.936 0.435 -9.723 1.00 10.00 H new ATOM 99 N GLU A 7 2.060 -3.960 -10.382 1.00 10.00 N ATOM 100 CA GLU A 7 2.583 -5.113 -11.072 1.00 10.00 C ATOM 101 C GLU A 7 1.447 -5.941 -11.629 1.00 10.00 C ATOM 102 O GLU A 7 1.482 -6.313 -12.784 1.00 10.00 O ATOM 103 CB GLU A 7 3.491 -5.950 -10.162 1.00 10.00 C ATOM 104 CG GLU A 7 4.593 -6.629 -10.980 1.00 10.00 C ATOM 105 CD GLU A 7 5.396 -7.606 -10.115 1.00 10.00 C ATOM 106 OE1 GLU A 7 4.840 -8.672 -9.768 1.00 10.00 O ATOM 107 OE2 GLU A 7 6.554 -7.257 -9.785 1.00 10.00 O ATOM 0 H GLU A 7 2.137 -4.022 -9.367 1.00 10.00 H new ATOM 0 HA GLU A 7 3.199 -4.767 -11.902 1.00 10.00 H new ATOM 0 HB2 GLU A 7 3.937 -5.313 -9.399 1.00 10.00 H new ATOM 0 HB3 GLU A 7 2.899 -6.704 -9.642 1.00 10.00 H new ATOM 0 HG2 GLU A 7 4.150 -7.162 -11.821 1.00 10.00 H new ATOM 0 HG3 GLU A 7 5.260 -5.874 -11.396 1.00 10.00 H new ATOM 114 N CYS A 8 0.369 -6.107 -10.875 1.00 10.00 N ATOM 115 CA CYS A 8 -0.787 -6.811 -11.361 1.00 10.00 C ATOM 116 C CYS A 8 -1.431 -6.048 -12.492 1.00 10.00 C ATOM 117 O CYS A 8 -1.758 -6.632 -13.488 1.00 10.00 O ATOM 118 CB CYS A 8 -1.791 -7.031 -10.242 1.00 10.00 C ATOM 119 SG CYS A 8 -2.660 -8.612 -10.397 1.00 10.00 S ATOM 0 H CYS A 8 0.281 -5.758 -9.921 1.00 10.00 H new ATOM 0 HA CYS A 8 -0.463 -7.783 -11.732 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -1.275 -6.995 -9.282 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -2.517 -6.218 -10.244 1.00 10.00 H new ATOM 124 N TYR A 9 -1.615 -4.748 -12.384 1.00 10.00 N ATOM 125 CA TYR A 9 -2.188 -3.903 -13.409 1.00 10.00 C ATOM 126 C TYR A 9 -1.372 -3.920 -14.692 1.00 10.00 C ATOM 127 O TYR A 9 -1.909 -4.179 -15.763 1.00 10.00 O ATOM 128 CB TYR A 9 -2.245 -2.475 -12.861 1.00 10.00 C ATOM 129 CG TYR A 9 -3.166 -1.564 -13.630 1.00 10.00 C ATOM 130 CD1 TYR A 9 -2.715 -0.864 -14.765 1.00 10.00 C ATOM 131 CD2 TYR A 9 -4.476 -1.391 -13.169 1.00 10.00 C ATOM 132 CE1 TYR A 9 -3.573 0.040 -15.414 1.00 10.00 C ATOM 133 CE2 TYR A 9 -5.323 -0.492 -13.815 1.00 10.00 C ATOM 134 CZ TYR A 9 -4.890 0.224 -14.929 1.00 10.00 C ATOM 135 OH TYR A 9 -5.795 1.045 -15.506 1.00 10.00 O ATOM 0 H TYR A 9 -1.358 -4.231 -11.543 1.00 10.00 H new ATOM 0 HA TYR A 9 -3.181 -4.278 -13.656 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -2.568 -2.508 -11.820 1.00 10.00 H new ATOM 0 HB3 TYR A 9 -1.240 -2.052 -12.870 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -1.713 -1.021 -15.136 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -4.829 -1.952 -12.316 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -3.230 0.591 -16.277 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -6.328 -0.349 -13.447 1.00 10.00 H new ATOM 0 HH TYR A 9 -6.635 1.012 -15.002 1.00 10.00 H new ATOM 145 N ASP A 10 -0.072 -3.644 -14.587 1.00 10.00 N ATOM 146 CA ASP A 10 0.853 -3.639 -15.720 1.00 10.00 C ATOM 147 C ASP A 10 0.899 -5.024 -16.378 1.00 10.00 C ATOM 148 O ASP A 10 0.645 -5.205 -17.574 1.00 10.00 O ATOM 149 CB ASP A 10 2.263 -3.235 -15.245 1.00 10.00 C ATOM 150 CG ASP A 10 3.123 -2.559 -16.308 1.00 10.00 C ATOM 151 OD1 ASP A 10 3.042 -2.982 -17.483 1.00 10.00 O ATOM 152 OD2 ASP A 10 3.865 -1.623 -15.928 1.00 10.00 O ATOM 0 H ASP A 10 0.374 -3.414 -13.699 1.00 10.00 H new ATOM 0 HA ASP A 10 0.502 -2.915 -16.455 1.00 10.00 H new ATOM 0 HB2 ASP A 10 2.166 -2.562 -14.393 1.00 10.00 H new ATOM 0 HB3 ASP A 10 2.781 -4.126 -14.890 1.00 10.00 H new ATOM 157 N THR A 11 1.180 -6.038 -15.561 1.00 10.00 N ATOM 158 CA THR A 11 1.292 -7.427 -15.984 1.00 10.00 C ATOM 159 C THR A 11 -0.037 -7.935 -16.523 1.00 10.00 C ATOM 160 O THR A 11 -0.068 -8.514 -17.610 1.00 10.00 O ATOM 161 CB THR A 11 1.774 -8.317 -14.831 1.00 10.00 C ATOM 162 OG1 THR A 11 3.051 -7.861 -14.435 1.00 10.00 O ATOM 163 CG2 THR A 11 2.011 -9.758 -15.235 1.00 10.00 C ATOM 0 H THR A 11 1.340 -5.910 -14.562 1.00 10.00 H new ATOM 0 HA THR A 11 2.032 -7.473 -16.783 1.00 10.00 H new ATOM 0 HB THR A 11 1.000 -8.267 -14.065 1.00 10.00 H new ATOM 0 HG1 THR A 11 2.953 -7.178 -13.739 1.00 10.00 H new ATOM 0 HG21 THR A 11 2.350 -10.327 -14.370 1.00 10.00 H new ATOM 0 HG22 THR A 11 1.083 -10.188 -15.611 1.00 10.00 H new ATOM 0 HG23 THR A 11 2.771 -9.797 -16.015 1.00 10.00 H new ATOM 171 N CYS A 12 -1.144 -7.656 -15.828 1.00 10.00 N ATOM 172 CA CYS A 12 -2.490 -7.963 -16.286 1.00 10.00 C ATOM 173 C CYS A 12 -2.686 -7.318 -17.641 1.00 10.00 C ATOM 174 O CYS A 12 -3.065 -8.001 -18.579 1.00 10.00 O ATOM 175 CB CYS A 12 -3.596 -7.537 -15.321 1.00 10.00 C ATOM 176 SG CYS A 12 -5.231 -8.067 -15.853 1.00 10.00 S ATOM 0 H CYS A 12 -1.122 -7.202 -14.915 1.00 10.00 H new ATOM 0 HA CYS A 12 -2.576 -9.048 -16.346 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -3.389 -7.950 -14.334 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -3.586 -6.452 -15.221 1.00 10.00 H new ATOM 0 HG CYS A 12 -5.949 -7.025 -16.153 1.00 10.00 H new ATOM 181 N HIS A 13 -2.356 -6.030 -17.803 1.00 10.00 N ATOM 182 CA HIS A 13 -2.455 -5.329 -19.077 1.00 10.00 C ATOM 183 C HIS A 13 -1.759 -6.073 -20.194 1.00 10.00 C ATOM 184 O HIS A 13 -2.247 -6.051 -21.313 1.00 10.00 O ATOM 185 CB HIS A 13 -1.890 -3.919 -18.984 1.00 10.00 C ATOM 186 CG HIS A 13 -2.544 -2.969 -19.938 1.00 10.00 C ATOM 187 ND1 HIS A 13 -1.895 -2.270 -20.922 1.00 10.00 N ATOM 188 CD2 HIS A 13 -3.851 -2.579 -19.923 1.00 10.00 C ATOM 189 CE1 HIS A 13 -2.788 -1.466 -21.520 1.00 10.00 C ATOM 190 NE2 HIS A 13 -3.988 -1.636 -20.924 1.00 10.00 N ATOM 0 H HIS A 13 -2.010 -5.445 -17.042 1.00 10.00 H new ATOM 0 HA HIS A 13 -3.519 -5.274 -19.309 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -2.015 -3.549 -17.966 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -0.819 -3.948 -19.184 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -4.625 -2.936 -19.260 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -2.581 -0.795 -22.341 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -4.850 -1.150 -21.171 1.00 10.00 H new ATOM 199 N LYS A 14 -0.617 -6.691 -19.921 1.00 10.00 N ATOM 200 CA LYS A 14 0.085 -7.549 -20.867 1.00 10.00 C ATOM 201 C LYS A 14 -0.799 -8.682 -21.381 1.00 10.00 C ATOM 202 O LYS A 14 -1.189 -8.644 -22.541 1.00 10.00 O ATOM 203 CB LYS A 14 1.380 -8.074 -20.244 1.00 10.00 C ATOM 204 CG LYS A 14 2.444 -8.237 -21.325 1.00 10.00 C ATOM 205 CD LYS A 14 3.604 -9.063 -20.773 1.00 10.00 C ATOM 206 CE LYS A 14 4.881 -8.734 -21.539 1.00 10.00 C ATOM 207 NZ LYS A 14 5.970 -9.657 -21.148 1.00 10.00 N ATOM 0 H LYS A 14 -0.145 -6.609 -19.021 1.00 10.00 H new ATOM 0 HA LYS A 14 0.345 -6.948 -21.738 1.00 10.00 H new ATOM 0 HB2 LYS A 14 1.731 -7.384 -19.476 1.00 10.00 H new ATOM 0 HB3 LYS A 14 1.197 -9.030 -19.754 1.00 10.00 H new ATOM 0 HG2 LYS A 14 2.017 -8.728 -22.200 1.00 10.00 H new ATOM 0 HG3 LYS A 14 2.801 -7.260 -21.650 1.00 10.00 H new ATOM 0 HD2 LYS A 14 3.740 -8.852 -19.712 1.00 10.00 H new ATOM 0 HD3 LYS A 14 3.380 -10.126 -20.861 1.00 10.00 H new ATOM 0 HE2 LYS A 14 4.699 -8.810 -22.611 1.00 10.00 H new ATOM 0 HE3 LYS A 14 5.178 -7.705 -21.338 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 6.833 -9.420 -21.678 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 6.154 -9.565 -20.129 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 5.690 -10.635 -21.362 1.00 10.00 H new ATOM 221 N GLU A 15 -1.152 -9.635 -20.521 1.00 10.00 N ATOM 222 CA GLU A 15 -2.078 -10.732 -20.854 1.00 10.00 C ATOM 223 C GLU A 15 -3.482 -10.223 -21.244 1.00 10.00 C ATOM 224 O GLU A 15 -4.302 -10.929 -21.823 1.00 10.00 O ATOM 225 CB GLU A 15 -2.174 -11.702 -19.669 1.00 10.00 C ATOM 226 CG GLU A 15 -2.874 -13.001 -20.085 1.00 10.00 C ATOM 227 CD GLU A 15 -2.414 -14.188 -19.233 1.00 10.00 C ATOM 228 OE1 GLU A 15 -1.227 -14.573 -19.371 1.00 10.00 O ATOM 229 OE2 GLU A 15 -3.243 -14.692 -18.440 1.00 10.00 O ATOM 0 H GLU A 15 -0.804 -9.674 -19.563 1.00 10.00 H new ATOM 0 HA GLU A 15 -1.676 -11.249 -21.726 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -1.175 -11.926 -19.294 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -2.723 -11.233 -18.853 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -3.953 -12.880 -19.989 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -2.668 -13.205 -21.136 1.00 10.00 H new ATOM 236 N CYS A 16 -3.769 -8.953 -20.958 1.00 10.00 N ATOM 237 CA CYS A 16 -5.017 -8.318 -21.302 1.00 10.00 C ATOM 238 C CYS A 16 -4.991 -7.870 -22.757 1.00 10.00 C ATOM 239 O CYS A 16 -5.788 -8.302 -23.573 1.00 10.00 O ATOM 240 CB CYS A 16 -5.325 -7.129 -20.402 1.00 10.00 C ATOM 241 SG CYS A 16 -7.013 -6.522 -20.653 1.00 10.00 S ATOM 0 H CYS A 16 -3.120 -8.335 -20.471 1.00 10.00 H new ATOM 0 HA CYS A 16 -5.807 -9.055 -21.156 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -5.193 -7.417 -19.359 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -4.615 -6.326 -20.603 1.00 10.00 H new ATOM 246 N SER A 17 -4.134 -6.906 -23.092 1.00 10.00 N ATOM 247 CA SER A 17 -3.913 -6.438 -24.456 1.00 10.00 C ATOM 248 C SER A 17 -3.617 -7.591 -25.415 1.00 10.00 C ATOM 249 O SER A 17 -3.879 -7.446 -26.602 1.00 10.00 O ATOM 250 CB SER A 17 -2.739 -5.453 -24.522 1.00 10.00 C ATOM 251 OG SER A 17 -3.062 -4.258 -25.210 1.00 10.00 O ATOM 0 H SER A 17 -3.561 -6.418 -22.404 1.00 10.00 H new ATOM 0 HA SER A 17 -4.836 -5.943 -24.758 1.00 10.00 H new ATOM 0 HB2 SER A 17 -2.419 -5.208 -23.509 1.00 10.00 H new ATOM 0 HB3 SER A 17 -1.895 -5.934 -25.016 1.00 10.00 H new ATOM 0 HG SER A 17 -2.281 -3.666 -25.222 1.00 10.00 H new ATOM 257 N ASP A 18 -3.085 -8.715 -24.919 1.00 10.00 N ATOM 258 CA ASP A 18 -2.916 -9.964 -25.664 1.00 10.00 C ATOM 259 C ASP A 18 -4.223 -10.369 -26.335 1.00 10.00 C ATOM 260 O ASP A 18 -4.225 -10.759 -27.497 1.00 10.00 O ATOM 261 CB ASP A 18 -2.429 -11.080 -24.732 1.00 10.00 C ATOM 262 CG ASP A 18 -2.690 -12.501 -25.246 1.00 10.00 C ATOM 263 OD1 ASP A 18 -2.364 -12.769 -26.419 1.00 10.00 O ATOM 264 OD2 ASP A 18 -3.210 -13.314 -24.457 1.00 10.00 O ATOM 0 H ASP A 18 -2.750 -8.780 -23.958 1.00 10.00 H new ATOM 0 HA ASP A 18 -2.166 -9.803 -26.438 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -1.358 -10.958 -24.569 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -2.914 -10.964 -23.763 1.00 10.00 H new ATOM 269 N LYS A 19 -5.377 -10.156 -25.682 1.00 10.00 N ATOM 270 CA LYS A 19 -6.687 -10.434 -26.249 1.00 10.00 C ATOM 271 C LYS A 19 -6.941 -9.648 -27.530 1.00 10.00 C ATOM 272 O LYS A 19 -7.939 -9.890 -28.203 1.00 10.00 O ATOM 273 CB LYS A 19 -7.776 -10.194 -25.196 1.00 10.00 C ATOM 274 CG LYS A 19 -8.334 -11.493 -24.626 1.00 10.00 C ATOM 275 CD LYS A 19 -9.793 -11.639 -25.038 1.00 10.00 C ATOM 276 CE LYS A 19 -10.395 -12.865 -24.355 1.00 10.00 C ATOM 277 NZ LYS A 19 -11.562 -13.368 -25.118 1.00 10.00 N ATOM 0 H LYS A 19 -5.416 -9.781 -24.734 1.00 10.00 H new ATOM 0 HA LYS A 19 -6.716 -11.485 -26.536 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -7.366 -9.592 -24.385 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -8.587 -9.619 -25.642 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -7.755 -12.342 -24.990 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -8.250 -11.492 -23.539 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -10.351 -10.745 -24.761 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -9.868 -11.739 -26.121 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -9.642 -13.649 -24.274 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -10.700 -12.609 -23.340 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -11.957 -14.202 -24.638 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -12.287 -12.624 -25.174 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -11.262 -13.632 -26.078 1.00 10.00 H new ATOM 291 N GLY A 20 -6.093 -8.668 -27.825 1.00 10.00 N ATOM 292 CA GLY A 20 -6.138 -7.799 -28.985 1.00 10.00 C ATOM 293 C GLY A 20 -7.116 -6.654 -28.776 1.00 10.00 C ATOM 294 O GLY A 20 -7.564 -6.014 -29.723 1.00 10.00 O ATOM 0 H GLY A 20 -5.305 -8.449 -27.216 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -5.143 -7.400 -29.182 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -6.430 -8.375 -29.863 1.00 10.00 H new ATOM 298 N ASN A 21 -7.493 -6.414 -27.517 1.00 10.00 N ATOM 299 CA ASN A 21 -8.389 -5.341 -27.143 1.00 10.00 C ATOM 300 C ASN A 21 -7.660 -3.997 -27.085 1.00 10.00 C ATOM 301 O ASN A 21 -6.437 -3.899 -27.190 1.00 10.00 O ATOM 302 CB ASN A 21 -9.075 -5.671 -25.813 1.00 10.00 C ATOM 303 CG ASN A 21 -10.496 -6.147 -26.019 1.00 10.00 C ATOM 304 OD1 ASN A 21 -11.293 -5.569 -26.733 1.00 10.00 O ATOM 305 ND2 ASN A 21 -10.873 -7.184 -25.316 1.00 10.00 N ATOM 0 H ASN A 21 -7.174 -6.973 -26.726 1.00 10.00 H new ATOM 0 HA ASN A 21 -9.157 -5.248 -27.911 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -8.506 -6.440 -25.291 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -9.076 -4.787 -25.175 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -11.838 -7.510 -25.366 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -10.202 -7.666 -24.718 1.00 10.00 H new ATOM 312 N GLY A 22 -8.426 -2.941 -26.810 1.00 10.00 N ATOM 313 CA GLY A 22 -7.854 -1.619 -26.614 1.00 10.00 C ATOM 314 C GLY A 22 -7.244 -1.490 -25.232 1.00 10.00 C ATOM 315 O GLY A 22 -7.810 -1.974 -24.250 1.00 10.00 O ATOM 0 H GLY A 22 -9.441 -2.980 -26.719 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -7.092 -1.433 -27.371 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -8.626 -0.861 -26.747 1.00 10.00 H new ATOM 319 N PHE A 23 -6.129 -0.759 -25.151 1.00 10.00 N ATOM 320 CA PHE A 23 -5.440 -0.442 -23.910 1.00 10.00 C ATOM 321 C PHE A 23 -6.395 0.077 -22.841 1.00 10.00 C ATOM 322 O PHE A 23 -6.341 -0.417 -21.729 1.00 10.00 O ATOM 323 CB PHE A 23 -4.342 0.597 -24.181 1.00 10.00 C ATOM 324 CG PHE A 23 -4.848 2.012 -24.367 1.00 10.00 C ATOM 325 CD1 PHE A 23 -5.530 2.362 -25.542 1.00 10.00 C ATOM 326 CD2 PHE A 23 -4.763 2.942 -23.315 1.00 10.00 C ATOM 327 CE1 PHE A 23 -6.081 3.642 -25.686 1.00 10.00 C ATOM 328 CE2 PHE A 23 -5.303 4.228 -23.464 1.00 10.00 C ATOM 329 CZ PHE A 23 -5.957 4.580 -24.653 1.00 10.00 C ATOM 0 H PHE A 23 -5.673 -0.363 -25.973 1.00 10.00 H new ATOM 0 HA PHE A 23 -4.996 -1.363 -23.531 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -3.634 0.584 -23.352 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -3.792 0.301 -25.074 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -5.631 1.641 -26.340 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -4.280 2.665 -22.389 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -6.602 3.906 -26.594 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -5.215 4.947 -22.663 1.00 10.00 H new ATOM 0 HZ PHE A 23 -6.365 5.573 -24.772 1.00 10.00 H new ATOM 339 N THR A 24 -7.274 1.013 -23.199 1.00 10.00 N ATOM 340 CA THR A 24 -8.233 1.644 -22.301 1.00 10.00 C ATOM 341 C THR A 24 -9.147 0.625 -21.648 1.00 10.00 C ATOM 342 O THR A 24 -9.168 0.479 -20.434 1.00 10.00 O ATOM 343 CB THR A 24 -9.049 2.700 -23.072 1.00 10.00 C ATOM 344 OG1 THR A 24 -8.472 3.949 -22.814 1.00 10.00 O ATOM 345 CG2 THR A 24 -10.518 2.829 -22.655 1.00 10.00 C ATOM 0 H THR A 24 -7.338 1.362 -24.155 1.00 10.00 H new ATOM 0 HA THR A 24 -7.679 2.134 -21.500 1.00 10.00 H new ATOM 0 HB THR A 24 -9.031 2.383 -24.115 1.00 10.00 H new ATOM 0 HG1 THR A 24 -7.625 4.025 -23.302 1.00 10.00 H new ATOM 0 HG21 THR A 24 -11.001 3.598 -23.258 1.00 10.00 H new ATOM 0 HG22 THR A 24 -11.025 1.876 -22.808 1.00 10.00 H new ATOM 0 HG23 THR A 24 -10.574 3.105 -21.602 1.00 10.00 H new ATOM 353 N PHE A 25 -9.922 -0.081 -22.467 1.00 10.00 N ATOM 354 CA PHE A 25 -10.797 -1.133 -21.999 1.00 10.00 C ATOM 355 C PHE A 25 -10.022 -2.140 -21.165 1.00 10.00 C ATOM 356 O PHE A 25 -10.467 -2.523 -20.092 1.00 10.00 O ATOM 357 CB PHE A 25 -11.416 -1.824 -23.213 1.00 10.00 C ATOM 358 CG PHE A 25 -12.020 -3.174 -22.894 1.00 10.00 C ATOM 359 CD1 PHE A 25 -13.288 -3.264 -22.305 1.00 10.00 C ATOM 360 CD2 PHE A 25 -11.273 -4.341 -23.113 1.00 10.00 C ATOM 361 CE1 PHE A 25 -13.835 -4.521 -22.001 1.00 10.00 C ATOM 362 CE2 PHE A 25 -11.806 -5.596 -22.787 1.00 10.00 C ATOM 363 CZ PHE A 25 -13.100 -5.688 -22.259 1.00 10.00 C ATOM 0 H PHE A 25 -9.955 0.067 -23.476 1.00 10.00 H new ATOM 0 HA PHE A 25 -11.579 -0.706 -21.371 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -12.188 -1.180 -23.634 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -10.651 -1.949 -23.980 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -13.845 -2.366 -22.085 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -10.281 -4.272 -23.535 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -14.822 -4.590 -21.568 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -11.220 -6.490 -22.943 1.00 10.00 H new ATOM 0 HZ PHE A 25 -13.531 -6.656 -22.051 1.00 10.00 H new ATOM 373 N CYS A 26 -8.840 -2.529 -21.647 1.00 10.00 N ATOM 374 CA CYS A 26 -7.976 -3.415 -20.930 1.00 10.00 C ATOM 375 C CYS A 26 -7.578 -2.827 -19.596 1.00 10.00 C ATOM 376 O CYS A 26 -7.458 -3.570 -18.654 1.00 10.00 O ATOM 377 CB CYS A 26 -6.749 -3.768 -21.761 1.00 10.00 C ATOM 378 SG CYS A 26 -6.907 -5.450 -22.375 1.00 10.00 S ATOM 0 H CYS A 26 -8.471 -2.227 -22.549 1.00 10.00 H new ATOM 0 HA CYS A 26 -8.527 -4.335 -20.736 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -6.648 -3.073 -22.595 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -5.847 -3.673 -21.156 1.00 10.00 H new ATOM 383 N GLU A 27 -7.355 -1.527 -19.509 1.00 10.00 N ATOM 384 CA GLU A 27 -7.029 -0.792 -18.300 1.00 10.00 C ATOM 385 C GLU A 27 -8.184 -0.804 -17.315 1.00 10.00 C ATOM 386 O GLU A 27 -8.090 -1.487 -16.307 1.00 10.00 O ATOM 387 CB GLU A 27 -6.638 0.661 -18.634 1.00 10.00 C ATOM 388 CG GLU A 27 -5.159 0.912 -18.364 1.00 10.00 C ATOM 389 CD GLU A 27 -4.845 2.350 -17.920 1.00 10.00 C ATOM 390 OE1 GLU A 27 -5.760 3.072 -17.465 1.00 10.00 O ATOM 391 OE2 GLU A 27 -3.663 2.722 -18.070 1.00 10.00 O ATOM 0 H GLU A 27 -7.399 -0.921 -20.329 1.00 10.00 H new ATOM 0 HA GLU A 27 -6.179 -1.290 -17.835 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -6.859 0.868 -19.681 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -7.240 1.348 -18.039 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -4.817 0.221 -17.593 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -4.591 0.688 -19.267 1.00 10.00 H new ATOM 398 N MET A 28 -9.302 -0.150 -17.656 1.00 10.00 N ATOM 399 CA MET A 28 -10.501 -0.090 -16.819 1.00 10.00 C ATOM 400 C MET A 28 -10.925 -1.483 -16.334 1.00 10.00 C ATOM 401 O MET A 28 -11.569 -1.639 -15.297 1.00 10.00 O ATOM 402 CB MET A 28 -11.653 0.513 -17.631 1.00 10.00 C ATOM 403 CG MET A 28 -12.737 1.082 -16.715 1.00 10.00 C ATOM 404 SD MET A 28 -14.259 1.513 -17.600 1.00 10.00 S ATOM 405 CE MET A 28 -15.145 -0.060 -17.458 1.00 10.00 C ATOM 0 H MET A 28 -9.397 0.359 -18.535 1.00 10.00 H new ATOM 0 HA MET A 28 -10.270 0.525 -15.949 1.00 10.00 H new ATOM 0 HB2 MET A 28 -11.271 1.301 -18.279 1.00 10.00 H new ATOM 0 HB3 MET A 28 -12.084 -0.251 -18.278 1.00 10.00 H new ATOM 0 HG2 MET A 28 -12.969 0.352 -15.939 1.00 10.00 H new ATOM 0 HG3 MET A 28 -12.352 1.969 -16.213 1.00 10.00 H new ATOM 0 HE1 MET A 28 -16.113 0.022 -17.952 1.00 10.00 H new ATOM 0 HE2 MET A 28 -14.562 -0.850 -17.931 1.00 10.00 H new ATOM 0 HE3 MET A 28 -15.294 -0.300 -16.405 1.00 10.00 H new ATOM 415 N LYS A 29 -10.581 -2.513 -17.118 1.00 10.00 N ATOM 416 CA LYS A 29 -10.793 -3.893 -16.754 1.00 10.00 C ATOM 417 C LYS A 29 -9.704 -4.394 -15.836 1.00 10.00 C ATOM 418 O LYS A 29 -10.061 -4.823 -14.762 1.00 10.00 O ATOM 419 CB LYS A 29 -10.950 -4.743 -18.008 1.00 10.00 C ATOM 420 CG LYS A 29 -11.811 -5.963 -17.706 1.00 10.00 C ATOM 421 CD LYS A 29 -11.142 -6.949 -16.737 1.00 10.00 C ATOM 422 CE LYS A 29 -11.216 -8.377 -17.251 1.00 10.00 C ATOM 423 NZ LYS A 29 -11.473 -9.319 -16.139 1.00 10.00 N ATOM 0 H LYS A 29 -10.143 -2.395 -18.032 1.00 10.00 H new ATOM 0 HA LYS A 29 -11.721 -3.974 -16.187 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -11.407 -4.153 -18.802 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -9.971 -5.059 -18.368 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -12.760 -5.634 -17.282 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -12.040 -6.479 -18.639 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -10.099 -6.667 -16.593 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -11.626 -6.887 -15.762 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -12.008 -8.460 -17.996 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -10.282 -8.639 -17.748 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -11.770 -10.238 -16.524 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -10.604 -9.442 -15.581 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -12.225 -8.939 -15.529 1.00 10.00 H new ATOM 437 N CYS A 30 -8.450 -4.444 -16.274 1.00 10.00 N ATOM 438 CA CYS A 30 -7.272 -4.825 -15.497 1.00 10.00 C ATOM 439 C CYS A 30 -7.270 -4.178 -14.105 1.00 10.00 C ATOM 440 O CYS A 30 -6.733 -4.746 -13.159 1.00 10.00 O ATOM 441 CB CYS A 30 -5.999 -4.406 -16.232 1.00 10.00 C ATOM 442 SG CYS A 30 -5.495 -5.425 -17.614 1.00 10.00 S ATOM 0 H CYS A 30 -8.213 -4.206 -17.237 1.00 10.00 H new ATOM 0 HA CYS A 30 -7.304 -5.908 -15.377 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -6.135 -3.386 -16.593 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -5.182 -4.383 -15.511 1.00 10.00 H new ATOM 0 HG CYS A 30 -4.993 -6.539 -17.171 1.00 10.00 H new ATOM 447 N ASP A 31 -7.899 -3.007 -14.004 1.00 10.00 N ATOM 448 CA ASP A 31 -8.106 -2.281 -12.766 1.00 10.00 C ATOM 449 C ASP A 31 -8.961 -3.108 -11.811 1.00 10.00 C ATOM 450 O ASP A 31 -8.542 -3.527 -10.737 1.00 10.00 O ATOM 451 CB ASP A 31 -8.800 -0.934 -13.072 1.00 10.00 C ATOM 452 CG ASP A 31 -8.447 0.160 -12.066 1.00 10.00 C ATOM 453 OD1 ASP A 31 -7.458 -0.020 -11.324 1.00 10.00 O ATOM 454 OD2 ASP A 31 -9.166 1.180 -12.069 1.00 10.00 O ATOM 0 H ASP A 31 -8.290 -2.527 -14.815 1.00 10.00 H new ATOM 0 HA ASP A 31 -7.143 -2.090 -12.293 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -8.518 -0.605 -14.072 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -9.880 -1.081 -13.077 1.00 10.00 H new ATOM 459 N THR A 32 -10.192 -3.387 -12.237 1.00 10.00 N ATOM 460 CA THR A 32 -11.108 -4.215 -11.466 1.00 10.00 C ATOM 461 C THR A 32 -10.720 -5.689 -11.535 1.00 10.00 C ATOM 462 O THR A 32 -11.209 -6.467 -10.738 1.00 10.00 O ATOM 463 CB THR A 32 -12.545 -3.973 -11.956 1.00 10.00 C ATOM 464 OG1 THR A 32 -13.128 -2.951 -11.181 1.00 10.00 O ATOM 465 CG2 THR A 32 -13.522 -5.128 -11.754 1.00 10.00 C ATOM 0 H THR A 32 -10.577 -3.047 -13.119 1.00 10.00 H new ATOM 0 HA THR A 32 -11.048 -3.933 -10.415 1.00 10.00 H new ATOM 0 HB THR A 32 -12.418 -3.772 -13.020 1.00 10.00 H new ATOM 0 HG1 THR A 32 -14.044 -2.790 -11.489 1.00 10.00 H new ATOM 0 HG21 THR A 32 -14.503 -4.846 -12.136 1.00 10.00 H new ATOM 0 HG22 THR A 32 -13.163 -6.006 -12.290 1.00 10.00 H new ATOM 0 HG23 THR A 32 -13.599 -5.358 -10.691 1.00 10.00 H new ATOM 473 N ASP A 33 -9.903 -6.113 -12.492 1.00 10.00 N ATOM 474 CA ASP A 33 -9.457 -7.479 -12.660 1.00 10.00 C ATOM 475 C ASP A 33 -8.776 -7.990 -11.391 1.00 10.00 C ATOM 476 O ASP A 33 -9.292 -8.890 -10.723 1.00 10.00 O ATOM 477 CB ASP A 33 -8.483 -7.588 -13.827 1.00 10.00 C ATOM 478 CG ASP A 33 -7.958 -9.000 -13.930 1.00 10.00 C ATOM 479 OD1 ASP A 33 -8.754 -9.850 -14.392 1.00 10.00 O ATOM 480 OD2 ASP A 33 -6.815 -9.228 -13.517 1.00 10.00 O ATOM 0 H ASP A 33 -9.521 -5.484 -13.198 1.00 10.00 H new ATOM 0 HA ASP A 33 -10.337 -8.089 -12.865 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -8.981 -7.308 -14.755 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -7.655 -6.893 -13.687 1.00 10.00 H new ATOM 485 N CYS A 34 -7.597 -7.429 -11.096 1.00 10.00 N ATOM 486 CA CYS A 34 -6.813 -7.768 -9.924 1.00 10.00 C ATOM 487 C CYS A 34 -7.430 -7.146 -8.665 1.00 10.00 C ATOM 488 O CYS A 34 -6.830 -6.322 -7.986 1.00 10.00 O ATOM 489 CB CYS A 34 -5.358 -7.329 -10.099 1.00 10.00 C ATOM 490 SG CYS A 34 -4.239 -8.372 -9.138 1.00 10.00 S ATOM 0 H CYS A 34 -7.162 -6.716 -11.681 1.00 10.00 H new ATOM 0 HA CYS A 34 -6.823 -8.851 -9.805 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -5.086 -7.375 -11.154 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -5.249 -6.290 -9.787 1.00 10.00 H new