USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.011 X(o=-0.011,f=-0.094) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -0.35 (180deg=-1.17) USER MOD Single : A 19 SER OG : rot 175:sc= 0.693 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0591 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 157:sc= 1.67 USER MOD Single : A 32 LYS NZ :NH3+ -145:sc= 0.025 (180deg=-0.0178) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.672 -1.810 -0.292 1.00 0.00 N ATOM 17 CA CYS A 2 4.481 -3.023 -0.293 1.00 0.00 C ATOM 18 C CYS A 2 4.157 -3.894 0.917 1.00 0.00 C ATOM 19 O CYS A 2 3.805 -3.389 1.984 1.00 0.00 O ATOM 20 CB CYS A 2 5.969 -2.668 -0.296 1.00 0.00 C ATOM 21 SG CYS A 2 6.431 -1.388 0.915 1.00 0.00 S ATOM 0 HA CYS A 2 4.247 -3.586 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.547 -3.570 -0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.248 -2.327 -1.293 1.00 0.00 H new ATOM 26 N LEU A 3 4.277 -5.206 0.744 1.00 0.00 N ATOM 27 CA LEU A 3 3.997 -6.149 1.821 1.00 0.00 C ATOM 28 C LEU A 3 4.933 -5.918 3.003 1.00 0.00 C ATOM 29 O LEU A 3 6.038 -6.457 3.046 1.00 0.00 O ATOM 30 CB LEU A 3 4.139 -7.586 1.317 1.00 0.00 C ATOM 31 CG LEU A 3 5.378 -7.882 0.472 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.391 -8.686 1.272 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.992 -8.622 -0.801 1.00 0.00 C ATOM 0 H LEU A 3 4.566 -5.641 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 3 2.972 -5.987 2.155 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.144 -8.253 2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.255 -7.832 0.728 1.00 0.00 H new ATOM 0 HG LEU A 3 5.837 -6.934 0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.266 -8.887 0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.692 -8.119 2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.942 -9.629 1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.887 -8.824 -1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.508 -9.563 -0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.305 -8.009 -1.384 1.00 0.00 H new ATOM 45 N GLU A 4 4.481 -5.115 3.961 1.00 0.00 N ATOM 46 CA GLU A 4 5.278 -4.815 5.145 1.00 0.00 C ATOM 47 C GLU A 4 4.987 -5.811 6.264 1.00 0.00 C ATOM 48 O GLU A 4 5.475 -6.941 6.245 1.00 0.00 O ATOM 49 CB GLU A 4 4.997 -3.391 5.629 1.00 0.00 C ATOM 50 CG GLU A 4 5.646 -2.318 4.771 1.00 0.00 C ATOM 51 CD GLU A 4 5.380 -0.917 5.289 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.856 -0.790 6.415 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.695 0.051 4.566 1.00 0.00 O ATOM 0 H GLU A 4 3.568 -4.661 3.941 1.00 0.00 H new ATOM 0 HA GLU A 4 6.330 -4.898 4.873 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.919 -3.228 5.646 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.352 -3.288 6.655 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.722 -2.489 4.733 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.274 -2.400 3.750 1.00 0.00 H new ATOM 60 N ILE A 5 4.190 -5.383 7.237 1.00 0.00 N ATOM 61 CA ILE A 5 3.833 -6.236 8.363 1.00 0.00 C ATOM 62 C ILE A 5 2.563 -7.028 8.072 1.00 0.00 C ATOM 63 O ILE A 5 1.620 -6.511 7.473 1.00 0.00 O ATOM 64 CB ILE A 5 3.629 -5.414 9.649 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.494 -6.343 10.858 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.403 -4.523 9.520 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.781 -6.517 11.633 1.00 0.00 C ATOM 0 H ILE A 5 3.779 -4.450 7.268 1.00 0.00 H new ATOM 0 HA ILE A 5 4.663 -6.927 8.511 1.00 0.00 H new ATOM 0 HB ILE A 5 4.502 -4.778 9.798 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.728 -5.948 11.525 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.149 -7.320 10.519 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.273 -3.949 10.437 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.536 -3.841 8.680 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.521 -5.140 9.350 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.611 -7.188 12.475 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.544 -6.941 10.980 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.117 -5.548 12.003 1.00 0.00 H new ATOM 79 N PHE A 6 2.545 -8.285 8.502 1.00 0.00 N ATOM 80 CA PHE A 6 1.390 -9.150 8.289 1.00 0.00 C ATOM 81 C PHE A 6 1.028 -9.219 6.809 1.00 0.00 C ATOM 82 O PHE A 6 -0.086 -9.600 6.446 1.00 0.00 O ATOM 83 CB PHE A 6 0.192 -8.644 9.096 1.00 0.00 C ATOM 84 CG PHE A 6 0.473 -8.509 10.565 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.781 -9.622 11.330 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.428 -7.269 11.181 1.00 0.00 C ATOM 87 CE1 PHE A 6 1.040 -9.501 12.683 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.686 -7.141 12.533 1.00 0.00 C ATOM 89 CZ PHE A 6 0.992 -8.259 13.285 1.00 0.00 C ATOM 0 H PHE A 6 3.317 -8.728 9.000 1.00 0.00 H new ATOM 0 HA PHE A 6 1.651 -10.153 8.628 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.118 -7.676 8.703 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.645 -9.328 8.956 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.819 -10.596 10.864 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.189 -6.392 10.598 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.279 -10.377 13.268 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.648 -6.168 13.001 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.193 -8.162 14.342 1.00 0.00 H new ATOM 99 N LYS A 7 1.976 -8.846 5.956 1.00 0.00 N ATOM 100 CA LYS A 7 1.760 -8.865 4.514 1.00 0.00 C ATOM 101 C LYS A 7 2.403 -10.097 3.884 1.00 0.00 C ATOM 102 O LYS A 7 3.579 -10.379 4.110 1.00 0.00 O ATOM 103 CB LYS A 7 2.330 -7.596 3.875 1.00 0.00 C ATOM 104 CG LYS A 7 1.759 -6.314 4.456 1.00 0.00 C ATOM 105 CD LYS A 7 0.270 -6.441 4.730 1.00 0.00 C ATOM 106 CE LYS A 7 -0.501 -6.800 3.469 1.00 0.00 C ATOM 107 NZ LYS A 7 -1.717 -5.956 3.303 1.00 0.00 N ATOM 0 H LYS A 7 2.902 -8.526 6.239 1.00 0.00 H new ATOM 0 HA LYS A 7 0.686 -8.904 4.333 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.413 -7.591 4.000 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.133 -7.619 2.803 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.281 -6.069 5.381 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.934 -5.490 3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.103 -7.205 5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.108 -5.502 5.134 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.146 -6.679 2.601 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.790 -7.850 3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.215 -6.232 2.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.347 -6.091 4.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.439 -4.956 3.241 1.00 0.00 H new ATOM 121 N ALA A 8 1.623 -10.826 3.092 1.00 0.00 N ATOM 122 CA ALA A 8 2.118 -12.024 2.426 1.00 0.00 C ATOM 123 C ALA A 8 3.251 -11.689 1.462 1.00 0.00 C ATOM 124 O ALA A 8 3.238 -10.644 0.812 1.00 0.00 O ATOM 125 CB ALA A 8 0.986 -12.724 1.690 1.00 0.00 C ATOM 0 H ALA A 8 0.646 -10.608 2.896 1.00 0.00 H new ATOM 0 HA ALA A 8 2.512 -12.696 3.188 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.370 -13.617 1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.210 -13.007 2.401 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.566 -12.050 0.944 1.00 0.00 H new ATOM 131 N CYS A 9 4.231 -12.583 1.375 1.00 0.00 N ATOM 132 CA CYS A 9 5.373 -12.382 0.492 1.00 0.00 C ATOM 133 C CYS A 9 5.439 -13.476 -0.570 1.00 0.00 C ATOM 134 O CYS A 9 5.392 -14.664 -0.255 1.00 0.00 O ATOM 135 CB CYS A 9 6.672 -12.362 1.300 1.00 0.00 C ATOM 136 SG CYS A 9 6.961 -13.869 2.281 1.00 0.00 S ATOM 0 H CYS A 9 4.257 -13.454 1.906 1.00 0.00 H new ATOM 0 HA CYS A 9 5.249 -11.421 -0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.510 -12.220 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.657 -11.502 1.970 1.00 0.00 H new ATOM 141 N ASN A 10 5.547 -13.065 -1.829 1.00 0.00 N ATOM 142 CA ASN A 10 5.619 -14.010 -2.938 1.00 0.00 C ATOM 143 C ASN A 10 6.954 -14.748 -2.938 1.00 0.00 C ATOM 144 O ASN A 10 7.981 -14.225 -2.504 1.00 0.00 O ATOM 145 CB ASN A 10 5.426 -13.281 -4.269 1.00 0.00 C ATOM 146 CG ASN A 10 4.215 -13.783 -5.033 1.00 0.00 C ATOM 147 OD1 ASN A 10 3.127 -13.917 -4.473 1.00 0.00 O ATOM 148 ND2 ASN A 10 4.400 -14.062 -6.318 1.00 0.00 N ATOM 0 H ASN A 10 5.587 -12.084 -2.107 1.00 0.00 H new ATOM 0 HA ASN A 10 4.820 -14.741 -2.813 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.317 -12.213 -4.083 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.318 -13.408 -4.883 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.622 -14.403 -6.883 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.320 -13.936 -6.740 1.00 0.00 H new ATOM 206 N GLN A 15 11.495 -10.698 -0.598 1.00 0.00 N ATOM 207 CA GLN A 15 12.185 -9.542 -0.038 1.00 0.00 C ATOM 208 C GLN A 15 11.190 -8.544 0.546 1.00 0.00 C ATOM 209 O GLN A 15 10.639 -7.708 -0.171 1.00 0.00 O ATOM 210 CB GLN A 15 13.037 -8.861 -1.110 1.00 0.00 C ATOM 211 CG GLN A 15 14.452 -9.410 -1.201 1.00 0.00 C ATOM 212 CD GLN A 15 15.272 -8.734 -2.282 1.00 0.00 C ATOM 213 OE1 GLN A 15 15.571 -7.542 -2.197 1.00 0.00 O ATOM 214 NE2 GLN A 15 15.641 -9.492 -3.308 1.00 0.00 N ATOM 0 HA GLN A 15 12.834 -9.892 0.764 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.549 -8.976 -2.078 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.083 -7.792 -0.901 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.950 -9.282 -0.240 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.410 -10.481 -1.399 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.372 -10.475 -3.339 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.194 -9.091 -4.066 1.00 0.00 H new ATOM 223 N CYS A 16 10.963 -8.638 1.852 1.00 0.00 N ATOM 224 CA CYS A 16 10.033 -7.745 2.533 1.00 0.00 C ATOM 225 C CYS A 16 10.470 -6.290 2.385 1.00 0.00 C ATOM 226 O CYS A 16 11.662 -5.994 2.297 1.00 0.00 O ATOM 227 CB CYS A 16 9.935 -8.111 4.015 1.00 0.00 C ATOM 228 SG CYS A 16 8.276 -7.878 4.730 1.00 0.00 S ATOM 0 H CYS A 16 11.411 -9.324 2.460 1.00 0.00 H new ATOM 0 HA CYS A 16 9.052 -7.861 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.230 -9.153 4.141 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.649 -7.507 4.575 1.00 0.00 H new ATOM 233 N CYS A 17 9.496 -5.386 2.359 1.00 0.00 N ATOM 234 CA CYS A 17 9.778 -3.962 2.222 1.00 0.00 C ATOM 235 C CYS A 17 10.833 -3.516 3.231 1.00 0.00 C ATOM 236 O CYS A 17 10.941 -4.077 4.321 1.00 0.00 O ATOM 237 CB CYS A 17 8.497 -3.147 2.413 1.00 0.00 C ATOM 238 SG CYS A 17 8.393 -1.667 1.355 1.00 0.00 S ATOM 0 H CYS A 17 8.505 -5.614 2.431 1.00 0.00 H new ATOM 0 HA CYS A 17 10.165 -3.789 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.638 -3.787 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.426 -2.840 3.457 1.00 0.00 H new ATOM 243 N LYS A 18 11.608 -2.504 2.859 1.00 0.00 N ATOM 244 CA LYS A 18 12.654 -1.980 3.730 1.00 0.00 C ATOM 245 C LYS A 18 12.067 -1.047 4.784 1.00 0.00 C ATOM 246 O LYS A 18 12.787 -0.527 5.636 1.00 0.00 O ATOM 247 CB LYS A 18 13.708 -1.238 2.906 1.00 0.00 C ATOM 248 CG LYS A 18 14.698 -2.158 2.213 1.00 0.00 C ATOM 249 CD LYS A 18 14.192 -2.593 0.848 1.00 0.00 C ATOM 250 CE LYS A 18 14.624 -1.623 -0.241 1.00 0.00 C ATOM 251 NZ LYS A 18 13.731 -0.432 -0.309 1.00 0.00 N ATOM 0 H LYS A 18 11.532 -2.029 1.959 1.00 0.00 H new ATOM 0 HA LYS A 18 13.125 -2.822 4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.206 -0.627 2.156 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.254 -0.557 3.559 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.655 -1.647 2.102 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.876 -3.036 2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.569 -3.590 0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.104 -2.660 0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.648 -1.299 -0.054 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.622 -2.134 -1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.766 -0.026 -1.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.755 -0.717 -0.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.048 0.279 0.380 1.00 0.00 H new ATOM 265 N SER A 19 10.755 -0.840 4.721 1.00 0.00 N ATOM 266 CA SER A 19 10.072 0.032 5.669 1.00 0.00 C ATOM 267 C SER A 19 10.251 -0.472 7.098 1.00 0.00 C ATOM 268 O SER A 19 10.114 0.286 8.058 1.00 0.00 O ATOM 269 CB SER A 19 8.583 0.122 5.331 1.00 0.00 C ATOM 270 OG SER A 19 8.388 0.372 3.949 1.00 0.00 O ATOM 0 H SER A 19 10.144 -1.265 4.023 1.00 0.00 H new ATOM 0 HA SER A 19 10.515 1.025 5.594 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.087 -0.808 5.609 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.121 0.917 5.916 1.00 0.00 H new ATOM 0 HG SER A 19 7.431 0.338 3.742 1.00 0.00 H new ATOM 276 N SER A 20 10.559 -1.758 7.231 1.00 0.00 N ATOM 277 CA SER A 20 10.753 -2.367 8.541 1.00 0.00 C ATOM 278 C SER A 20 11.498 -3.692 8.420 1.00 0.00 C ATOM 279 O SER A 20 11.381 -4.395 7.416 1.00 0.00 O ATOM 280 CB SER A 20 9.404 -2.588 9.229 1.00 0.00 C ATOM 281 OG SER A 20 9.461 -2.215 10.595 1.00 0.00 O ATOM 0 H SER A 20 10.680 -2.399 6.447 1.00 0.00 H new ATOM 0 HA SER A 20 11.354 -1.687 9.145 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.634 -2.007 8.722 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.118 -3.637 9.147 1.00 0.00 H new ATOM 0 HG SER A 20 8.587 -2.364 11.012 1.00 0.00 H new ATOM 287 N LYS A 21 12.266 -4.028 9.451 1.00 0.00 N ATOM 288 CA LYS A 21 13.032 -5.269 9.463 1.00 0.00 C ATOM 289 C LYS A 21 12.122 -6.467 9.721 1.00 0.00 C ATOM 290 O LYS A 21 12.031 -6.960 10.846 1.00 0.00 O ATOM 291 CB LYS A 21 14.126 -5.208 10.532 1.00 0.00 C ATOM 292 CG LYS A 21 15.304 -4.330 10.146 1.00 0.00 C ATOM 293 CD LYS A 21 16.474 -4.519 11.096 1.00 0.00 C ATOM 294 CE LYS A 21 17.756 -3.933 10.524 1.00 0.00 C ATOM 295 NZ LYS A 21 18.872 -3.974 11.509 1.00 0.00 N ATOM 0 H LYS A 21 12.375 -3.458 10.290 1.00 0.00 H new ATOM 0 HA LYS A 21 13.496 -5.390 8.484 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.694 -4.835 11.461 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.486 -6.218 10.730 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.618 -4.567 9.129 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.996 -3.284 10.150 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.249 -4.043 12.051 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.615 -5.581 11.295 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.041 -4.487 9.629 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.579 -2.902 10.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.728 -3.566 11.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.611 -3.425 12.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 19.058 -4.960 11.782 1.00 0.00 H new ATOM 309 N LEU A 22 11.453 -6.931 8.671 1.00 0.00 N ATOM 310 CA LEU A 22 10.551 -8.073 8.784 1.00 0.00 C ATOM 311 C LEU A 22 11.054 -9.248 7.951 1.00 0.00 C ATOM 312 O LEU A 22 11.708 -9.061 6.925 1.00 0.00 O ATOM 313 CB LEU A 22 9.142 -7.681 8.334 1.00 0.00 C ATOM 314 CG LEU A 22 8.463 -6.575 9.142 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.124 -6.207 8.523 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.283 -7.006 10.590 1.00 0.00 C ATOM 0 H LEU A 22 11.518 -6.535 7.733 1.00 0.00 H new ATOM 0 HA LEU A 22 10.520 -8.379 9.830 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.190 -7.365 7.292 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.511 -8.569 8.369 1.00 0.00 H new ATOM 0 HG LEU A 22 9.103 -5.693 9.123 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.655 -5.418 9.112 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.279 -5.855 7.503 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.476 -7.083 8.510 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.798 -6.206 11.150 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.664 -7.903 10.629 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.257 -7.218 11.030 1.00 0.00 H new ATOM 328 N VAL A 23 10.744 -10.460 8.400 1.00 0.00 N ATOM 329 CA VAL A 23 11.162 -11.666 7.695 1.00 0.00 C ATOM 330 C VAL A 23 9.990 -12.621 7.498 1.00 0.00 C ATOM 331 O VAL A 23 9.063 -12.660 8.308 1.00 0.00 O ATOM 332 CB VAL A 23 12.285 -12.399 8.454 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.605 -11.659 8.297 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.922 -12.554 9.923 1.00 0.00 C ATOM 0 H VAL A 23 10.205 -10.633 9.249 1.00 0.00 H new ATOM 0 HA VAL A 23 11.537 -11.350 6.722 1.00 0.00 H new ATOM 0 HB VAL A 23 12.401 -13.395 8.026 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.387 -12.191 8.839 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.869 -11.605 7.241 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.507 -10.650 8.698 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.726 -13.074 10.444 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.778 -11.569 10.368 1.00 0.00 H new ATOM 0 HG23 VAL A 23 11.001 -13.130 10.011 1.00 0.00 H new ATOM 344 N CYS A 24 10.037 -13.392 6.417 1.00 0.00 N ATOM 345 CA CYS A 24 8.980 -14.348 6.112 1.00 0.00 C ATOM 346 C CYS A 24 9.553 -15.600 5.454 1.00 0.00 C ATOM 347 O CYS A 24 8.841 -16.335 4.769 1.00 0.00 O ATOM 348 CB CYS A 24 7.935 -13.709 5.195 1.00 0.00 C ATOM 349 SG CYS A 24 8.504 -13.454 3.483 1.00 0.00 S ATOM 0 H CYS A 24 10.797 -13.373 5.737 1.00 0.00 H new ATOM 0 HA CYS A 24 8.503 -14.637 7.049 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.046 -14.339 5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.638 -12.748 5.615 1.00 0.00 H new ATOM 354 N SER A 25 10.843 -15.837 5.667 1.00 0.00 N ATOM 355 CA SER A 25 11.513 -16.998 5.093 1.00 0.00 C ATOM 356 C SER A 25 10.878 -18.293 5.591 1.00 0.00 C ATOM 357 O SER A 25 10.134 -18.951 4.864 1.00 0.00 O ATOM 358 CB SER A 25 13.002 -16.979 5.443 1.00 0.00 C ATOM 359 OG SER A 25 13.214 -16.453 6.741 1.00 0.00 O ATOM 0 H SER A 25 11.446 -15.240 6.233 1.00 0.00 H new ATOM 0 HA SER A 25 11.401 -16.952 4.010 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.405 -17.990 5.387 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.543 -16.379 4.711 1.00 0.00 H new ATOM 0 HG SER A 25 14.173 -16.453 6.941 1.00 0.00 H new ATOM 365 N ARG A 26 11.178 -18.651 6.835 1.00 0.00 N ATOM 366 CA ARG A 26 10.639 -19.868 7.431 1.00 0.00 C ATOM 367 C ARG A 26 9.419 -19.556 8.293 1.00 0.00 C ATOM 368 O ARG A 26 8.603 -20.434 8.575 1.00 0.00 O ATOM 369 CB ARG A 26 11.707 -20.566 8.273 1.00 0.00 C ATOM 370 CG ARG A 26 11.987 -19.874 9.597 1.00 0.00 C ATOM 371 CD ARG A 26 13.434 -20.060 10.028 1.00 0.00 C ATOM 372 NE ARG A 26 13.541 -20.809 11.277 1.00 0.00 N ATOM 373 CZ ARG A 26 13.465 -22.133 11.348 1.00 0.00 C ATOM 374 NH1 ARG A 26 13.283 -22.850 10.248 1.00 0.00 N ATOM 375 NH2 ARG A 26 13.572 -22.743 12.522 1.00 0.00 N ATOM 0 H ARG A 26 11.791 -18.116 7.450 1.00 0.00 H new ATOM 0 HA ARG A 26 10.332 -20.533 6.624 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.391 -21.591 8.468 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.632 -20.621 7.699 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.767 -18.810 9.506 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.324 -20.272 10.365 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.981 -20.583 9.244 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.904 -19.084 10.149 1.00 0.00 H new ATOM 0 HE ARG A 26 13.682 -20.287 12.142 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.201 -22.385 9.344 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.225 -23.867 10.306 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.713 -22.195 13.371 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.513 -23.760 12.576 1.00 0.00 H new ATOM 389 N LYS A 27 9.301 -18.300 8.710 1.00 0.00 N ATOM 390 CA LYS A 27 8.182 -17.870 9.540 1.00 0.00 C ATOM 391 C LYS A 27 6.860 -18.030 8.796 1.00 0.00 C ATOM 392 O LYS A 27 6.791 -18.706 7.769 1.00 0.00 O ATOM 393 CB LYS A 27 8.366 -16.412 9.966 1.00 0.00 C ATOM 394 CG LYS A 27 8.006 -16.152 11.418 1.00 0.00 C ATOM 395 CD LYS A 27 9.238 -16.155 12.308 1.00 0.00 C ATOM 396 CE LYS A 27 9.034 -15.295 13.545 1.00 0.00 C ATOM 397 NZ LYS A 27 10.187 -15.389 14.482 1.00 0.00 N ATOM 0 H LYS A 27 9.968 -17.561 8.486 1.00 0.00 H new ATOM 0 HA LYS A 27 8.158 -18.501 10.428 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.404 -16.122 9.800 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.752 -15.776 9.329 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.498 -15.191 11.501 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.306 -16.913 11.762 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.469 -17.177 12.608 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.096 -15.787 11.745 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.893 -14.256 13.246 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.123 -15.606 14.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.009 -14.789 15.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.306 -16.376 14.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.052 -15.068 14.002 1.00 0.00 H new ATOM 411 N THR A 28 5.811 -17.403 9.320 1.00 0.00 N ATOM 412 CA THR A 28 4.492 -17.476 8.706 1.00 0.00 C ATOM 413 C THR A 28 4.516 -16.926 7.284 1.00 0.00 C ATOM 414 O THR A 28 5.471 -16.262 6.882 1.00 0.00 O ATOM 415 CB THR A 28 3.446 -16.699 9.527 1.00 0.00 C ATOM 416 OG1 THR A 28 4.045 -15.535 10.107 1.00 0.00 O ATOM 417 CG2 THR A 28 2.860 -17.574 10.624 1.00 0.00 C ATOM 0 H THR A 28 5.850 -16.839 10.169 1.00 0.00 H new ATOM 0 HA THR A 28 4.213 -18.530 8.681 1.00 0.00 H new ATOM 0 HB THR A 28 2.641 -16.397 8.857 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.350 -14.872 10.303 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.124 -17.003 11.190 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.379 -18.444 10.177 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.656 -17.902 11.292 1.00 0.00 H new ATOM 425 N ARG A 29 3.460 -17.207 6.528 1.00 0.00 N ATOM 426 CA ARG A 29 3.361 -16.740 5.150 1.00 0.00 C ATOM 427 C ARG A 29 3.414 -15.216 5.087 1.00 0.00 C ATOM 428 O ARG A 29 3.709 -14.639 4.041 1.00 0.00 O ATOM 429 CB ARG A 29 2.066 -17.242 4.511 1.00 0.00 C ATOM 430 CG ARG A 29 2.193 -18.618 3.876 1.00 0.00 C ATOM 431 CD ARG A 29 0.967 -18.964 3.046 1.00 0.00 C ATOM 432 NE ARG A 29 0.134 -19.974 3.695 1.00 0.00 N ATOM 433 CZ ARG A 29 -0.789 -19.689 4.607 1.00 0.00 C ATOM 434 NH1 ARG A 29 -0.997 -18.433 4.975 1.00 0.00 N ATOM 435 NH2 ARG A 29 -1.507 -20.663 5.152 1.00 0.00 N ATOM 0 H ARG A 29 2.661 -17.756 6.846 1.00 0.00 H new ATOM 0 HA ARG A 29 4.210 -17.139 4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.284 -17.272 5.270 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.745 -16.529 3.752 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.081 -18.648 3.245 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.330 -19.368 4.655 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.378 -18.063 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.282 -19.328 2.068 1.00 0.00 H new ATOM 0 HE ARG A 29 0.268 -20.951 3.434 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.448 -17.682 4.558 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.706 -18.218 5.675 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.350 -21.631 4.871 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.216 -20.444 5.852 1.00 0.00 H new ATOM 449 N TRP A 30 3.127 -14.573 6.213 1.00 0.00 N ATOM 450 CA TRP A 30 3.142 -13.116 6.285 1.00 0.00 C ATOM 451 C TRP A 30 4.396 -12.619 6.995 1.00 0.00 C ATOM 452 O TRP A 30 4.890 -13.258 7.925 1.00 0.00 O ATOM 453 CB TRP A 30 1.895 -12.609 7.012 1.00 0.00 C ATOM 454 CG TRP A 30 1.783 -13.109 8.420 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.324 -12.539 9.537 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.088 -14.280 8.861 1.00 0.00 C ATOM 457 NE1 TRP A 30 2.008 -13.287 10.646 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.250 -14.360 10.258 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.344 -15.269 8.212 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.695 -15.389 11.014 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.206 -16.290 8.963 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.029 -16.343 10.352 1.00 0.00 C ATOM 0 H TRP A 30 2.881 -15.037 7.088 1.00 0.00 H new ATOM 0 HA TRP A 30 3.145 -12.726 5.267 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.907 -11.519 7.021 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.009 -12.914 6.454 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.913 -11.634 9.547 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.292 -13.077 11.603 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.201 -15.236 7.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.831 -15.433 12.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.782 -17.060 8.471 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.473 -17.153 10.911 1.00 0.00 H new ATOM 473 N CYS A 31 4.908 -11.476 6.552 1.00 0.00 N ATOM 474 CA CYS A 31 6.106 -10.893 7.145 1.00 0.00 C ATOM 475 C CYS A 31 5.890 -10.595 8.626 1.00 0.00 C ATOM 476 O CYS A 31 4.902 -9.968 9.008 1.00 0.00 O ATOM 477 CB CYS A 31 6.492 -9.609 6.407 1.00 0.00 C ATOM 478 SG CYS A 31 7.663 -9.864 5.035 1.00 0.00 S ATOM 0 H CYS A 31 4.512 -10.934 5.784 1.00 0.00 H new ATOM 0 HA CYS A 31 6.916 -11.616 7.052 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.588 -9.141 6.017 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.930 -8.911 7.120 1.00 0.00 H new ATOM 483 N LYS A 32 6.822 -11.050 9.457 1.00 0.00 N ATOM 484 CA LYS A 32 6.737 -10.833 10.896 1.00 0.00 C ATOM 485 C LYS A 32 8.059 -10.307 11.446 1.00 0.00 C ATOM 486 O LYS A 32 9.128 -10.611 10.915 1.00 0.00 O ATOM 487 CB LYS A 32 6.357 -12.133 11.607 1.00 0.00 C ATOM 488 CG LYS A 32 4.859 -12.329 11.759 1.00 0.00 C ATOM 489 CD LYS A 32 4.512 -12.973 13.091 1.00 0.00 C ATOM 490 CE LYS A 32 4.700 -12.002 14.245 1.00 0.00 C ATOM 491 NZ LYS A 32 3.600 -11.000 14.312 1.00 0.00 N ATOM 0 H LYS A 32 7.646 -11.572 9.158 1.00 0.00 H new ATOM 0 HA LYS A 32 5.965 -10.086 11.081 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.770 -12.975 11.052 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.818 -12.145 12.594 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.355 -11.366 11.678 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.488 -12.952 10.945 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.479 -13.320 13.070 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.140 -13.850 13.247 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.744 -12.556 15.182 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.654 -11.487 14.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.981 -10.087 14.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.177 -10.885 13.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.873 -11.327 14.980 1.00 0.00 H new ATOM 505 N TYR A 33 7.979 -9.519 12.512 1.00 0.00 N ATOM 506 CA TYR A 33 9.170 -8.951 13.134 1.00 0.00 C ATOM 507 C TYR A 33 9.990 -10.033 13.830 1.00 0.00 C ATOM 508 O TYR A 33 9.446 -11.029 14.306 1.00 0.00 O ATOM 509 CB TYR A 33 8.778 -7.866 14.138 1.00 0.00 C ATOM 510 CG TYR A 33 7.678 -8.287 15.086 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.895 -9.277 16.037 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.421 -7.697 15.030 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.893 -9.666 16.905 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.414 -8.078 15.895 1.00 0.00 C ATOM 515 CZ TYR A 33 5.654 -9.063 16.830 1.00 0.00 C ATOM 516 OH TYR A 33 4.653 -9.447 17.692 1.00 0.00 O ATOM 0 H TYR A 33 7.102 -9.259 12.964 1.00 0.00 H new ATOM 0 HA TYR A 33 9.782 -8.506 12.349 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.657 -7.584 14.717 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.457 -6.978 13.594 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.864 -9.750 16.099 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.228 -6.927 14.297 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.078 -10.437 17.638 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.444 -7.607 15.840 1.00 0.00 H new ATOM 0 HH TYR A 33 3.845 -8.924 17.508 1.00 0.00 H new