USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 221 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 3 LYS NZ :NH3+ -157:sc= 1.94 (180deg=0.993) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0682 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.13 K(o=-0.13,f=-3.4!) USER MOD Single : A 12 LYS NZ :NH3+ -149:sc= 1.05 (180deg=0.974) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.48 K(o=-1.5,f=-4!) USER MOD Single : A 27 MET CE :methyl 172:sc= -0.594 (180deg=-0.802) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -9.000 0.173 -4.927 1.00 0.00 N ATOM 11 CA CYS A 2 -7.573 0.005 -4.500 1.00 0.00 C ATOM 12 C CYS A 2 -6.692 1.068 -5.164 1.00 0.00 C ATOM 13 O CYS A 2 -7.063 1.651 -6.162 1.00 0.00 O ATOM 14 CB CYS A 2 -7.178 -1.389 -4.994 1.00 0.00 C ATOM 15 SG CYS A 2 -7.078 -1.378 -6.809 1.00 0.00 S ATOM 0 HA CYS A 2 -7.450 0.113 -3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.218 -1.680 -4.567 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.910 -2.126 -4.663 1.00 0.00 H new ATOM 20 N LYS A 3 -5.523 1.309 -4.624 1.00 0.00 N ATOM 21 CA LYS A 3 -4.600 2.317 -5.239 1.00 0.00 C ATOM 22 C LYS A 3 -3.241 1.676 -5.534 1.00 0.00 C ATOM 23 O LYS A 3 -2.968 0.562 -5.122 1.00 0.00 O ATOM 24 CB LYS A 3 -4.439 3.442 -4.214 1.00 0.00 C ATOM 25 CG LYS A 3 -5.810 3.961 -3.782 1.00 0.00 C ATOM 26 CD LYS A 3 -5.638 5.308 -3.075 1.00 0.00 C ATOM 27 CE LYS A 3 -6.858 5.593 -2.189 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.351 5.511 -0.790 1.00 0.00 N ATOM 0 H LYS A 3 -5.167 0.852 -3.784 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.000 2.695 -6.180 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.890 3.077 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.853 4.255 -4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.460 4.073 -4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.290 3.245 -3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.732 5.297 -2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.519 6.103 -3.812 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.276 6.577 -2.399 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.651 4.866 -2.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.141 5.305 -0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.642 4.753 -0.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.916 6.418 -0.525 1.00 0.00 H new ATOM 42 N LEU A 4 -2.392 2.374 -6.238 1.00 0.00 N ATOM 43 CA LEU A 4 -1.041 1.828 -6.567 1.00 0.00 C ATOM 44 C LEU A 4 -0.090 2.074 -5.383 1.00 0.00 C ATOM 45 O LEU A 4 -0.488 1.977 -4.234 1.00 0.00 O ATOM 46 CB LEU A 4 -0.600 2.586 -7.835 1.00 0.00 C ATOM 47 CG LEU A 4 -1.257 1.978 -9.077 1.00 0.00 C ATOM 48 CD1 LEU A 4 -0.963 0.482 -9.143 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.768 2.196 -9.021 1.00 0.00 C ATOM 0 H LEU A 4 -2.577 3.308 -6.603 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.041 0.752 -6.744 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.872 3.638 -7.750 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.485 2.544 -7.932 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.852 2.464 -9.965 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.434 0.057 -10.030 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.114 0.325 -9.194 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.359 -0.006 -8.253 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.231 1.762 -9.907 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.172 1.718 -8.129 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.980 3.265 -8.987 1.00 0.00 H new ATOM 61 N THR A 5 1.152 2.372 -5.639 1.00 0.00 N ATOM 62 CA THR A 5 2.113 2.597 -4.523 1.00 0.00 C ATOM 63 C THR A 5 2.008 4.036 -3.993 1.00 0.00 C ATOM 64 O THR A 5 1.540 4.267 -2.894 1.00 0.00 O ATOM 65 CB THR A 5 3.507 2.329 -5.120 1.00 0.00 C ATOM 66 OG1 THR A 5 3.387 1.783 -6.434 1.00 0.00 O ATOM 67 CG2 THR A 5 4.262 1.342 -4.232 1.00 0.00 C ATOM 0 H THR A 5 1.545 2.470 -6.575 1.00 0.00 H new ATOM 0 HA THR A 5 1.908 1.943 -3.676 1.00 0.00 H new ATOM 0 HB THR A 5 4.053 3.271 -5.174 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.280 1.619 -6.803 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.249 1.153 -4.655 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.371 1.762 -3.232 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.706 0.406 -4.174 1.00 0.00 H new ATOM 75 N PHE A 6 2.448 5.007 -4.746 1.00 0.00 N ATOM 76 CA PHE A 6 2.397 6.425 -4.260 1.00 0.00 C ATOM 77 C PHE A 6 0.971 7.007 -4.274 1.00 0.00 C ATOM 78 O PHE A 6 0.777 8.179 -4.540 1.00 0.00 O ATOM 79 CB PHE A 6 3.319 7.215 -5.204 1.00 0.00 C ATOM 80 CG PHE A 6 4.509 7.734 -4.431 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.273 6.860 -3.648 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.850 9.092 -4.497 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.374 7.342 -2.930 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.954 9.572 -3.777 1.00 0.00 C ATOM 85 CZ PHE A 6 6.713 8.697 -2.993 1.00 0.00 C ATOM 0 H PHE A 6 2.842 4.884 -5.679 1.00 0.00 H new ATOM 0 HA PHE A 6 2.718 6.484 -3.220 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.654 6.576 -6.021 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.773 8.045 -5.652 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.013 5.813 -3.598 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.263 9.768 -5.101 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.962 6.666 -2.327 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.218 10.618 -3.828 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.561 9.068 -2.436 1.00 0.00 H new ATOM 95 N TRP A 7 -0.028 6.223 -3.949 1.00 0.00 N ATOM 96 CA TRP A 7 -1.413 6.766 -3.906 1.00 0.00 C ATOM 97 C TRP A 7 -1.795 6.999 -2.444 1.00 0.00 C ATOM 98 O TRP A 7 -1.759 6.081 -1.644 1.00 0.00 O ATOM 99 CB TRP A 7 -2.286 5.684 -4.521 1.00 0.00 C ATOM 100 CG TRP A 7 -2.085 5.659 -6.001 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.881 5.695 -6.619 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.087 5.578 -7.057 1.00 0.00 C ATOM 103 NE1 TRP A 7 -1.079 5.672 -7.984 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.423 5.590 -8.305 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.494 5.497 -7.051 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -3.127 5.527 -9.506 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.207 5.429 -8.260 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.523 5.444 -9.487 1.00 0.00 C ATOM 0 H TRP A 7 0.059 5.235 -3.713 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.522 7.710 -4.440 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.035 4.713 -4.093 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.334 5.873 -4.289 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.078 5.735 -6.124 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.327 5.711 -8.672 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.027 5.487 -6.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.597 5.542 -10.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.285 5.365 -8.246 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.074 5.392 -10.414 1.00 0.00 H new ATOM 119 N LYS A 8 -2.131 8.216 -2.088 1.00 0.00 N ATOM 120 CA LYS A 8 -2.490 8.539 -0.672 1.00 0.00 C ATOM 121 C LYS A 8 -3.358 7.436 -0.053 1.00 0.00 C ATOM 122 O LYS A 8 -4.546 7.332 -0.323 1.00 0.00 O ATOM 123 CB LYS A 8 -3.270 9.857 -0.759 1.00 0.00 C ATOM 124 CG LYS A 8 -3.290 10.542 0.609 1.00 0.00 C ATOM 125 CD LYS A 8 -2.608 11.908 0.505 1.00 0.00 C ATOM 126 CE LYS A 8 -3.059 12.797 1.673 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.306 13.478 1.210 1.00 0.00 N ATOM 0 H LYS A 8 -2.172 9.009 -2.728 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.607 8.619 -0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.810 10.514 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.289 9.665 -1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.317 10.662 0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.778 9.923 1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.525 11.788 0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.860 12.381 -0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.247 12.202 2.567 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.289 13.524 1.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.663 14.099 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.098 14.045 0.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.026 12.764 0.980 1.00 0.00 H new ATOM 141 N CYS A 9 -2.770 6.606 0.768 1.00 0.00 N ATOM 142 CA CYS A 9 -3.553 5.503 1.403 1.00 0.00 C ATOM 143 C CYS A 9 -3.731 5.739 2.906 1.00 0.00 C ATOM 144 O CYS A 9 -3.042 6.536 3.512 1.00 0.00 O ATOM 145 CB CYS A 9 -2.733 4.228 1.163 1.00 0.00 C ATOM 146 SG CYS A 9 -1.055 4.428 1.825 1.00 0.00 S ATOM 0 H CYS A 9 -1.784 6.643 1.026 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.555 5.438 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.221 3.378 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.687 4.012 0.096 1.00 0.00 H new ATOM 151 N LYS A 10 -4.642 5.026 3.510 1.00 0.00 N ATOM 152 CA LYS A 10 -4.867 5.155 4.979 1.00 0.00 C ATOM 153 C LYS A 10 -4.522 3.823 5.663 1.00 0.00 C ATOM 154 O LYS A 10 -4.167 3.785 6.821 1.00 0.00 O ATOM 155 CB LYS A 10 -6.353 5.503 5.143 1.00 0.00 C ATOM 156 CG LYS A 10 -7.232 4.326 4.706 1.00 0.00 C ATOM 157 CD LYS A 10 -8.555 4.859 4.153 1.00 0.00 C ATOM 158 CE LYS A 10 -9.111 3.871 3.124 1.00 0.00 C ATOM 159 NZ LYS A 10 -10.043 2.981 3.877 1.00 0.00 N ATOM 0 H LYS A 10 -5.248 4.351 3.043 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.241 5.922 5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.561 5.753 6.183 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.594 6.384 4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.719 3.737 3.946 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.419 3.664 5.551 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.271 4.998 4.963 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.402 5.834 3.691 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.632 4.394 2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.309 3.296 2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.456 2.282 3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.521 2.488 4.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.802 3.552 4.300 1.00 0.00 H new ATOM 173 N ASN A 11 -4.611 2.730 4.940 1.00 0.00 N ATOM 174 CA ASN A 11 -4.282 1.393 5.516 1.00 0.00 C ATOM 175 C ASN A 11 -3.287 0.685 4.584 1.00 0.00 C ATOM 176 O ASN A 11 -3.074 1.106 3.465 1.00 0.00 O ATOM 177 CB ASN A 11 -5.622 0.645 5.564 1.00 0.00 C ATOM 178 CG ASN A 11 -5.397 -0.822 5.938 1.00 0.00 C ATOM 179 OD1 ASN A 11 -4.564 -1.130 6.769 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.092 -1.748 5.345 1.00 0.00 N ATOM 0 H ASN A 11 -4.902 2.712 3.963 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.824 1.447 6.504 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.283 1.116 6.291 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.117 0.709 4.595 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.938 -2.729 5.577 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.791 -1.493 4.648 1.00 0.00 H new ATOM 187 N LYS A 12 -2.673 -0.375 5.023 1.00 0.00 N ATOM 188 CA LYS A 12 -1.694 -1.086 4.144 1.00 0.00 C ATOM 189 C LYS A 12 -2.414 -2.033 3.172 1.00 0.00 C ATOM 190 O LYS A 12 -1.997 -2.204 2.045 1.00 0.00 O ATOM 191 CB LYS A 12 -0.768 -1.848 5.120 1.00 0.00 C ATOM 192 CG LYS A 12 -0.442 -3.249 4.592 1.00 0.00 C ATOM 193 CD LYS A 12 0.617 -3.902 5.491 1.00 0.00 C ATOM 194 CE LYS A 12 1.787 -4.416 4.635 1.00 0.00 C ATOM 195 NZ LYS A 12 2.987 -4.364 5.521 1.00 0.00 N ATOM 0 H LYS A 12 -2.803 -0.783 5.949 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.128 -0.402 3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.155 -1.286 5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.248 -1.926 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.344 -3.860 4.572 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.076 -3.187 3.567 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.980 -3.180 6.223 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.174 -4.727 6.049 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.601 -5.432 4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.927 -3.796 3.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.835 -4.180 4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.870 -3.602 6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.094 -5.273 6.015 1.00 0.00 H new ATOM 209 N LYS A 13 -3.486 -2.648 3.593 1.00 0.00 N ATOM 210 CA LYS A 13 -4.216 -3.588 2.682 1.00 0.00 C ATOM 211 C LYS A 13 -5.178 -2.843 1.730 1.00 0.00 C ATOM 212 O LYS A 13 -6.007 -3.456 1.090 1.00 0.00 O ATOM 213 CB LYS A 13 -4.996 -4.521 3.611 1.00 0.00 C ATOM 214 CG LYS A 13 -4.993 -5.944 3.038 1.00 0.00 C ATOM 215 CD LYS A 13 -6.384 -6.285 2.488 1.00 0.00 C ATOM 216 CE LYS A 13 -7.133 -7.191 3.478 1.00 0.00 C ATOM 217 NZ LYS A 13 -8.113 -7.960 2.652 1.00 0.00 N ATOM 0 H LYS A 13 -3.890 -2.544 4.524 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.521 -4.126 2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.548 -4.518 4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.020 -4.166 3.722 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.249 -6.025 2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.713 -6.658 3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.952 -5.370 2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.290 -6.785 1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.445 -7.860 3.995 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.640 -6.602 4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.658 -8.599 3.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.761 -7.299 2.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.603 -8.518 1.938 1.00 0.00 H new ATOM 231 N GLU A 14 -5.077 -1.538 1.611 1.00 0.00 N ATOM 232 CA GLU A 14 -5.992 -0.806 0.672 1.00 0.00 C ATOM 233 C GLU A 14 -5.328 -0.648 -0.702 1.00 0.00 C ATOM 234 O GLU A 14 -5.986 -0.400 -1.698 1.00 0.00 O ATOM 235 CB GLU A 14 -6.265 0.561 1.319 1.00 0.00 C ATOM 236 CG GLU A 14 -5.023 1.466 1.252 1.00 0.00 C ATOM 237 CD GLU A 14 -5.440 2.871 0.814 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.035 3.572 1.617 1.00 0.00 O ATOM 239 OE2 GLU A 14 -5.137 3.243 -0.306 1.00 0.00 O ATOM 0 H GLU A 14 -4.410 -0.954 2.116 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.923 -1.350 0.510 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.099 1.046 0.812 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.561 0.422 2.359 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.536 1.507 2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.297 1.055 0.550 1.00 0.00 H new ATOM 246 N CYS A 15 -4.030 -0.802 -0.778 1.00 0.00 N ATOM 247 CA CYS A 15 -3.351 -0.677 -2.106 1.00 0.00 C ATOM 248 C CYS A 15 -3.722 -1.897 -2.959 1.00 0.00 C ATOM 249 O CYS A 15 -3.948 -2.969 -2.431 1.00 0.00 O ATOM 250 CB CYS A 15 -1.837 -0.656 -1.833 1.00 0.00 C ATOM 251 SG CYS A 15 -1.479 0.096 -0.214 1.00 0.00 S ATOM 0 H CYS A 15 -3.416 -1.006 0.011 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.652 0.226 -2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.444 -1.672 -1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.329 -0.096 -2.619 1.00 0.00 H new ATOM 256 N CYS A 16 -3.789 -1.757 -4.264 1.00 0.00 N ATOM 257 CA CYS A 16 -4.144 -2.940 -5.118 1.00 0.00 C ATOM 258 C CYS A 16 -3.070 -4.017 -4.963 1.00 0.00 C ATOM 259 O CYS A 16 -3.333 -5.088 -4.457 1.00 0.00 O ATOM 260 CB CYS A 16 -4.216 -2.425 -6.564 1.00 0.00 C ATOM 261 SG CYS A 16 -5.814 -2.886 -7.286 1.00 0.00 S ATOM 0 H CYS A 16 -3.616 -0.888 -4.770 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.095 -3.386 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.094 -1.342 -6.583 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.402 -2.847 -7.154 1.00 0.00 H new ATOM 266 N GLY A 17 -1.855 -3.736 -5.356 1.00 0.00 N ATOM 267 CA GLY A 17 -0.776 -4.742 -5.178 1.00 0.00 C ATOM 268 C GLY A 17 -0.361 -4.689 -3.716 1.00 0.00 C ATOM 269 O GLY A 17 0.249 -3.732 -3.291 1.00 0.00 O ATOM 0 H GLY A 17 -1.568 -2.858 -5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.129 -5.738 -5.443 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.070 -4.520 -5.828 1.00 0.00 H new ATOM 273 N TRP A 18 -0.742 -5.689 -2.948 1.00 0.00 N ATOM 274 CA TRP A 18 -0.431 -5.728 -1.471 1.00 0.00 C ATOM 275 C TRP A 18 0.786 -4.863 -1.132 1.00 0.00 C ATOM 276 O TRP A 18 1.920 -5.287 -1.233 1.00 0.00 O ATOM 277 CB TRP A 18 -0.154 -7.202 -1.136 1.00 0.00 C ATOM 278 CG TRP A 18 -0.896 -7.592 0.115 1.00 0.00 C ATOM 279 CD1 TRP A 18 -1.128 -6.781 1.181 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.504 -8.875 0.443 1.00 0.00 C ATOM 281 NE1 TRP A 18 -1.831 -7.495 2.138 1.00 0.00 N ATOM 282 CE2 TRP A 18 -2.091 -8.785 1.729 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.603 -10.099 -0.245 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -2.750 -9.873 2.308 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.268 -11.193 0.334 1.00 0.00 C ATOM 286 CH2 TRP A 18 -2.841 -11.079 1.608 1.00 0.00 C ATOM 0 H TRP A 18 -1.265 -6.496 -3.287 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.262 -5.330 -0.889 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.464 -7.837 -1.966 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.916 -7.358 -0.998 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.816 -5.751 1.268 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.121 -7.112 3.038 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.164 -10.198 -1.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.187 -9.782 3.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.338 -12.126 -0.205 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.352 -11.922 2.048 1.00 0.00 H new ATOM 297 N ASN A 19 0.543 -3.646 -0.746 1.00 0.00 N ATOM 298 CA ASN A 19 1.656 -2.717 -0.407 1.00 0.00 C ATOM 299 C ASN A 19 1.581 -2.359 1.082 1.00 0.00 C ATOM 300 O ASN A 19 0.974 -3.061 1.864 1.00 0.00 O ATOM 301 CB ASN A 19 1.392 -1.471 -1.266 1.00 0.00 C ATOM 302 CG ASN A 19 2.560 -1.199 -2.220 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.370 -1.153 -3.415 1.00 0.00 O ATOM 304 ND2 ASN A 19 3.755 -0.989 -1.751 1.00 0.00 N ATOM 0 H ASN A 19 -0.391 -3.248 -0.649 1.00 0.00 H new ATOM 0 HA ASN A 19 2.641 -3.145 -0.594 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.475 -1.609 -1.839 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.237 -0.607 -0.620 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.525 -0.787 -2.389 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.922 -1.026 -0.745 1.00 0.00 H new ATOM 311 N ALA A 20 2.175 -1.264 1.472 1.00 0.00 N ATOM 312 CA ALA A 20 2.119 -0.840 2.899 1.00 0.00 C ATOM 313 C ALA A 20 1.975 0.675 2.978 1.00 0.00 C ATOM 314 O ALA A 20 2.749 1.415 2.387 1.00 0.00 O ATOM 315 CB ALA A 20 3.448 -1.270 3.512 1.00 0.00 C ATOM 0 H ALA A 20 2.700 -0.641 0.858 1.00 0.00 H new ATOM 0 HA ALA A 20 1.273 -1.284 3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.472 -0.987 4.564 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.556 -2.351 3.425 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.267 -0.780 2.986 1.00 0.00 H new ATOM 321 N CYS A 21 1.004 1.138 3.711 1.00 0.00 N ATOM 322 CA CYS A 21 0.805 2.605 3.858 1.00 0.00 C ATOM 323 C CYS A 21 1.800 3.119 4.895 1.00 0.00 C ATOM 324 O CYS A 21 1.498 3.198 6.069 1.00 0.00 O ATOM 325 CB CYS A 21 -0.645 2.764 4.328 1.00 0.00 C ATOM 326 SG CYS A 21 -1.273 4.390 3.835 1.00 0.00 S ATOM 0 H CYS A 21 0.335 0.559 4.218 1.00 0.00 H new ATOM 0 HA CYS A 21 0.971 3.169 2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.265 1.978 3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.700 2.655 5.411 1.00 0.00 H new ATOM 331 N ALA A 22 2.997 3.432 4.468 1.00 0.00 N ATOM 332 CA ALA A 22 4.037 3.901 5.427 1.00 0.00 C ATOM 333 C ALA A 22 4.296 5.406 5.289 1.00 0.00 C ATOM 334 O ALA A 22 3.892 6.189 6.127 1.00 0.00 O ATOM 335 CB ALA A 22 5.290 3.104 5.062 1.00 0.00 C ATOM 0 H ALA A 22 3.297 3.382 3.495 1.00 0.00 H new ATOM 0 HA ALA A 22 3.728 3.746 6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.108 3.389 5.723 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.089 2.039 5.173 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.568 3.315 4.029 1.00 0.00 H new ATOM 341 N LEU A 23 4.980 5.815 4.249 1.00 0.00 N ATOM 342 CA LEU A 23 5.293 7.272 4.060 1.00 0.00 C ATOM 343 C LEU A 23 4.053 8.034 3.568 1.00 0.00 C ATOM 344 O LEU A 23 4.106 8.763 2.598 1.00 0.00 O ATOM 345 CB LEU A 23 6.403 7.300 2.991 1.00 0.00 C ATOM 346 CG LEU A 23 7.792 7.024 3.610 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.686 6.177 4.883 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.656 6.274 2.594 1.00 0.00 C ATOM 0 H LEU A 23 5.338 5.201 3.517 1.00 0.00 H new ATOM 0 HA LEU A 23 5.602 7.749 4.990 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.190 6.555 2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.410 8.272 2.497 1.00 0.00 H new ATOM 0 HG LEU A 23 8.240 7.983 3.870 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.683 6.004 5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.080 6.703 5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.220 5.221 4.646 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.637 6.077 3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.177 5.330 2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.770 6.880 1.696 1.00 0.00 H new ATOM 360 N GLY A 24 2.936 7.863 4.228 1.00 0.00 N ATOM 361 CA GLY A 24 1.686 8.560 3.799 1.00 0.00 C ATOM 362 C GLY A 24 1.171 7.952 2.480 1.00 0.00 C ATOM 363 O GLY A 24 0.249 8.470 1.876 1.00 0.00 O ATOM 0 H GLY A 24 2.836 7.267 5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.924 8.468 4.573 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.880 9.624 3.667 1.00 0.00 H new ATOM 367 N ILE A 25 1.758 6.861 2.030 1.00 0.00 N ATOM 368 CA ILE A 25 1.308 6.218 0.753 1.00 0.00 C ATOM 369 C ILE A 25 1.654 4.723 0.772 1.00 0.00 C ATOM 370 O ILE A 25 2.233 4.226 1.721 1.00 0.00 O ATOM 371 CB ILE A 25 2.071 6.900 -0.397 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.996 8.010 0.110 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.075 7.502 -1.375 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.679 8.689 -1.073 1.00 0.00 C ATOM 0 H ILE A 25 2.532 6.389 2.497 1.00 0.00 H new ATOM 0 HA ILE A 25 0.230 6.326 0.629 1.00 0.00 H new ATOM 0 HB ILE A 25 2.683 6.141 -0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.424 8.741 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.744 7.594 0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.613 7.986 -2.190 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.438 6.714 -1.777 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.459 8.239 -0.860 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.337 9.479 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.265 7.954 -1.626 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.924 9.120 -1.731 1.00 0.00 H new ATOM 386 N CYS A 26 1.336 4.009 -0.279 1.00 0.00 N ATOM 387 CA CYS A 26 1.676 2.549 -0.322 1.00 0.00 C ATOM 388 C CYS A 26 3.106 2.386 -0.836 1.00 0.00 C ATOM 389 O CYS A 26 3.369 2.622 -1.993 1.00 0.00 O ATOM 390 CB CYS A 26 0.679 1.928 -1.309 1.00 0.00 C ATOM 391 SG CYS A 26 -0.994 2.016 -0.619 1.00 0.00 S ATOM 0 H CYS A 26 0.859 4.369 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 26 1.615 2.073 0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.718 2.456 -2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.947 0.890 -1.508 1.00 0.00 H new ATOM 396 N MET A 27 4.048 2.006 -0.009 1.00 0.00 N ATOM 397 CA MET A 27 5.442 1.876 -0.532 1.00 0.00 C ATOM 398 C MET A 27 6.189 0.667 0.076 1.00 0.00 C ATOM 399 O MET A 27 6.248 -0.368 -0.552 1.00 0.00 O ATOM 400 CB MET A 27 6.124 3.208 -0.201 1.00 0.00 C ATOM 401 CG MET A 27 5.962 4.174 -1.375 1.00 0.00 C ATOM 402 SD MET A 27 7.538 4.328 -2.253 1.00 0.00 S ATOM 403 CE MET A 27 7.537 2.696 -3.033 1.00 0.00 C ATOM 0 H MET A 27 3.919 1.786 0.979 1.00 0.00 H new ATOM 0 HA MET A 27 5.447 1.682 -1.604 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.686 3.638 0.700 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.182 3.045 0.005 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.190 3.812 -2.054 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.638 5.150 -1.014 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.362 2.631 -3.743 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.654 1.928 -2.269 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.594 2.544 -3.558 1.00 0.00 H new ATOM 413 N PRO A 28 6.752 0.823 1.260 1.00 0.00 N ATOM 414 CA PRO A 28 7.513 -0.297 1.889 1.00 0.00 C ATOM 415 C PRO A 28 6.564 -1.399 2.368 1.00 0.00 C ATOM 416 O PRO A 28 6.169 -1.432 3.520 1.00 0.00 O ATOM 417 CB PRO A 28 8.207 0.357 3.071 1.00 0.00 C ATOM 418 CG PRO A 28 7.366 1.549 3.399 1.00 0.00 C ATOM 419 CD PRO A 28 6.736 2.017 2.116 1.00 0.00 C ATOM 0 HA PRO A 28 8.208 -0.773 1.197 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.272 -0.326 3.918 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.226 0.650 2.818 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.601 1.290 4.131 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.974 2.339 3.839 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.721 2.379 2.278 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.299 2.836 1.670 1.00 0.00 H new ATOM 427 N ARG A 29 6.197 -2.288 1.484 1.00 0.00 N ATOM 428 CA ARG A 29 5.257 -3.400 1.852 1.00 0.00 C ATOM 429 C ARG A 29 5.766 -4.185 3.070 1.00 0.00 C ATOM 430 O ARG A 29 6.968 -4.323 3.218 1.00 0.00 O ATOM 431 CB ARG A 29 5.164 -4.298 0.603 1.00 0.00 C ATOM 432 CG ARG A 29 6.476 -5.056 0.395 1.00 0.00 C ATOM 433 CD ARG A 29 6.337 -6.467 0.977 1.00 0.00 C ATOM 434 NE ARG A 29 5.699 -7.288 -0.111 1.00 0.00 N ATOM 435 CZ ARG A 29 5.467 -8.570 0.057 1.00 0.00 C ATOM 436 NH1 ARG A 29 5.725 -9.148 1.199 1.00 0.00 N ATOM 437 NH2 ARG A 29 4.947 -9.268 -0.916 1.00 0.00 N ATOM 438 OXT ARG A 29 4.934 -4.627 3.840 1.00 0.00 O ATOM 0 H ARG A 29 6.508 -2.296 0.513 1.00 0.00 H new ATOM 0 HA ARG A 29 4.278 -3.014 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.342 -5.005 0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.944 -3.690 -0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.715 -5.109 -0.667 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.297 -4.528 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.309 -6.874 1.257 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.722 -6.462 1.877 1.00 0.00 H new ATOM 0 HE ARG A 29 5.443 -6.842 -0.992 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.110 -8.603 1.971 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.541 -10.144 1.319 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.722 -8.818 -1.803 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.766 -10.264 -0.789 1.00 0.00 H new