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= 1.24 (180deg=1.07) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0273 USER MOD Single : A 8 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.061) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.561 K(o=-0.56,f=-11!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -12! C(o=-12!,f=-20!) USER MOD Single : A 27 MET CE :methyl 148:sc= -3.69! (180deg=-5.08!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -9.212 0.548 -4.645 1.00 0.00 N ATOM 11 CA CYS A 2 -7.826 0.270 -4.139 1.00 0.00 C ATOM 12 C CYS A 2 -6.809 1.090 -4.944 1.00 0.00 C ATOM 13 O CYS A 2 -7.092 1.510 -6.048 1.00 0.00 O ATOM 14 CB CYS A 2 -7.610 -1.232 -4.364 1.00 0.00 C ATOM 15 SG CYS A 2 -7.857 -1.620 -6.116 1.00 0.00 S ATOM 0 HA CYS A 2 -7.702 0.540 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.604 -1.516 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.305 -1.806 -3.752 1.00 0.00 H new ATOM 20 N LYS A 3 -5.638 1.330 -4.404 1.00 0.00 N ATOM 21 CA LYS A 3 -4.626 2.135 -5.161 1.00 0.00 C ATOM 22 C LYS A 3 -3.335 1.333 -5.388 1.00 0.00 C ATOM 23 O LYS A 3 -3.280 0.142 -5.145 1.00 0.00 O ATOM 24 CB LYS A 3 -4.332 3.365 -4.293 1.00 0.00 C ATOM 25 CG LYS A 3 -5.637 4.048 -3.863 1.00 0.00 C ATOM 26 CD LYS A 3 -5.582 4.340 -2.363 1.00 0.00 C ATOM 27 CE LYS A 3 -6.820 5.140 -1.936 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.461 6.573 -2.157 1.00 0.00 N ATOM 0 H LYS A 3 -5.341 1.008 -3.483 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.006 2.409 -6.145 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.764 3.067 -3.412 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.713 4.069 -4.849 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.778 4.974 -4.421 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.489 3.407 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.533 3.405 -1.804 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.678 4.901 -2.127 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.693 4.858 -2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.067 4.953 -0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.329 7.135 -2.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.922 6.926 -1.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.881 6.657 -3.016 1.00 0.00 H new ATOM 42 N LEU A 4 -2.303 1.995 -5.856 1.00 0.00 N ATOM 43 CA LEU A 4 -0.997 1.315 -6.118 1.00 0.00 C ATOM 44 C LEU A 4 0.006 1.656 -4.993 1.00 0.00 C ATOM 45 O LEU A 4 -0.291 1.483 -3.823 1.00 0.00 O ATOM 46 CB LEU A 4 -0.538 1.871 -7.480 1.00 0.00 C ATOM 47 CG LEU A 4 -1.345 1.247 -8.629 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.401 -0.268 -8.459 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.767 1.809 -8.634 1.00 0.00 C ATOM 0 H LEU A 4 -2.312 2.992 -6.070 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.074 0.228 -6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.657 2.954 -7.493 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.523 1.665 -7.622 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.858 1.489 -9.574 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.974 -0.705 -9.277 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.389 -0.673 -8.469 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.880 -0.510 -7.510 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.332 1.361 -9.452 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.253 1.577 -7.687 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.730 2.890 -8.767 1.00 0.00 H new ATOM 61 N THR A 5 1.185 2.131 -5.323 1.00 0.00 N ATOM 62 CA THR A 5 2.185 2.467 -4.265 1.00 0.00 C ATOM 63 C THR A 5 2.060 3.942 -3.861 1.00 0.00 C ATOM 64 O THR A 5 1.531 4.259 -2.815 1.00 0.00 O ATOM 65 CB THR A 5 3.572 2.191 -4.892 1.00 0.00 C ATOM 66 OG1 THR A 5 3.427 1.421 -6.090 1.00 0.00 O ATOM 67 CG2 THR A 5 4.457 1.431 -3.895 1.00 0.00 C ATOM 0 H THR A 5 1.495 2.300 -6.280 1.00 0.00 H new ATOM 0 HA THR A 5 2.030 1.875 -3.363 1.00 0.00 H new ATOM 0 HB THR A 5 4.042 3.144 -5.135 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.310 1.253 -6.480 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.431 1.241 -4.345 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.584 2.029 -2.992 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.985 0.483 -3.639 1.00 0.00 H new ATOM 75 N PHE A 6 2.544 4.845 -4.673 1.00 0.00 N ATOM 76 CA PHE A 6 2.475 6.303 -4.324 1.00 0.00 C ATOM 77 C PHE A 6 1.056 6.872 -4.455 1.00 0.00 C ATOM 78 O PHE A 6 0.867 7.993 -4.888 1.00 0.00 O ATOM 79 CB PHE A 6 3.428 6.999 -5.300 1.00 0.00 C ATOM 80 CG PHE A 6 4.839 6.521 -5.045 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.283 6.305 -3.737 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.702 6.291 -6.122 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.585 5.861 -3.507 1.00 0.00 C ATOM 84 CE2 PHE A 6 7.010 5.848 -5.889 1.00 0.00 C ATOM 85 CZ PHE A 6 7.448 5.632 -4.582 1.00 0.00 C ATOM 0 H PHE A 6 2.987 4.638 -5.568 1.00 0.00 H new ATOM 0 HA PHE A 6 2.755 6.462 -3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.138 6.781 -6.328 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.370 8.080 -5.175 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.618 6.482 -2.905 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.359 6.455 -7.133 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.927 5.694 -2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.678 5.674 -6.719 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.455 5.287 -4.401 1.00 0.00 H new ATOM 95 N TRP A 7 0.065 6.130 -4.043 1.00 0.00 N ATOM 96 CA TRP A 7 -1.325 6.642 -4.094 1.00 0.00 C ATOM 97 C TRP A 7 -1.757 6.955 -2.665 1.00 0.00 C ATOM 98 O TRP A 7 -1.823 6.064 -1.839 1.00 0.00 O ATOM 99 CB TRP A 7 -2.157 5.499 -4.661 1.00 0.00 C ATOM 100 CG TRP A 7 -1.861 5.324 -6.113 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.625 5.164 -6.639 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.790 5.269 -7.231 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.733 5.035 -8.008 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.050 5.093 -8.422 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.187 5.363 -7.324 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.674 5.011 -9.663 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -4.826 5.277 -8.575 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.065 5.103 -9.742 1.00 0.00 C ATOM 0 H TRP A 7 0.164 5.185 -3.671 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.435 7.542 -4.699 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.938 4.577 -4.123 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.218 5.706 -4.520 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.297 5.141 -6.078 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.061 4.912 -8.637 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.776 5.502 -6.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.086 4.877 -10.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.902 5.345 -8.637 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.556 5.040 -10.702 1.00 0.00 H new ATOM 119 N LYS A 8 -2.016 8.202 -2.361 1.00 0.00 N ATOM 120 CA LYS A 8 -2.417 8.586 -0.964 1.00 0.00 C ATOM 121 C LYS A 8 -3.343 7.524 -0.360 1.00 0.00 C ATOM 122 O LYS A 8 -4.523 7.452 -0.675 1.00 0.00 O ATOM 123 CB LYS A 8 -3.144 9.931 -1.096 1.00 0.00 C ATOM 124 CG LYS A 8 -2.149 11.021 -1.511 1.00 0.00 C ATOM 125 CD LYS A 8 -1.415 11.556 -0.275 1.00 0.00 C ATOM 126 CE LYS A 8 -0.721 12.882 -0.621 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.773 13.934 -0.491 1.00 0.00 N ATOM 0 H LYS A 8 -1.968 8.978 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.554 8.662 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.941 9.853 -1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.613 10.196 -0.148 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.431 10.617 -2.225 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.675 11.834 -2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.120 11.706 0.543 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.680 10.828 0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.112 13.076 0.054 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.313 12.859 -1.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.609 14.679 -1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.710 13.509 -0.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.734 14.348 0.462 1.00 0.00 H new ATOM 141 N CYS A 9 -2.806 6.683 0.478 1.00 0.00 N ATOM 142 CA CYS A 9 -3.629 5.599 1.089 1.00 0.00 C ATOM 143 C CYS A 9 -3.631 5.719 2.616 1.00 0.00 C ATOM 144 O CYS A 9 -2.768 6.350 3.200 1.00 0.00 O ATOM 145 CB CYS A 9 -2.951 4.302 0.624 1.00 0.00 C ATOM 146 SG CYS A 9 -2.681 3.181 2.024 1.00 0.00 S ATOM 0 H CYS A 9 -1.828 6.699 0.768 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.676 5.641 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.570 3.811 -0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.998 4.534 0.149 1.00 0.00 H new ATOM 151 N LYS A 10 -4.593 5.117 3.262 1.00 0.00 N ATOM 152 CA LYS A 10 -4.666 5.180 4.752 1.00 0.00 C ATOM 153 C LYS A 10 -4.406 3.791 5.364 1.00 0.00 C ATOM 154 O LYS A 10 -3.918 3.682 6.472 1.00 0.00 O ATOM 155 CB LYS A 10 -6.093 5.644 5.066 1.00 0.00 C ATOM 156 CG LYS A 10 -6.340 7.029 4.450 1.00 0.00 C ATOM 157 CD LYS A 10 -7.333 7.814 5.320 1.00 0.00 C ATOM 158 CE LYS A 10 -8.292 8.621 4.429 1.00 0.00 C ATOM 159 NZ LYS A 10 -8.063 10.053 4.789 1.00 0.00 N ATOM 0 H LYS A 10 -5.338 4.580 2.818 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.917 5.854 5.168 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.813 4.927 4.671 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.242 5.684 6.145 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.400 7.575 4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.733 6.923 3.439 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.899 7.127 5.949 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.792 8.485 5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.088 8.445 3.373 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.328 8.333 4.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.686 10.659 4.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.272 10.195 5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.071 10.303 4.603 1.00 0.00 H new ATOM 173 N ASN A 11 -4.737 2.730 4.669 1.00 0.00 N ATOM 174 CA ASN A 11 -4.517 1.363 5.225 1.00 0.00 C ATOM 175 C ASN A 11 -3.519 0.584 4.365 1.00 0.00 C ATOM 176 O ASN A 11 -3.415 0.788 3.178 1.00 0.00 O ATOM 177 CB ASN A 11 -5.895 0.706 5.162 1.00 0.00 C ATOM 178 CG ASN A 11 -5.896 -0.570 5.990 1.00 0.00 C ATOM 179 OD1 ASN A 11 -5.155 -1.493 5.711 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.693 -0.664 7.007 1.00 0.00 N ATOM 0 H ASN A 11 -5.151 2.755 3.737 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.106 1.387 6.234 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.653 1.394 5.536 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.153 0.479 4.128 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.699 -1.512 7.574 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.315 0.110 7.241 1.00 0.00 H new ATOM 187 N LYS A 12 -2.790 -0.320 4.952 1.00 0.00 N ATOM 188 CA LYS A 12 -1.813 -1.114 4.153 1.00 0.00 C ATOM 189 C LYS A 12 -2.536 -2.185 3.314 1.00 0.00 C ATOM 190 O LYS A 12 -1.996 -2.679 2.347 1.00 0.00 O ATOM 191 CB LYS A 12 -0.863 -1.744 5.186 1.00 0.00 C ATOM 192 CG LYS A 12 -1.543 -2.924 5.904 1.00 0.00 C ATOM 193 CD LYS A 12 -0.606 -3.482 6.987 1.00 0.00 C ATOM 194 CE LYS A 12 0.099 -4.744 6.470 1.00 0.00 C ATOM 195 NZ LYS A 12 1.136 -5.064 7.495 1.00 0.00 N ATOM 0 H LYS A 12 -2.826 -0.545 5.946 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.267 -0.498 3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.045 -2.088 4.690 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.562 -0.993 5.916 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.480 -2.597 6.354 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.790 -3.706 5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.133 -2.730 7.263 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.175 -3.716 7.887 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.605 -5.568 6.353 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.552 -4.570 5.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.658 -5.916 7.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.797 -4.266 7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.677 -5.233 8.413 1.00 0.00 H new ATOM 209 N LYS A 13 -3.746 -2.551 3.665 1.00 0.00 N ATOM 210 CA LYS A 13 -4.461 -3.593 2.864 1.00 0.00 C ATOM 211 C LYS A 13 -5.413 -2.962 1.832 1.00 0.00 C ATOM 212 O LYS A 13 -6.071 -3.665 1.090 1.00 0.00 O ATOM 213 CB LYS A 13 -5.217 -4.448 3.893 1.00 0.00 C ATOM 214 CG LYS A 13 -6.600 -3.848 4.196 1.00 0.00 C ATOM 215 CD LYS A 13 -7.282 -4.661 5.305 1.00 0.00 C ATOM 216 CE LYS A 13 -8.700 -5.058 4.866 1.00 0.00 C ATOM 217 NZ LYS A 13 -9.139 -6.105 5.837 1.00 0.00 N ATOM 0 H LYS A 13 -4.263 -2.178 4.461 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.767 -4.196 2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.332 -5.463 3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.636 -4.515 4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.497 -2.808 4.505 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.215 -3.854 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.697 -5.554 5.526 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.327 -4.075 6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.371 -4.200 4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.702 -5.443 3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.100 -6.421 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.487 -6.914 5.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.136 -5.710 6.799 1.00 0.00 H new ATOM 231 N GLU A 14 -5.487 -1.653 1.758 1.00 0.00 N ATOM 232 CA GLU A 14 -6.398 -1.029 0.746 1.00 0.00 C ATOM 233 C GLU A 14 -5.679 -0.840 -0.602 1.00 0.00 C ATOM 234 O GLU A 14 -6.312 -0.603 -1.618 1.00 0.00 O ATOM 235 CB GLU A 14 -6.858 0.312 1.333 1.00 0.00 C ATOM 236 CG GLU A 14 -5.658 1.182 1.702 1.00 0.00 C ATOM 237 CD GLU A 14 -5.992 2.648 1.442 1.00 0.00 C ATOM 238 OE1 GLU A 14 -5.861 3.077 0.314 1.00 0.00 O ATOM 239 OE2 GLU A 14 -6.374 3.321 2.379 1.00 0.00 O ATOM 0 H GLU A 14 -4.966 -1.000 2.343 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.256 -1.671 0.544 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.484 0.835 0.610 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.471 0.136 2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.400 1.038 2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.788 0.887 1.116 1.00 0.00 H new ATOM 246 N CYS A 15 -4.373 -0.969 -0.641 1.00 0.00 N ATOM 247 CA CYS A 15 -3.659 -0.818 -1.949 1.00 0.00 C ATOM 248 C CYS A 15 -3.843 -2.101 -2.778 1.00 0.00 C ATOM 249 O CYS A 15 -3.589 -3.189 -2.305 1.00 0.00 O ATOM 250 CB CYS A 15 -2.185 -0.604 -1.602 1.00 0.00 C ATOM 251 SG CYS A 15 -1.904 1.130 -1.159 1.00 0.00 S ATOM 0 H CYS A 15 -3.779 -1.169 0.163 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.044 0.015 -2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.899 -1.251 -0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.559 -0.878 -2.451 1.00 0.00 H new ATOM 256 N CYS A 16 -4.296 -1.983 -4.005 1.00 0.00 N ATOM 257 CA CYS A 16 -4.513 -3.203 -4.854 1.00 0.00 C ATOM 258 C CYS A 16 -3.202 -3.975 -5.038 1.00 0.00 C ATOM 259 O CYS A 16 -3.155 -5.175 -4.861 1.00 0.00 O ATOM 260 CB CYS A 16 -5.028 -2.694 -6.205 1.00 0.00 C ATOM 261 SG CYS A 16 -6.732 -3.261 -6.441 1.00 0.00 S ATOM 0 H CYS A 16 -4.525 -1.097 -4.456 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.222 -3.887 -4.388 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.986 -1.605 -6.238 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.394 -3.062 -7.012 1.00 0.00 H new ATOM 266 N GLY A 17 -2.139 -3.299 -5.378 1.00 0.00 N ATOM 267 CA GLY A 17 -0.834 -3.996 -5.554 1.00 0.00 C ATOM 268 C GLY A 17 -0.229 -4.230 -4.170 1.00 0.00 C ATOM 269 O GLY A 17 0.683 -3.532 -3.779 1.00 0.00 O ATOM 0 H GLY A 17 -2.118 -2.292 -5.542 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.976 -4.944 -6.072 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.162 -3.395 -6.167 1.00 0.00 H new ATOM 273 N TRP A 18 -0.767 -5.193 -3.433 1.00 0.00 N ATOM 274 CA TRP A 18 -0.294 -5.525 -2.035 1.00 0.00 C ATOM 275 C TRP A 18 0.955 -4.726 -1.638 1.00 0.00 C ATOM 276 O TRP A 18 2.070 -5.086 -1.972 1.00 0.00 O ATOM 277 CB TRP A 18 0.013 -7.028 -2.056 1.00 0.00 C ATOM 278 CG TRP A 18 -0.983 -7.766 -1.220 1.00 0.00 C ATOM 279 CD1 TRP A 18 -1.610 -7.267 -0.129 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.465 -9.131 -1.385 1.00 0.00 C ATOM 281 NE1 TRP A 18 -2.450 -8.238 0.383 1.00 0.00 N ATOM 282 CE2 TRP A 18 -2.395 -9.405 -0.357 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.189 -10.150 -2.315 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.030 -10.642 -0.257 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.828 -11.394 -2.216 1.00 0.00 C ATOM 286 CH2 TRP A 18 -2.745 -11.637 -1.191 1.00 0.00 C ATOM 0 H TRP A 18 -1.538 -5.778 -3.755 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.054 -5.265 -1.298 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.014 -7.399 -3.081 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.020 -7.207 -1.679 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.476 -6.274 0.275 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.039 -8.109 1.206 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.480 -9.973 -3.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.737 -10.828 0.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.610 -12.169 -2.936 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.234 -12.597 -1.122 1.00 0.00 H new ATOM 297 N ASN A 19 0.767 -3.643 -0.936 1.00 0.00 N ATOM 298 CA ASN A 19 1.921 -2.792 -0.518 1.00 0.00 C ATOM 299 C ASN A 19 1.688 -2.271 0.903 1.00 0.00 C ATOM 300 O ASN A 19 0.609 -2.404 1.445 1.00 0.00 O ATOM 301 CB ASN A 19 1.933 -1.649 -1.537 1.00 0.00 C ATOM 302 CG ASN A 19 3.115 -0.723 -1.268 1.00 0.00 C ATOM 303 OD1 ASN A 19 3.065 0.077 -0.370 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.181 -0.794 -2.008 1.00 0.00 N ATOM 0 H ASN A 19 -0.146 -3.306 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 19 2.870 -3.327 -0.500 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.999 -2.052 -2.547 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.000 -1.088 -1.478 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.970 -0.174 -1.827 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.229 -1.470 -2.770 1.00 0.00 H new ATOM 311 N ALA A 20 2.683 -1.685 1.512 1.00 0.00 N ATOM 312 CA ALA A 20 2.516 -1.174 2.900 1.00 0.00 C ATOM 313 C ALA A 20 2.345 0.344 2.916 1.00 0.00 C ATOM 314 O ALA A 20 3.183 1.084 2.430 1.00 0.00 O ATOM 315 CB ALA A 20 3.810 -1.550 3.610 1.00 0.00 C ATOM 0 H ALA A 20 3.607 -1.538 1.105 1.00 0.00 H new ATOM 0 HA ALA A 20 1.630 -1.595 3.375 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.770 -1.208 4.644 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.935 -2.633 3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.653 -1.078 3.104 1.00 0.00 H new ATOM 321 N CYS A 21 1.282 0.811 3.508 1.00 0.00 N ATOM 322 CA CYS A 21 1.067 2.285 3.603 1.00 0.00 C ATOM 323 C CYS A 21 1.925 2.808 4.748 1.00 0.00 C ATOM 324 O CYS A 21 1.670 2.522 5.902 1.00 0.00 O ATOM 325 CB CYS A 21 -0.423 2.479 3.899 1.00 0.00 C ATOM 326 SG CYS A 21 -1.037 3.898 2.953 1.00 0.00 S ATOM 0 H CYS A 21 0.552 0.238 3.931 1.00 0.00 H new ATOM 0 HA CYS A 21 1.341 2.819 2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.979 1.580 3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.576 2.644 4.966 1.00 0.00 H new ATOM 331 N ALA A 22 2.964 3.532 4.439 1.00 0.00 N ATOM 332 CA ALA A 22 3.867 4.032 5.517 1.00 0.00 C ATOM 333 C ALA A 22 4.114 5.541 5.402 1.00 0.00 C ATOM 334 O ALA A 22 3.629 6.315 6.204 1.00 0.00 O ATOM 335 CB ALA A 22 5.176 3.260 5.305 1.00 0.00 C ATOM 0 H ALA A 22 3.228 3.799 3.491 1.00 0.00 H new ATOM 0 HA ALA A 22 3.435 3.878 6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.904 3.564 6.057 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.986 2.190 5.396 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.569 3.476 4.311 1.00 0.00 H new ATOM 341 N LEU A 23 4.885 5.958 4.432 1.00 0.00 N ATOM 342 CA LEU A 23 5.201 7.416 4.280 1.00 0.00 C ATOM 343 C LEU A 23 3.993 8.180 3.711 1.00 0.00 C ATOM 344 O LEU A 23 4.090 8.846 2.698 1.00 0.00 O ATOM 345 CB LEU A 23 6.388 7.459 3.298 1.00 0.00 C ATOM 346 CG LEU A 23 7.721 7.056 3.982 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.482 6.190 5.230 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.572 6.255 2.991 1.00 0.00 C ATOM 0 H LEU A 23 5.313 5.351 3.733 1.00 0.00 H new ATOM 0 HA LEU A 23 5.439 7.887 5.234 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.192 6.788 2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.481 8.463 2.885 1.00 0.00 H new ATOM 0 HG LEU A 23 8.229 7.971 4.288 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.440 5.929 5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.882 6.747 5.950 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.954 5.280 4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.510 5.969 3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.031 5.359 2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.781 6.867 2.114 1.00 0.00 H new ATOM 360 N GLY A 24 2.850 8.080 4.349 1.00 0.00 N ATOM 361 CA GLY A 24 1.626 8.787 3.845 1.00 0.00 C ATOM 362 C GLY A 24 1.113 8.124 2.548 1.00 0.00 C ATOM 363 O GLY A 24 0.166 8.588 1.944 1.00 0.00 O ATOM 0 H GLY A 24 2.711 7.537 5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.846 8.763 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.856 9.836 3.658 1.00 0.00 H new ATOM 367 N ILE A 25 1.736 7.057 2.110 1.00 0.00 N ATOM 368 CA ILE A 25 1.298 6.367 0.853 1.00 0.00 C ATOM 369 C ILE A 25 1.730 4.905 0.932 1.00 0.00 C ATOM 370 O ILE A 25 2.314 4.483 1.917 1.00 0.00 O ATOM 371 CB ILE A 25 2.043 7.051 -0.319 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.678 8.382 0.108 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.070 7.316 -1.464 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.310 9.060 -1.105 1.00 0.00 C ATOM 0 H ILE A 25 2.538 6.629 2.574 1.00 0.00 H new ATOM 0 HA ILE A 25 0.218 6.424 0.717 1.00 0.00 H new ATOM 0 HB ILE A 25 2.837 6.377 -0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.922 9.032 0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.433 8.207 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.599 7.798 -2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.647 6.372 -1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.268 7.968 -1.117 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.760 10.005 -0.800 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.078 8.411 -1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.543 9.249 -1.857 1.00 0.00 H new ATOM 386 N CYS A 26 1.505 4.138 -0.104 1.00 0.00 N ATOM 387 CA CYS A 26 1.970 2.718 -0.080 1.00 0.00 C ATOM 388 C CYS A 26 3.415 2.705 -0.578 1.00 0.00 C ATOM 389 O CYS A 26 3.703 3.193 -1.655 1.00 0.00 O ATOM 390 CB CYS A 26 1.031 1.942 -1.020 1.00 0.00 C ATOM 391 SG CYS A 26 -0.226 1.086 -0.032 1.00 0.00 S ATOM 0 H CYS A 26 1.025 4.428 -0.956 1.00 0.00 H new ATOM 0 HA CYS A 26 1.945 2.263 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.555 2.625 -1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.600 1.223 -1.609 1.00 0.00 H new ATOM 396 N MET A 27 4.334 2.181 0.189 1.00 0.00 N ATOM 397 CA MET A 27 5.754 2.193 -0.269 1.00 0.00 C ATOM 398 C MET A 27 6.528 0.935 0.193 1.00 0.00 C ATOM 399 O MET A 27 6.803 0.068 -0.617 1.00 0.00 O ATOM 400 CB MET A 27 6.340 3.479 0.335 1.00 0.00 C ATOM 401 CG MET A 27 5.938 4.691 -0.504 1.00 0.00 C ATOM 402 SD MET A 27 7.144 6.014 -0.249 1.00 0.00 S ATOM 403 CE MET A 27 5.965 7.371 -0.054 1.00 0.00 C ATOM 0 H MET A 27 4.167 1.751 1.099 1.00 0.00 H new ATOM 0 HA MET A 27 5.831 2.176 -1.356 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.985 3.603 1.358 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.426 3.405 0.381 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.894 4.420 -1.559 1.00 0.00 H new ATOM 0 HG3 MET A 27 4.942 5.031 -0.221 1.00 0.00 H new ATOM 0 HE1 MET A 27 6.373 8.112 0.634 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.783 7.837 -1.023 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.027 6.984 0.345 1.00 0.00 H new ATOM 413 N PRO A 28 6.881 0.881 1.465 1.00 0.00 N ATOM 414 CA PRO A 28 7.661 -0.276 1.998 1.00 0.00 C ATOM 415 C PRO A 28 6.790 -1.541 2.110 1.00 0.00 C ATOM 416 O PRO A 28 6.489 -2.006 3.197 1.00 0.00 O ATOM 417 CB PRO A 28 8.107 0.209 3.380 1.00 0.00 C ATOM 418 CG PRO A 28 7.090 1.226 3.778 1.00 0.00 C ATOM 419 CD PRO A 28 6.594 1.870 2.512 1.00 0.00 C ATOM 0 HA PRO A 28 8.493 -0.558 1.352 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.143 -0.614 4.094 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.106 0.643 3.343 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.268 0.758 4.320 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.528 1.970 4.443 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.528 2.091 2.569 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.105 2.813 2.319 1.00 0.00 H new ATOM 427 N ARG A 29 6.392 -2.097 0.991 1.00 0.00 N ATOM 428 CA ARG A 29 5.533 -3.327 0.999 1.00 0.00 C ATOM 429 C ARG A 29 6.197 -4.470 1.773 1.00 0.00 C ATOM 430 O ARG A 29 7.367 -4.729 1.547 1.00 0.00 O ATOM 431 CB ARG A 29 5.338 -3.703 -0.479 1.00 0.00 C ATOM 432 CG ARG A 29 6.696 -3.873 -1.178 1.00 0.00 C ATOM 433 CD ARG A 29 6.913 -2.732 -2.174 1.00 0.00 C ATOM 434 NE ARG A 29 8.397 -2.558 -2.238 1.00 0.00 N ATOM 435 CZ ARG A 29 9.153 -3.406 -2.904 1.00 0.00 C ATOM 436 NH1 ARG A 29 8.615 -4.409 -3.543 1.00 0.00 N ATOM 437 NH2 ARG A 29 10.450 -3.251 -2.915 1.00 0.00 N ATOM 438 OXT ARG A 29 5.518 -5.070 2.584 1.00 0.00 O ATOM 0 H ARG A 29 6.627 -1.748 0.062 1.00 0.00 H new ATOM 0 HA ARG A 29 4.582 -3.142 1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.767 -4.629 -0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.758 -2.930 -0.983 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.497 -3.880 -0.439 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.731 -4.832 -1.696 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.501 -2.978 -3.153 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.421 -1.818 -1.841 1.00 0.00 H new ATOM 0 HE ARG A 29 8.831 -1.769 -1.758 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.603 -4.539 -3.528 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.206 -5.062 -4.057 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.875 -2.474 -2.408 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.038 -3.907 -3.430 1.00 0.00 H new