USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.68 X(o=-1.7,f=-1.8) USER MOD Single : A 12 ASN : amide:sc= -0.66 K(o=-0.66,f=-4.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.0095) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 MET CE :methyl 150:sc= -1.91! (180deg=-3.67!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -8.369 8.454 -1.952 1.00 0.00 N ATOM 59 CA CYS A 5 -9.048 7.540 -1.040 1.00 0.00 C ATOM 60 C CYS A 5 -10.493 7.313 -1.471 1.00 0.00 C ATOM 61 O CYS A 5 -11.365 7.052 -0.641 1.00 0.00 O ATOM 62 CB CYS A 5 -9.009 8.089 0.387 1.00 0.00 C ATOM 63 SG CYS A 5 -7.481 7.693 1.296 1.00 0.00 S ATOM 0 HA CYS A 5 -8.526 6.584 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.127 9.172 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.861 7.693 0.940 1.00 0.00 H new ATOM 68 N ILE A 6 -10.742 7.413 -2.772 1.00 0.00 N ATOM 69 CA ILE A 6 -12.083 7.219 -3.311 1.00 0.00 C ATOM 70 C ILE A 6 -12.214 5.850 -3.972 1.00 0.00 C ATOM 71 O ILE A 6 -13.282 5.237 -3.947 1.00 0.00 O ATOM 72 CB ILE A 6 -12.442 8.315 -4.335 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.896 8.167 -4.792 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.498 8.263 -5.527 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.899 8.736 -3.813 1.00 0.00 C ATOM 0 H ILE A 6 -10.033 7.627 -3.473 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.776 7.281 -2.472 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.331 9.286 -3.853 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.018 8.664 -5.754 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.113 7.110 -4.949 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.767 9.044 -6.239 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.474 8.419 -5.187 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.576 7.289 -6.010 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.907 8.596 -4.202 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.805 8.223 -2.856 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.708 9.800 -3.674 1.00 0.00 H new ATOM 87 N SER A 7 -11.123 5.378 -4.564 1.00 0.00 N ATOM 88 CA SER A 7 -11.116 4.082 -5.236 1.00 0.00 C ATOM 89 C SER A 7 -10.132 3.115 -4.576 1.00 0.00 C ATOM 90 O SER A 7 -10.161 1.913 -4.846 1.00 0.00 O ATOM 91 CB SER A 7 -10.762 4.255 -6.713 1.00 0.00 C ATOM 92 OG SER A 7 -11.778 4.963 -7.402 1.00 0.00 O ATOM 0 H SER A 7 -10.231 5.873 -4.593 1.00 0.00 H new ATOM 0 HA SER A 7 -12.117 3.658 -5.151 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.817 4.790 -6.803 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.620 3.277 -7.173 1.00 0.00 H new ATOM 0 HG SER A 7 -11.527 5.062 -8.344 1.00 0.00 H new ATOM 98 N ASN A 8 -9.261 3.639 -3.716 1.00 0.00 N ATOM 99 CA ASN A 8 -8.274 2.811 -3.031 1.00 0.00 C ATOM 100 C ASN A 8 -7.334 2.145 -4.034 1.00 0.00 C ATOM 101 O ASN A 8 -7.665 1.109 -4.611 1.00 0.00 O ATOM 102 CB ASN A 8 -8.972 1.745 -2.183 1.00 0.00 C ATOM 103 CG ASN A 8 -9.346 2.255 -0.806 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.242 3.085 -0.660 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.658 1.758 0.216 1.00 0.00 N ATOM 0 H ASN A 8 -9.219 4.630 -3.478 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.684 3.455 -2.379 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.871 1.406 -2.698 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.317 0.880 -2.081 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.865 2.063 1.167 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.923 1.071 0.050 1.00 0.00 H new ATOM 112 N PRO A 9 -6.145 2.733 -4.260 1.00 0.00 N ATOM 113 CA PRO A 9 -5.162 2.187 -5.204 1.00 0.00 C ATOM 114 C PRO A 9 -4.594 0.844 -4.750 1.00 0.00 C ATOM 115 O PRO A 9 -3.946 0.142 -5.528 1.00 0.00 O ATOM 116 CB PRO A 9 -4.061 3.249 -5.236 1.00 0.00 C ATOM 117 CG PRO A 9 -4.197 3.981 -3.947 1.00 0.00 C ATOM 118 CD PRO A 9 -5.664 3.972 -3.621 1.00 0.00 C ATOM 0 HA PRO A 9 -5.609 1.989 -6.178 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.075 2.793 -5.329 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.184 3.920 -6.086 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.619 3.497 -3.160 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.823 5.001 -4.036 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.837 3.963 -2.545 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.170 4.852 -4.018 1.00 0.00 H new ATOM 126 N CYS A 10 -4.838 0.487 -3.490 1.00 0.00 N ATOM 127 CA CYS A 10 -4.347 -0.776 -2.948 1.00 0.00 C ATOM 128 C CYS A 10 -4.823 -1.951 -3.797 1.00 0.00 C ATOM 129 O CYS A 10 -5.585 -1.773 -4.748 1.00 0.00 O ATOM 130 CB CYS A 10 -4.814 -0.953 -1.501 1.00 0.00 C ATOM 131 SG CYS A 10 -4.542 0.504 -0.441 1.00 0.00 S ATOM 0 H CYS A 10 -5.370 1.053 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.257 -0.753 -2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.877 -1.194 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.294 -1.806 -1.066 1.00 0.00 H new ATOM 136 N GLN A 11 -4.367 -3.151 -3.453 1.00 0.00 N ATOM 137 CA GLN A 11 -4.747 -4.352 -4.189 1.00 0.00 C ATOM 138 C GLN A 11 -5.800 -5.150 -3.430 1.00 0.00 C ATOM 139 O GLN A 11 -6.900 -5.383 -3.929 1.00 0.00 O ATOM 140 CB GLN A 11 -3.520 -5.227 -4.444 1.00 0.00 C ATOM 141 CG GLN A 11 -3.527 -5.901 -5.806 1.00 0.00 C ATOM 142 CD GLN A 11 -3.795 -7.392 -5.719 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.731 -7.827 -5.049 1.00 0.00 O ATOM 144 NE2 GLN A 11 -2.971 -8.182 -6.399 1.00 0.00 N ATOM 0 H GLN A 11 -3.735 -3.318 -2.670 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.172 -4.040 -5.143 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.623 -4.615 -4.355 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.462 -5.992 -3.670 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.287 -5.435 -6.434 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.566 -5.736 -6.293 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.208 -7.777 -6.941 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.102 -9.193 -6.379 1.00 0.00 H new ATOM 153 N ASN A 12 -5.448 -5.566 -2.222 1.00 0.00 N ATOM 154 CA ASN A 12 -6.352 -6.342 -1.384 1.00 0.00 C ATOM 155 C ASN A 12 -7.203 -5.413 -0.513 1.00 0.00 C ATOM 156 O ASN A 12 -7.572 -4.320 -0.943 1.00 0.00 O ATOM 157 CB ASN A 12 -5.547 -7.324 -0.524 1.00 0.00 C ATOM 158 CG ASN A 12 -4.737 -6.629 0.554 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.190 -6.480 1.689 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.530 -6.199 0.202 1.00 0.00 N ATOM 0 H ASN A 12 -4.539 -5.378 -1.799 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.028 -6.914 -2.019 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -6.228 -8.036 -0.059 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.876 -7.897 -1.165 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.939 -5.724 0.884 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.195 -6.344 -0.750 1.00 0.00 H new ATOM 167 N ASP A 13 -7.517 -5.843 0.708 1.00 0.00 N ATOM 168 CA ASP A 13 -8.324 -5.036 1.614 1.00 0.00 C ATOM 169 C ASP A 13 -7.441 -4.128 2.464 1.00 0.00 C ATOM 170 O ASP A 13 -7.568 -4.087 3.689 1.00 0.00 O ATOM 171 CB ASP A 13 -9.172 -5.936 2.515 1.00 0.00 C ATOM 172 CG ASP A 13 -10.360 -6.531 1.783 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.164 -7.066 0.671 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.484 -6.463 2.323 1.00 0.00 O ATOM 0 H ASP A 13 -7.225 -6.743 1.089 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.985 -4.411 1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.551 -6.741 2.909 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.526 -5.360 3.370 1.00 0.00 H new ATOM 179 N ALA A 14 -6.544 -3.399 1.806 1.00 0.00 N ATOM 180 CA ALA A 14 -5.640 -2.491 2.498 1.00 0.00 C ATOM 181 C ALA A 14 -6.238 -1.092 2.597 1.00 0.00 C ATOM 182 O ALA A 14 -7.125 -0.729 1.824 1.00 0.00 O ATOM 183 CB ALA A 14 -4.296 -2.444 1.788 1.00 0.00 C ATOM 0 H ALA A 14 -6.425 -3.421 0.793 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.491 -2.866 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.630 -1.762 2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.857 -3.442 1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.437 -2.095 0.765 1.00 0.00 H new ATOM 189 N THR A 15 -5.746 -0.310 3.552 1.00 0.00 N ATOM 190 CA THR A 15 -6.231 1.051 3.751 1.00 0.00 C ATOM 191 C THR A 15 -5.423 2.043 2.921 1.00 0.00 C ATOM 192 O THR A 15 -4.328 1.730 2.455 1.00 0.00 O ATOM 193 CB THR A 15 -6.158 1.430 5.232 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.372 0.294 6.051 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.171 2.480 5.631 1.00 0.00 C ATOM 0 H THR A 15 -5.012 -0.595 4.200 1.00 0.00 H new ATOM 0 HA THR A 15 -7.270 1.091 3.423 1.00 0.00 H new ATOM 0 HB THR A 15 -5.158 1.839 5.377 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.320 0.556 6.994 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.065 2.703 6.693 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.002 3.387 5.051 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.177 2.108 5.437 1.00 0.00 H new ATOM 203 N CYS A 16 -5.971 3.241 2.741 1.00 0.00 N ATOM 204 CA CYS A 16 -5.300 4.279 1.967 1.00 0.00 C ATOM 205 C CYS A 16 -4.705 5.342 2.884 1.00 0.00 C ATOM 206 O CYS A 16 -5.319 5.733 3.877 1.00 0.00 O ATOM 207 CB CYS A 16 -6.280 4.925 0.986 1.00 0.00 C ATOM 208 SG CYS A 16 -7.704 5.735 1.784 1.00 0.00 S ATOM 0 H CYS A 16 -6.877 3.516 3.120 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.489 3.814 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.745 5.662 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.647 4.162 0.300 1.00 0.00 H new ATOM 213 N LEU A 17 -3.508 5.807 2.544 1.00 0.00 N ATOM 214 CA LEU A 17 -2.830 6.825 3.338 1.00 0.00 C ATOM 215 C LEU A 17 -2.078 7.802 2.441 1.00 0.00 C ATOM 216 O LEU A 17 -0.950 7.538 2.026 1.00 0.00 O ATOM 217 CB LEU A 17 -1.860 6.170 4.324 1.00 0.00 C ATOM 218 CG LEU A 17 -1.513 7.018 5.550 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.040 6.133 6.693 1.00 0.00 C ATOM 220 CD2 LEU A 17 -0.452 8.050 5.197 1.00 0.00 C ATOM 0 H LEU A 17 -2.987 5.495 1.724 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.585 7.379 3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.291 5.228 4.663 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.938 5.927 3.796 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.411 7.544 5.874 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.798 6.752 7.556 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.830 5.431 6.960 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.153 5.581 6.382 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.216 8.645 6.079 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.448 7.542 4.850 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.827 8.703 4.409 1.00 0.00 H new ATOM 232 N ASP A 18 -2.709 8.934 2.146 1.00 0.00 N ATOM 233 CA ASP A 18 -2.099 9.952 1.299 1.00 0.00 C ATOM 234 C ASP A 18 -2.140 11.318 1.975 1.00 0.00 C ATOM 235 O ASP A 18 -3.179 11.742 2.481 1.00 0.00 O ATOM 236 CB ASP A 18 -2.812 10.017 -0.052 1.00 0.00 C ATOM 237 CG ASP A 18 -1.983 10.720 -1.111 1.00 0.00 C ATOM 238 OD1 ASP A 18 -1.030 11.436 -0.739 1.00 0.00 O ATOM 239 OD2 ASP A 18 -2.290 10.555 -2.310 1.00 0.00 O ATOM 0 H ASP A 18 -3.643 9.169 2.481 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.057 9.677 1.138 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.042 9.006 -0.387 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.762 10.538 0.067 1.00 0.00 H new ATOM 244 N GLN A 19 -1.000 12.003 1.980 1.00 0.00 N ATOM 245 CA GLN A 19 -0.904 13.323 2.593 1.00 0.00 C ATOM 246 C GLN A 19 -0.597 14.389 1.546 1.00 0.00 C ATOM 247 O GLN A 19 -1.470 15.168 1.164 1.00 0.00 O ATOM 248 CB GLN A 19 0.178 13.328 3.674 1.00 0.00 C ATOM 249 CG GLN A 19 -0.159 12.461 4.877 1.00 0.00 C ATOM 250 CD GLN A 19 0.119 13.157 6.195 1.00 0.00 C ATOM 251 OE1 GLN A 19 0.854 12.645 7.038 1.00 0.00 O ATOM 252 NE2 GLN A 19 -0.471 14.333 6.378 1.00 0.00 N ATOM 0 H GLN A 19 -0.131 11.666 1.567 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.866 13.555 3.050 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.116 12.983 3.239 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.340 14.352 4.009 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.211 12.180 4.834 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.420 11.539 4.829 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.073 14.720 5.651 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.322 14.849 7.245 1.00 0.00 H new ATOM 261 N ILE A 20 0.650 14.416 1.085 1.00 0.00 N ATOM 262 CA ILE A 20 1.072 15.384 0.081 1.00 0.00 C ATOM 263 C ILE A 20 2.062 14.763 -0.900 1.00 0.00 C ATOM 264 O ILE A 20 3.257 15.056 -0.864 1.00 0.00 O ATOM 265 CB ILE A 20 1.717 16.624 0.732 1.00 0.00 C ATOM 266 CG1 ILE A 20 2.751 16.200 1.778 1.00 0.00 C ATOM 267 CG2 ILE A 20 0.652 17.509 1.361 1.00 0.00 C ATOM 268 CD1 ILE A 20 3.510 17.361 2.382 1.00 0.00 C ATOM 0 H ILE A 20 1.385 13.778 1.391 1.00 0.00 H new ATOM 0 HA ILE A 20 0.176 15.692 -0.459 1.00 0.00 H new ATOM 0 HB ILE A 20 2.226 17.197 -0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.247 15.652 2.574 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.461 15.512 1.318 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.125 18.380 1.816 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.049 17.836 0.593 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.116 16.946 2.125 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.225 16.987 3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.042 17.896 1.596 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.810 18.038 2.872 1.00 0.00 H new ATOM 280 N GLY A 21 1.555 13.904 -1.778 1.00 0.00 N ATOM 281 CA GLY A 21 2.407 13.253 -2.756 1.00 0.00 C ATOM 282 C GLY A 21 2.812 11.854 -2.336 1.00 0.00 C ATOM 283 O GLY A 21 3.041 10.987 -3.179 1.00 0.00 O ATOM 0 H GLY A 21 0.569 13.647 -1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.886 13.205 -3.712 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.302 13.855 -2.911 1.00 0.00 H new ATOM 287 N GLU A 22 2.900 11.633 -1.028 1.00 0.00 N ATOM 288 CA GLU A 22 3.280 10.329 -0.497 1.00 0.00 C ATOM 289 C GLU A 22 2.050 9.455 -0.274 1.00 0.00 C ATOM 290 O GLU A 22 1.044 9.911 0.270 1.00 0.00 O ATOM 291 CB GLU A 22 4.049 10.494 0.815 1.00 0.00 C ATOM 292 CG GLU A 22 4.937 9.306 1.153 1.00 0.00 C ATOM 293 CD GLU A 22 6.062 9.673 2.101 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.938 10.470 1.703 1.00 0.00 O ATOM 295 OE2 GLU A 22 6.068 9.163 3.241 1.00 0.00 O ATOM 0 H GLU A 22 2.713 12.340 -0.317 1.00 0.00 H new ATOM 0 HA GLU A 22 3.924 9.839 -1.227 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.664 11.392 0.756 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.338 10.648 1.627 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.330 8.519 1.601 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.359 8.899 0.234 1.00 0.00 H new ATOM 302 N PHE A 23 2.137 8.200 -0.696 1.00 0.00 N ATOM 303 CA PHE A 23 1.030 7.263 -0.543 1.00 0.00 C ATOM 304 C PHE A 23 1.523 5.915 -0.026 1.00 0.00 C ATOM 305 O PHE A 23 2.585 5.438 -0.423 1.00 0.00 O ATOM 306 CB PHE A 23 0.304 7.078 -1.875 1.00 0.00 C ATOM 307 CG PHE A 23 -1.090 6.537 -1.728 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.301 5.243 -1.282 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.188 7.325 -2.035 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.582 4.744 -1.145 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.471 6.830 -1.900 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.668 5.539 -1.455 1.00 0.00 C ATOM 0 H PHE A 23 2.963 7.807 -1.147 1.00 0.00 H new ATOM 0 HA PHE A 23 0.335 7.678 0.187 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.260 8.037 -2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.883 6.402 -2.504 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.455 4.617 -1.039 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.039 8.336 -2.383 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.734 3.733 -0.796 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.319 7.453 -2.143 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.670 5.151 -1.349 1.00 0.00 H new ATOM 322 N GLN A 24 0.742 5.307 0.860 1.00 0.00 N ATOM 323 CA GLN A 24 1.097 4.012 1.430 1.00 0.00 C ATOM 324 C GLN A 24 -0.152 3.211 1.785 1.00 0.00 C ATOM 325 O GLN A 24 -1.070 3.725 2.425 1.00 0.00 O ATOM 326 CB GLN A 24 1.970 4.203 2.674 1.00 0.00 C ATOM 327 CG GLN A 24 3.432 3.850 2.450 1.00 0.00 C ATOM 328 CD GLN A 24 4.289 4.115 3.673 1.00 0.00 C ATOM 329 OE1 GLN A 24 4.491 3.233 4.507 1.00 0.00 O ATOM 330 NE2 GLN A 24 4.799 5.335 3.784 1.00 0.00 N ATOM 0 H GLN A 24 -0.141 5.690 1.199 1.00 0.00 H new ATOM 0 HA GLN A 24 1.660 3.454 0.682 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.901 5.241 3.000 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.576 3.588 3.483 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.510 2.798 2.177 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.817 4.427 1.609 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.605 6.036 3.068 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.385 5.572 4.585 1.00 0.00 H new ATOM 339 N CYS A 25 -0.180 1.950 1.363 1.00 0.00 N ATOM 340 CA CYS A 25 -1.316 1.078 1.637 1.00 0.00 C ATOM 341 C CYS A 25 -1.032 0.174 2.832 1.00 0.00 C ATOM 342 O CYS A 25 0.005 -0.486 2.888 1.00 0.00 O ATOM 343 CB CYS A 25 -1.639 0.222 0.409 1.00 0.00 C ATOM 344 SG CYS A 25 -2.638 1.072 -0.858 1.00 0.00 S ATOM 0 H CYS A 25 0.571 1.510 0.831 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.174 1.708 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.705 -0.109 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.170 -0.672 0.734 1.00 0.00 H new ATOM 349 N ILE A 26 -1.962 0.139 3.781 1.00 0.00 N ATOM 350 CA ILE A 26 -1.808 -0.696 4.966 1.00 0.00 C ATOM 351 C ILE A 26 -2.396 -2.080 4.723 1.00 0.00 C ATOM 352 O ILE A 26 -3.575 -2.213 4.397 1.00 0.00 O ATOM 353 CB ILE A 26 -2.487 -0.070 6.198 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.077 1.395 6.347 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.129 -0.858 7.449 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.600 1.587 6.616 1.00 0.00 C ATOM 0 H ILE A 26 -2.828 0.678 3.753 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.739 -0.777 5.163 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.568 -0.109 6.061 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.345 1.933 5.438 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.647 1.842 7.161 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.614 -0.407 8.314 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.467 -1.888 7.339 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.048 -0.844 7.591 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.383 2.651 6.710 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.330 1.078 7.541 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.023 1.170 5.791 1.00 0.00 H new ATOM 368 N CYS A 27 -1.566 -3.106 4.869 1.00 0.00 N ATOM 369 CA CYS A 27 -2.006 -4.478 4.646 1.00 0.00 C ATOM 370 C CYS A 27 -1.686 -5.368 5.845 1.00 0.00 C ATOM 371 O CYS A 27 -1.355 -4.878 6.926 1.00 0.00 O ATOM 372 CB CYS A 27 -1.342 -5.034 3.385 1.00 0.00 C ATOM 373 SG CYS A 27 0.478 -4.969 3.419 1.00 0.00 S ATOM 0 H CYS A 27 -0.587 -3.014 5.140 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.088 -4.472 4.516 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.656 -6.069 3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.700 -4.474 2.521 1.00 0.00 H new ATOM 378 N MET A 28 -1.798 -6.679 5.647 1.00 0.00 N ATOM 379 CA MET A 28 -1.531 -7.646 6.706 1.00 0.00 C ATOM 380 C MET A 28 -0.062 -8.066 6.718 1.00 0.00 C ATOM 381 O MET A 28 0.439 -8.602 5.730 1.00 0.00 O ATOM 382 CB MET A 28 -2.412 -8.883 6.517 1.00 0.00 C ATOM 383 CG MET A 28 -2.405 -9.831 7.707 1.00 0.00 C ATOM 384 SD MET A 28 -3.023 -9.068 9.219 1.00 0.00 S ATOM 385 CE MET A 28 -1.781 -9.600 10.396 1.00 0.00 C ATOM 0 H MET A 28 -2.073 -7.097 4.758 1.00 0.00 H new ATOM 0 HA MET A 28 -1.761 -7.170 7.659 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.436 -8.562 6.326 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.077 -9.424 5.632 1.00 0.00 H new ATOM 0 HG2 MET A 28 -3.014 -10.704 7.472 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.388 -10.187 7.875 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.682 -8.852 11.183 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.080 -10.552 10.835 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.825 -9.720 9.887 1.00 0.00 H new ATOM 395 N PRO A 29 0.649 -7.834 7.842 1.00 0.00 N ATOM 396 CA PRO A 29 2.058 -8.197 7.988 1.00 0.00 C ATOM 397 C PRO A 29 2.420 -9.473 7.231 1.00 0.00 C ATOM 398 O PRO A 29 2.226 -10.581 7.730 1.00 0.00 O ATOM 399 CB PRO A 29 2.184 -8.416 9.492 1.00 0.00 C ATOM 400 CG PRO A 29 1.199 -7.475 10.107 1.00 0.00 C ATOM 401 CD PRO A 29 0.133 -7.201 9.070 1.00 0.00 C ATOM 0 HA PRO A 29 2.727 -7.438 7.582 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.962 -9.449 9.760 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.197 -8.208 9.837 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.760 -7.911 11.004 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.689 -6.549 10.409 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.827 -7.626 9.364 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.022 -6.131 8.931 1.00 0.00 H new ATOM 409 N GLY A 30 2.936 -9.305 6.019 1.00 0.00 N ATOM 410 CA GLY A 30 3.309 -10.445 5.203 1.00 0.00 C ATOM 411 C GLY A 30 3.009 -10.229 3.730 1.00 0.00 C ATOM 412 O GLY A 30 3.476 -10.984 2.878 1.00 0.00 O ATOM 0 H GLY A 30 3.103 -8.397 5.586 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.373 -10.645 5.328 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.776 -11.329 5.553 1.00 0.00 H new ATOM 416 N TYR A 31 2.232 -9.191 3.429 1.00 0.00 N ATOM 417 CA TYR A 31 1.875 -8.874 2.052 1.00 0.00 C ATOM 418 C TYR A 31 2.905 -7.929 1.439 1.00 0.00 C ATOM 419 O TYR A 31 2.964 -6.749 1.786 1.00 0.00 O ATOM 420 CB TYR A 31 0.484 -8.236 2.000 1.00 0.00 C ATOM 421 CG TYR A 31 -0.650 -9.234 2.095 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.927 -10.098 1.045 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.444 -9.309 3.233 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.964 -11.010 1.124 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.482 -10.219 3.320 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.737 -11.066 2.263 1.00 0.00 C ATOM 427 OH TYR A 31 -3.769 -11.972 2.345 1.00 0.00 O ATOM 0 H TYR A 31 1.838 -8.555 4.123 1.00 0.00 H new ATOM 0 HA TYR A 31 1.862 -9.799 1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.393 -7.518 2.815 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.386 -7.676 1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.323 -10.058 0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.247 -8.646 4.063 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.167 -11.675 0.297 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.090 -10.266 4.212 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.214 -11.883 3.214 1.00 0.00 H new ATOM 437 N GLU A 32 3.724 -8.459 0.534 1.00 0.00 N ATOM 438 CA GLU A 32 4.760 -7.666 -0.118 1.00 0.00 C ATOM 439 C GLU A 32 4.239 -7.013 -1.395 1.00 0.00 C ATOM 440 O GLU A 32 3.056 -7.111 -1.718 1.00 0.00 O ATOM 441 CB GLU A 32 5.972 -8.542 -0.438 1.00 0.00 C ATOM 442 CG GLU A 32 7.304 -7.827 -0.273 1.00 0.00 C ATOM 443 CD GLU A 32 8.086 -7.741 -1.570 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.026 -8.702 -2.364 1.00 0.00 O ATOM 445 OE2 GLU A 32 8.758 -6.712 -1.790 1.00 0.00 O ATOM 0 H GLU A 32 3.690 -9.434 0.236 1.00 0.00 H new ATOM 0 HA GLU A 32 5.058 -6.875 0.570 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.957 -9.418 0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.888 -8.903 -1.463 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.127 -6.821 0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.902 -8.349 0.473 1.00 0.00 H new ATOM 452 N GLY A 33 5.135 -6.346 -2.116 1.00 0.00 N ATOM 453 CA GLY A 33 4.756 -5.681 -3.350 1.00 0.00 C ATOM 454 C GLY A 33 4.772 -4.170 -3.221 1.00 0.00 C ATOM 455 O GLY A 33 5.307 -3.630 -2.252 1.00 0.00 O ATOM 0 H GLY A 33 6.120 -6.254 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.437 -5.982 -4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.758 -6.007 -3.644 1.00 0.00 H new ATOM 459 N VAL A 34 4.183 -3.486 -4.196 1.00 0.00 N ATOM 460 CA VAL A 34 4.131 -2.029 -4.182 1.00 0.00 C ATOM 461 C VAL A 34 2.878 -1.542 -3.462 1.00 0.00 C ATOM 462 O VAL A 34 2.886 -0.495 -2.816 1.00 0.00 O ATOM 463 CB VAL A 34 4.155 -1.446 -5.608 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.460 -1.799 -6.306 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.960 -1.941 -6.413 1.00 0.00 C ATOM 0 H VAL A 34 3.735 -3.917 -5.005 1.00 0.00 H new ATOM 0 HA VAL A 34 5.017 -1.682 -3.650 1.00 0.00 H new ATOM 0 HB VAL A 34 4.088 -0.360 -5.536 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.460 -1.379 -7.312 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.297 -1.388 -5.742 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.559 -2.883 -6.365 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.997 -1.517 -7.417 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.990 -3.029 -6.477 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.037 -1.632 -5.922 1.00 0.00 H new ATOM 475 N TYR A 35 1.806 -2.319 -3.572 1.00 0.00 N ATOM 476 CA TYR A 35 0.544 -1.982 -2.927 1.00 0.00 C ATOM 477 C TYR A 35 0.033 -3.159 -2.104 1.00 0.00 C ATOM 478 O TYR A 35 -1.172 -3.327 -1.921 1.00 0.00 O ATOM 479 CB TYR A 35 -0.500 -1.580 -3.970 1.00 0.00 C ATOM 480 CG TYR A 35 -0.514 -0.100 -4.276 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.459 0.840 -3.255 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.584 0.359 -5.586 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.474 2.194 -3.528 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.599 1.712 -5.868 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.544 2.625 -4.836 1.00 0.00 C ATOM 486 OH TYR A 35 -0.559 3.973 -5.113 1.00 0.00 O ATOM 0 H TYR A 35 1.787 -3.189 -4.104 1.00 0.00 H new ATOM 0 HA TYR A 35 0.717 -1.137 -2.260 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.311 -2.131 -4.891 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.487 -1.878 -3.617 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.404 0.506 -2.229 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.627 -0.353 -6.397 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.431 2.911 -2.722 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.654 2.052 -6.891 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.610 4.107 -6.082 1.00 0.00 H new ATOM 496 N CYS A 36 0.962 -3.971 -1.609 1.00 0.00 N ATOM 497 CA CYS A 36 0.612 -5.135 -0.804 1.00 0.00 C ATOM 498 C CYS A 36 -0.245 -6.111 -1.603 1.00 0.00 C ATOM 499 O CYS A 36 -1.459 -6.181 -1.421 1.00 0.00 O ATOM 500 CB CYS A 36 -0.126 -4.700 0.461 1.00 0.00 C ATOM 501 SG CYS A 36 0.952 -3.954 1.727 1.00 0.00 S ATOM 0 H CYS A 36 1.964 -3.844 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 36 1.534 -5.642 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.900 -3.983 0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.630 -5.565 0.891 1.00 0.00 H new ATOM 506 N GLU A 37 0.401 -6.863 -2.489 1.00 0.00 N ATOM 507 CA GLU A 37 -0.298 -7.838 -3.319 1.00 0.00 C ATOM 508 C GLU A 37 0.531 -9.108 -3.482 1.00 0.00 C ATOM 509 O GLU A 37 0.427 -9.804 -4.493 1.00 0.00 O ATOM 510 CB GLU A 37 -0.608 -7.239 -4.692 1.00 0.00 C ATOM 511 CG GLU A 37 0.547 -6.454 -5.291 1.00 0.00 C ATOM 512 CD GLU A 37 1.689 -7.347 -5.739 1.00 0.00 C ATOM 513 OE1 GLU A 37 1.412 -8.420 -6.315 1.00 0.00 O ATOM 514 OE2 GLU A 37 2.858 -6.972 -5.514 1.00 0.00 O ATOM 0 H GLU A 37 1.407 -6.816 -2.651 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.233 -8.097 -2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.883 -8.042 -5.375 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.475 -6.584 -4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.186 -5.877 -6.142 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.916 -5.740 -4.555 1.00 0.00 H new ATOM 521 N ILE A 38 1.356 -9.403 -2.483 1.00 0.00 N ATOM 522 CA ILE A 38 2.205 -10.588 -2.517 1.00 0.00 C ATOM 523 C ILE A 38 2.104 -11.374 -1.215 1.00 0.00 C ATOM 524 O ILE A 38 1.069 -11.971 -0.917 1.00 0.00 O ATOM 525 CB ILE A 38 3.679 -10.212 -2.764 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.793 -9.267 -3.963 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.517 -11.464 -2.982 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.468 -9.924 -5.288 1.00 0.00 C ATOM 0 H ILE A 38 1.455 -8.838 -1.640 1.00 0.00 H new ATOM 0 HA ILE A 38 1.852 -11.209 -3.340 1.00 0.00 H new ATOM 0 HB ILE A 38 4.060 -9.696 -1.883 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.122 -8.421 -3.813 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.806 -8.867 -4.004 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.555 -11.181 -3.155 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.457 -12.101 -2.099 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.140 -12.008 -3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.570 -9.194 -6.091 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.155 -10.753 -5.461 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.445 -10.299 -5.267 1.00 0.00 H new