USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 CYS SG : rot -77:sc= -0.886 USER MOD Set 1.2: A 9 THR OG1 : rot -107:sc= 1.22 USER MOD Set 1.3: A 10 CYS SG : rot -170:sc= -3.72 USER MOD Set 1.4: A 14 ASN : amide:sc= -3.39! C(o=-6!,f=-15!) USER MOD Set 1.5: A 21 CYS SG : rot 180:sc= 0.238 USER MOD Set 1.6: A 24 CYS SG : rot 41:sc= 0.527 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 15 LYS NZ :NH3+ -140:sc=-0.00219 (180deg=-0.136) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 168:sc= 1.49 USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.597 -4.551 4.723 1.00 0.00 N ATOM 52 CA TRP A 5 -2.281 -4.947 5.305 1.00 0.00 C ATOM 53 C TRP A 5 -1.576 -3.725 5.914 1.00 0.00 C ATOM 54 O TRP A 5 -1.896 -2.590 5.607 1.00 0.00 O ATOM 55 CB TRP A 5 -1.481 -5.517 4.128 1.00 0.00 C ATOM 56 CG TRP A 5 -1.393 -4.512 3.024 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.405 -4.170 2.200 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.240 -3.732 2.591 1.00 0.00 C ATOM 59 NE1 TRP A 5 -1.947 -3.230 1.294 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.625 -2.930 1.492 1.00 0.00 C ATOM 61 CE3 TRP A 5 1.086 -3.643 3.038 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.267 -2.073 0.860 1.00 0.00 C ATOM 63 CZ3 TRP A 5 1.986 -2.781 2.402 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.578 -2.001 1.315 1.00 0.00 C ATOM 0 HA TRP A 5 -2.385 -5.675 6.110 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.480 -5.792 4.459 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.957 -6.427 3.763 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.409 -4.566 2.241 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.525 -2.810 0.566 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.413 -4.241 3.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.055 -1.469 0.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.005 -2.717 2.754 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.282 -1.342 0.829 1.00 0.00 H new ATOM 75 N ASP A 6 -0.614 -3.947 6.775 1.00 0.00 N ATOM 76 CA ASP A 6 0.108 -2.791 7.394 1.00 0.00 C ATOM 77 C ASP A 6 1.621 -2.998 7.277 1.00 0.00 C ATOM 78 O ASP A 6 2.137 -4.066 7.549 1.00 0.00 O ATOM 79 CB ASP A 6 -0.333 -2.755 8.868 1.00 0.00 C ATOM 80 CG ASP A 6 0.249 -1.505 9.534 1.00 0.00 C ATOM 81 OD1 ASP A 6 1.016 -0.816 8.882 1.00 0.00 O ATOM 82 OD2 ASP A 6 -0.079 -1.259 10.683 1.00 0.00 O ATOM 0 H ASP A 6 -0.299 -4.870 7.074 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.125 -1.850 6.896 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.421 -2.745 8.935 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.010 -3.651 9.385 1.00 0.00 H new ATOM 87 N CYS A 7 2.336 -1.979 6.878 1.00 0.00 N ATOM 88 CA CYS A 7 3.812 -2.104 6.747 1.00 0.00 C ATOM 89 C CYS A 7 4.449 -1.873 8.118 1.00 0.00 C ATOM 90 O CYS A 7 4.360 -0.798 8.677 1.00 0.00 O ATOM 91 CB CYS A 7 4.208 -1.007 5.751 1.00 0.00 C ATOM 92 SG CYS A 7 5.889 -1.304 5.154 1.00 0.00 S ATOM 0 H CYS A 7 1.957 -1.063 6.637 1.00 0.00 H new ATOM 0 HA CYS A 7 4.140 -3.084 6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.511 -0.994 4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.149 -0.029 6.229 1.00 0.00 H new ATOM 0 HG CYS A 7 6.743 -0.939 6.064 1.00 0.00 H new ATOM 97 N ASP A 8 5.075 -2.875 8.680 1.00 0.00 N ATOM 98 CA ASP A 8 5.690 -2.688 10.032 1.00 0.00 C ATOM 99 C ASP A 8 7.151 -2.250 9.904 1.00 0.00 C ATOM 100 O ASP A 8 7.787 -1.912 10.881 1.00 0.00 O ATOM 101 CB ASP A 8 5.617 -4.054 10.724 1.00 0.00 C ATOM 102 CG ASP A 8 6.311 -5.105 9.857 1.00 0.00 C ATOM 103 OD1 ASP A 8 6.932 -4.719 8.880 1.00 0.00 O ATOM 104 OD2 ASP A 8 6.224 -6.274 10.193 1.00 0.00 O ATOM 0 H ASP A 8 5.187 -3.802 8.270 1.00 0.00 H new ATOM 0 HA ASP A 8 5.166 -1.917 10.597 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.093 -4.003 11.703 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.577 -4.334 10.890 1.00 0.00 H new ATOM 109 N THR A 9 7.690 -2.244 8.710 1.00 0.00 N ATOM 110 CA THR A 9 9.106 -1.814 8.539 1.00 0.00 C ATOM 111 C THR A 9 9.220 -0.317 8.824 1.00 0.00 C ATOM 112 O THR A 9 10.215 0.156 9.335 1.00 0.00 O ATOM 113 CB THR A 9 9.454 -2.116 7.074 1.00 0.00 C ATOM 114 OG1 THR A 9 8.529 -1.455 6.223 1.00 0.00 O ATOM 115 CG2 THR A 9 9.397 -3.626 6.818 1.00 0.00 C ATOM 0 H THR A 9 7.211 -2.517 7.852 1.00 0.00 H new ATOM 0 HA THR A 9 9.783 -2.330 9.220 1.00 0.00 H new ATOM 0 HB THR A 9 10.463 -1.760 6.867 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.915 -2.112 5.834 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.645 -3.828 5.776 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.112 -4.132 7.466 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.393 -3.993 7.029 1.00 0.00 H new ATOM 123 N CYS A 10 8.205 0.433 8.492 1.00 0.00 N ATOM 124 CA CYS A 10 8.254 1.902 8.739 1.00 0.00 C ATOM 125 C CYS A 10 7.007 2.377 9.506 1.00 0.00 C ATOM 126 O CYS A 10 6.672 3.543 9.500 1.00 0.00 O ATOM 127 CB CYS A 10 8.305 2.525 7.349 1.00 0.00 C ATOM 128 SG CYS A 10 6.653 2.490 6.625 1.00 0.00 S ATOM 0 H CYS A 10 7.345 0.093 8.061 1.00 0.00 H new ATOM 0 HA CYS A 10 9.110 2.186 9.352 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.667 3.551 7.410 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.004 1.977 6.717 1.00 0.00 H new ATOM 0 HG CYS A 10 6.722 2.823 5.370 1.00 0.00 H new ATOM 133 N LEU A 11 6.331 1.480 10.174 1.00 0.00 N ATOM 134 CA LEU A 11 5.115 1.863 10.963 1.00 0.00 C ATOM 135 C LEU A 11 4.090 2.635 10.120 1.00 0.00 C ATOM 136 O LEU A 11 3.582 3.660 10.533 1.00 0.00 O ATOM 137 CB LEU A 11 5.632 2.736 12.109 1.00 0.00 C ATOM 138 CG LEU A 11 6.457 1.880 13.072 1.00 0.00 C ATOM 139 CD1 LEU A 11 7.190 2.790 14.060 1.00 0.00 C ATOM 140 CD2 LEU A 11 5.529 0.939 13.848 1.00 0.00 C ATOM 0 H LEU A 11 6.569 0.489 10.209 1.00 0.00 H new ATOM 0 HA LEU A 11 4.592 0.975 11.318 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.242 3.549 11.714 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.796 3.193 12.638 1.00 0.00 H new ATOM 0 HG LEU A 11 7.180 1.294 12.505 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.778 2.182 14.747 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.851 3.463 13.514 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.463 3.375 14.624 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.119 0.330 14.533 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.806 1.526 14.414 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.001 0.290 13.149 1.00 0.00 H new ATOM 152 N VAL A 12 3.755 2.143 8.960 1.00 0.00 N ATOM 153 CA VAL A 12 2.732 2.846 8.123 1.00 0.00 C ATOM 154 C VAL A 12 1.633 1.875 7.692 1.00 0.00 C ATOM 155 O VAL A 12 1.899 0.792 7.207 1.00 0.00 O ATOM 156 CB VAL A 12 3.484 3.362 6.903 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.477 3.850 5.856 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.382 4.524 7.321 1.00 0.00 C ATOM 0 H VAL A 12 4.140 1.290 8.554 1.00 0.00 H new ATOM 0 HA VAL A 12 2.250 3.653 8.675 1.00 0.00 H new ATOM 0 HB VAL A 12 4.092 2.562 6.480 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.012 4.220 4.981 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.829 3.025 5.562 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.873 4.653 6.279 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.923 4.897 6.451 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.771 5.324 7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.094 4.182 8.072 1.00 0.00 H new ATOM 168 N GLN A 13 0.402 2.264 7.858 1.00 0.00 N ATOM 169 CA GLN A 13 -0.723 1.377 7.456 1.00 0.00 C ATOM 170 C GLN A 13 -1.097 1.636 5.996 1.00 0.00 C ATOM 171 O GLN A 13 -1.082 2.759 5.532 1.00 0.00 O ATOM 172 CB GLN A 13 -1.879 1.757 8.384 1.00 0.00 C ATOM 173 CG GLN A 13 -1.539 1.343 9.817 1.00 0.00 C ATOM 174 CD GLN A 13 -2.673 1.761 10.749 1.00 0.00 C ATOM 175 OE1 GLN A 13 -3.006 2.927 10.837 1.00 0.00 O ATOM 176 NE2 GLN A 13 -3.284 0.852 11.455 1.00 0.00 N ATOM 0 H GLN A 13 0.125 3.161 8.256 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.469 0.320 7.537 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.059 2.831 8.337 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.796 1.266 8.060 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.389 0.265 9.870 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.605 1.810 10.130 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.004 -0.126 11.380 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.043 1.118 12.083 1.00 0.00 H new ATOM 185 N ASN A 14 -1.442 0.610 5.263 1.00 0.00 N ATOM 186 CA ASN A 14 -1.827 0.824 3.832 1.00 0.00 C ATOM 187 C ASN A 14 -3.154 0.133 3.537 1.00 0.00 C ATOM 188 O ASN A 14 -3.322 -1.045 3.784 1.00 0.00 O ATOM 189 CB ASN A 14 -0.708 0.222 2.970 1.00 0.00 C ATOM 190 CG ASN A 14 0.580 1.032 3.141 1.00 0.00 C ATOM 191 OD1 ASN A 14 0.738 1.756 4.101 1.00 0.00 O ATOM 192 ND2 ASN A 14 1.513 0.947 2.231 1.00 0.00 N ATOM 0 H ASN A 14 -1.475 -0.357 5.586 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.951 1.885 3.616 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.535 -0.815 3.257 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.008 0.217 1.922 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.372 1.489 2.329 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.383 0.339 1.422 1.00 0.00 H new ATOM 199 N LYS A 15 -4.096 0.859 3.015 1.00 0.00 N ATOM 200 CA LYS A 15 -5.420 0.255 2.707 1.00 0.00 C ATOM 201 C LYS A 15 -5.323 -0.660 1.482 1.00 0.00 C ATOM 202 O LYS A 15 -4.315 -0.692 0.806 1.00 0.00 O ATOM 203 CB LYS A 15 -6.324 1.453 2.422 1.00 0.00 C ATOM 204 CG LYS A 15 -6.609 2.197 3.730 1.00 0.00 C ATOM 205 CD LYS A 15 -7.821 1.579 4.433 1.00 0.00 C ATOM 206 CE LYS A 15 -8.454 2.621 5.360 1.00 0.00 C ATOM 207 NZ LYS A 15 -9.305 3.461 4.471 1.00 0.00 N ATOM 0 H LYS A 15 -4.008 1.849 2.787 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.798 -0.364 3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.845 2.122 1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.258 1.119 1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.737 2.149 4.382 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.796 3.251 3.525 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.550 1.240 3.696 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.516 0.703 5.006 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.048 2.146 6.141 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.692 3.220 5.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.222 4.459 4.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.991 3.352 3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.297 3.159 4.553 1.00 0.00 H new ATOM 221 N PRO A 16 -6.389 -1.373 1.235 1.00 0.00 N ATOM 222 CA PRO A 16 -6.433 -2.300 0.078 1.00 0.00 C ATOM 223 C PRO A 16 -6.111 -1.541 -1.216 1.00 0.00 C ATOM 224 O PRO A 16 -5.529 -2.077 -2.136 1.00 0.00 O ATOM 225 CB PRO A 16 -7.874 -2.811 0.067 1.00 0.00 C ATOM 226 CG PRO A 16 -8.397 -2.560 1.447 1.00 0.00 C ATOM 227 CD PRO A 16 -7.637 -1.387 2.004 1.00 0.00 C ATOM 0 HA PRO A 16 -5.708 -3.110 0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.470 -2.287 -0.680 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.913 -3.872 -0.181 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.466 -2.348 1.421 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.261 -3.440 2.076 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.192 -0.457 1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.447 -1.505 3.071 1.00 0.00 H new ATOM 235 N GLU A 17 -6.478 -0.290 -1.280 1.00 0.00 N ATOM 236 CA GLU A 17 -6.192 0.523 -2.499 1.00 0.00 C ATOM 237 C GLU A 17 -4.683 0.715 -2.648 1.00 0.00 C ATOM 238 O GLU A 17 -4.157 0.826 -3.740 1.00 0.00 O ATOM 239 CB GLU A 17 -6.878 1.865 -2.246 1.00 0.00 C ATOM 240 CG GLU A 17 -8.397 1.687 -2.313 1.00 0.00 C ATOM 241 CD GLU A 17 -8.942 1.377 -0.916 1.00 0.00 C ATOM 242 OE1 GLU A 17 -8.139 1.238 -0.006 1.00 0.00 O ATOM 243 OE2 GLU A 17 -10.152 1.294 -0.778 1.00 0.00 O ATOM 0 H GLU A 17 -6.967 0.208 -0.536 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.550 0.049 -3.413 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.590 2.253 -1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.554 2.596 -2.987 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.862 2.592 -2.703 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.648 0.879 -3.000 1.00 0.00 H new ATOM 250 N ALA A 18 -3.992 0.758 -1.545 1.00 0.00 N ATOM 251 CA ALA A 18 -2.515 0.947 -1.577 1.00 0.00 C ATOM 252 C ALA A 18 -1.842 -0.208 -2.322 1.00 0.00 C ATOM 253 O ALA A 18 -2.335 -1.319 -2.344 1.00 0.00 O ATOM 254 CB ALA A 18 -2.094 0.960 -0.109 1.00 0.00 C ATOM 0 H ALA A 18 -4.392 0.669 -0.611 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.226 1.861 -2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.015 1.096 -0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.596 1.779 0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.371 0.014 0.357 1.00 0.00 H new ATOM 260 N VAL A 19 -0.719 0.052 -2.933 1.00 0.00 N ATOM 261 CA VAL A 19 -0.004 -1.017 -3.684 1.00 0.00 C ATOM 262 C VAL A 19 1.490 -0.920 -3.394 1.00 0.00 C ATOM 263 O VAL A 19 2.157 -1.907 -3.163 1.00 0.00 O ATOM 264 CB VAL A 19 -0.293 -0.725 -5.157 1.00 0.00 C ATOM 265 CG1 VAL A 19 0.361 -1.796 -6.029 1.00 0.00 C ATOM 266 CG2 VAL A 19 -1.807 -0.725 -5.389 1.00 0.00 C ATOM 0 H VAL A 19 -0.264 0.965 -2.944 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.325 -2.021 -3.406 1.00 0.00 H new ATOM 0 HB VAL A 19 0.114 0.251 -5.421 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.154 -1.587 -7.079 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.438 -1.792 -5.864 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.043 -2.774 -5.768 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.014 -0.517 -6.439 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.216 -1.700 -5.125 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.270 0.042 -4.769 1.00 0.00 H new ATOM 276 N LYS A 20 2.015 0.272 -3.375 1.00 0.00 N ATOM 277 CA LYS A 20 3.460 0.430 -3.061 1.00 0.00 C ATOM 278 C LYS A 20 3.613 1.504 -1.982 1.00 0.00 C ATOM 279 O LYS A 20 3.415 2.678 -2.219 1.00 0.00 O ATOM 280 CB LYS A 20 4.158 0.852 -4.368 1.00 0.00 C ATOM 281 CG LYS A 20 4.077 -0.281 -5.400 1.00 0.00 C ATOM 282 CD LYS A 20 4.795 0.140 -6.691 1.00 0.00 C ATOM 283 CE LYS A 20 4.743 -1.016 -7.696 1.00 0.00 C ATOM 284 NZ LYS A 20 5.399 -0.507 -8.937 1.00 0.00 N ATOM 0 H LYS A 20 1.510 1.138 -3.562 1.00 0.00 H new ATOM 0 HA LYS A 20 3.904 -0.492 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.688 1.751 -4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.201 1.099 -4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.533 -1.185 -4.997 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.035 -0.518 -5.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.321 1.026 -7.113 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.830 0.405 -6.476 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.263 -1.893 -7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.714 -1.317 -7.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.395 -1.252 -9.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.879 0.322 -9.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.380 -0.236 -8.725 1.00 0.00 H new ATOM 298 N CYS A 21 3.937 1.092 -0.790 1.00 0.00 N ATOM 299 CA CYS A 21 4.087 2.060 0.340 1.00 0.00 C ATOM 300 C CYS A 21 4.903 3.287 -0.096 1.00 0.00 C ATOM 301 O CYS A 21 5.955 3.170 -0.688 1.00 0.00 O ATOM 302 CB CYS A 21 4.822 1.276 1.430 1.00 0.00 C ATOM 303 SG CYS A 21 4.723 2.166 3.003 1.00 0.00 S ATOM 0 H CYS A 21 4.107 0.117 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 21 3.126 2.441 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.383 0.284 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.865 1.134 1.147 1.00 0.00 H new ATOM 0 HG CYS A 21 5.347 1.492 3.923 1.00 0.00 H new ATOM 308 N VAL A 22 4.403 4.467 0.172 1.00 0.00 N ATOM 309 CA VAL A 22 5.124 5.710 -0.251 1.00 0.00 C ATOM 310 C VAL A 22 6.502 5.839 0.426 1.00 0.00 C ATOM 311 O VAL A 22 7.485 6.133 -0.223 1.00 0.00 O ATOM 312 CB VAL A 22 4.218 6.864 0.187 1.00 0.00 C ATOM 313 CG1 VAL A 22 4.942 8.193 -0.048 1.00 0.00 C ATOM 314 CG2 VAL A 22 2.909 6.843 -0.614 1.00 0.00 C ATOM 0 H VAL A 22 3.525 4.625 0.666 1.00 0.00 H new ATOM 0 HA VAL A 22 5.314 5.702 -1.324 1.00 0.00 H new ATOM 0 HB VAL A 22 3.985 6.753 1.246 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.300 9.017 0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.864 8.213 0.533 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.178 8.296 -1.107 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.273 7.668 -0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.131 6.947 -1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.392 5.899 -0.442 1.00 0.00 H new ATOM 324 N ALA A 23 6.588 5.632 1.715 1.00 0.00 N ATOM 325 CA ALA A 23 7.917 5.763 2.395 1.00 0.00 C ATOM 326 C ALA A 23 8.875 4.696 1.863 1.00 0.00 C ATOM 327 O ALA A 23 10.048 4.938 1.651 1.00 0.00 O ATOM 328 CB ALA A 23 7.633 5.550 3.884 1.00 0.00 C ATOM 0 H ALA A 23 5.808 5.381 2.322 1.00 0.00 H new ATOM 0 HA ALA A 23 8.384 6.731 2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.563 5.632 4.447 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.930 6.307 4.232 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.204 4.559 4.034 1.00 0.00 H new ATOM 334 N CYS A 24 8.368 3.526 1.629 1.00 0.00 N ATOM 335 CA CYS A 24 9.206 2.422 1.084 1.00 0.00 C ATOM 336 C CYS A 24 8.302 1.422 0.352 1.00 0.00 C ATOM 337 O CYS A 24 7.873 0.426 0.894 1.00 0.00 O ATOM 338 CB CYS A 24 9.921 1.815 2.299 1.00 0.00 C ATOM 339 SG CYS A 24 8.725 1.086 3.448 1.00 0.00 S ATOM 0 H CYS A 24 7.392 3.279 1.794 1.00 0.00 H new ATOM 0 HA CYS A 24 9.944 2.751 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.626 1.053 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.500 2.585 2.809 1.00 0.00 H new ATOM 0 HG CYS A 24 7.803 0.462 2.777 1.00 0.00 H new ATOM 344 N GLU A 25 7.999 1.732 -0.887 1.00 0.00 N ATOM 345 CA GLU A 25 7.093 0.875 -1.721 1.00 0.00 C ATOM 346 C GLU A 25 7.244 -0.612 -1.391 1.00 0.00 C ATOM 347 O GLU A 25 8.067 -1.305 -1.956 1.00 0.00 O ATOM 348 CB GLU A 25 7.521 1.143 -3.172 1.00 0.00 C ATOM 349 CG GLU A 25 7.157 2.575 -3.583 1.00 0.00 C ATOM 350 CD GLU A 25 7.693 2.852 -4.992 1.00 0.00 C ATOM 351 OE1 GLU A 25 8.295 1.955 -5.561 1.00 0.00 O ATOM 352 OE2 GLU A 25 7.493 3.953 -5.477 1.00 0.00 O ATOM 0 H GLU A 25 8.349 2.562 -1.366 1.00 0.00 H new ATOM 0 HA GLU A 25 6.046 1.116 -1.536 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.595 0.991 -3.275 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.033 0.432 -3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.075 2.708 -3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.580 3.287 -2.874 1.00 0.00 H new ATOM 359 N THR A 26 6.446 -1.113 -0.487 1.00 0.00 N ATOM 360 CA THR A 26 6.547 -2.560 -0.137 1.00 0.00 C ATOM 361 C THR A 26 6.431 -3.420 -1.404 1.00 0.00 C ATOM 362 O THR A 26 5.910 -2.983 -2.411 1.00 0.00 O ATOM 363 CB THR A 26 5.387 -2.826 0.826 1.00 0.00 C ATOM 364 OG1 THR A 26 4.201 -2.230 0.317 1.00 0.00 O ATOM 365 CG2 THR A 26 5.716 -2.225 2.196 1.00 0.00 C ATOM 0 H THR A 26 5.734 -0.588 0.021 1.00 0.00 H new ATOM 0 HA THR A 26 7.504 -2.811 0.320 1.00 0.00 H new ATOM 0 HB THR A 26 5.236 -3.901 0.927 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.428 -2.552 0.827 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.891 -2.413 2.883 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.625 -2.683 2.586 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.866 -1.150 2.095 1.00 0.00 H new