USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 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 -84:sc= 1.49 USER MOD Set 1.2: A 9 THR OG1 : rot -102:sc= 1.5 USER MOD Set 1.3: A 10 CYS SG : rot -130:sc= -5.65! USER MOD Set 1.4: A 14 ASN : amide:sc= -2.68 K(o=-4.8,f=-6.9!) USER MOD Set 1.5: A 21 CYS SG : rot 180:sc= 0.121 USER MOD Set 1.6: A 24 CYS SG : rot 46:sc= 0.436 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -167:sc= 0.453 USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.634 -4.303 4.801 1.00 0.00 N ATOM 52 CA TRP A 5 -2.346 -4.767 5.394 1.00 0.00 C ATOM 53 C TRP A 5 -1.586 -3.576 5.995 1.00 0.00 C ATOM 54 O TRP A 5 -1.826 -2.434 5.649 1.00 0.00 O ATOM 55 CB TRP A 5 -1.573 -5.384 4.225 1.00 0.00 C ATOM 56 CG TRP A 5 -1.506 -4.410 3.092 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.516 -4.145 2.234 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.387 -3.580 2.670 1.00 0.00 C ATOM 59 NE1 TRP A 5 -2.085 -3.201 1.320 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.788 -2.825 1.545 1.00 0.00 C ATOM 61 CE3 TRP A 5 0.919 -3.407 3.146 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.072 -1.933 0.915 1.00 0.00 C ATOM 63 CZ3 TRP A 5 1.788 -2.509 2.511 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.363 -1.775 1.398 1.00 0.00 C ATOM 0 HA TRP A 5 -2.489 -5.485 6.202 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.566 -5.654 4.545 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.061 -6.302 3.899 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.497 -4.596 2.258 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.665 -2.829 0.568 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.257 -3.967 4.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.262 -1.368 0.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.794 -2.383 2.884 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.040 -1.086 0.915 1.00 0.00 H new ATOM 75 N ASP A 6 -0.672 -3.830 6.894 1.00 0.00 N ATOM 76 CA ASP A 6 0.093 -2.704 7.512 1.00 0.00 C ATOM 77 C ASP A 6 1.595 -2.991 7.469 1.00 0.00 C ATOM 78 O ASP A 6 2.042 -4.077 7.782 1.00 0.00 O ATOM 79 CB ASP A 6 -0.398 -2.610 8.964 1.00 0.00 C ATOM 80 CG ASP A 6 0.281 -1.426 9.653 1.00 0.00 C ATOM 81 OD1 ASP A 6 1.158 -0.836 9.046 1.00 0.00 O ATOM 82 OD2 ASP A 6 -0.090 -1.129 10.777 1.00 0.00 O ATOM 0 H ASP A 6 -0.422 -4.761 7.226 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.067 -1.769 6.976 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.481 -2.486 8.986 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.172 -3.534 9.497 1.00 0.00 H new ATOM 87 N CYS A 7 2.377 -2.020 7.083 1.00 0.00 N ATOM 88 CA CYS A 7 3.851 -2.223 7.016 1.00 0.00 C ATOM 89 C CYS A 7 4.478 -1.907 8.377 1.00 0.00 C ATOM 90 O CYS A 7 4.387 -0.801 8.871 1.00 0.00 O ATOM 91 CB CYS A 7 4.320 -1.231 5.949 1.00 0.00 C ATOM 92 SG CYS A 7 5.972 -1.686 5.375 1.00 0.00 S ATOM 0 H CYS A 7 2.056 -1.091 6.810 1.00 0.00 H new ATOM 0 HA CYS A 7 4.134 -3.247 6.772 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.622 -1.227 5.112 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.333 -0.221 6.359 1.00 0.00 H new ATOM 0 HG CYS A 7 6.863 -1.189 6.180 1.00 0.00 H new ATOM 97 N ASP A 8 5.101 -2.875 8.996 1.00 0.00 N ATOM 98 CA ASP A 8 5.718 -2.621 10.340 1.00 0.00 C ATOM 99 C ASP A 8 7.167 -2.143 10.200 1.00 0.00 C ATOM 100 O ASP A 8 7.767 -1.680 11.150 1.00 0.00 O ATOM 101 CB ASP A 8 5.674 -3.962 11.087 1.00 0.00 C ATOM 102 CG ASP A 8 4.253 -4.528 11.034 1.00 0.00 C ATOM 103 OD1 ASP A 8 3.350 -3.854 11.502 1.00 0.00 O ATOM 104 OD2 ASP A 8 4.092 -5.625 10.525 1.00 0.00 O ATOM 0 H ASP A 8 5.211 -3.823 8.637 1.00 0.00 H new ATOM 0 HA ASP A 8 5.177 -1.840 10.875 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.374 -4.665 10.636 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.984 -3.824 12.123 1.00 0.00 H new ATOM 109 N THR A 9 7.739 -2.246 9.031 1.00 0.00 N ATOM 110 CA THR A 9 9.150 -1.790 8.855 1.00 0.00 C ATOM 111 C THR A 9 9.241 -0.269 9.017 1.00 0.00 C ATOM 112 O THR A 9 10.241 0.259 9.462 1.00 0.00 O ATOM 113 CB THR A 9 9.535 -2.207 7.435 1.00 0.00 C ATOM 114 OG1 THR A 9 8.575 -1.705 6.519 1.00 0.00 O ATOM 115 CG2 THR A 9 9.587 -3.733 7.342 1.00 0.00 C ATOM 0 H THR A 9 7.295 -2.624 8.194 1.00 0.00 H new ATOM 0 HA THR A 9 9.818 -2.227 9.598 1.00 0.00 H new ATOM 0 HB THR A 9 10.516 -1.800 7.191 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.968 -2.427 6.253 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.862 -4.027 6.329 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.328 -4.115 8.044 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.608 -4.146 7.587 1.00 0.00 H new ATOM 123 N CYS A 10 8.208 0.439 8.652 1.00 0.00 N ATOM 124 CA CYS A 10 8.241 1.925 8.777 1.00 0.00 C ATOM 125 C CYS A 10 6.944 2.453 9.409 1.00 0.00 C ATOM 126 O CYS A 10 6.569 3.593 9.221 1.00 0.00 O ATOM 127 CB CYS A 10 8.399 2.425 7.343 1.00 0.00 C ATOM 128 SG CYS A 10 6.815 2.287 6.488 1.00 0.00 S ATOM 0 H CYS A 10 7.343 0.054 8.273 1.00 0.00 H new ATOM 0 HA CYS A 10 9.048 2.269 9.424 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.737 3.461 7.342 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.158 1.841 6.823 1.00 0.00 H new ATOM 0 HG CYS A 10 6.987 1.682 5.350 1.00 0.00 H new ATOM 133 N LEU A 11 6.269 1.634 10.170 1.00 0.00 N ATOM 134 CA LEU A 11 5.005 2.080 10.837 1.00 0.00 C ATOM 135 C LEU A 11 4.079 2.816 9.856 1.00 0.00 C ATOM 136 O LEU A 11 3.683 3.941 10.082 1.00 0.00 O ATOM 137 CB LEU A 11 5.467 3.025 11.951 1.00 0.00 C ATOM 138 CG LEU A 11 4.275 3.412 12.830 1.00 0.00 C ATOM 139 CD1 LEU A 11 3.703 2.161 13.497 1.00 0.00 C ATOM 140 CD2 LEU A 11 4.738 4.398 13.907 1.00 0.00 C ATOM 0 H LEU A 11 6.538 0.669 10.361 1.00 0.00 H new ATOM 0 HA LEU A 11 4.430 1.235 11.215 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.235 2.542 12.555 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.917 3.919 11.519 1.00 0.00 H new ATOM 0 HG LEU A 11 3.505 3.878 12.214 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.854 2.438 14.123 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.375 1.458 12.731 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.471 1.694 14.113 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.891 4.675 14.535 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.507 3.931 14.522 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.145 5.291 13.432 1.00 0.00 H new ATOM 152 N VAL A 12 3.711 2.178 8.779 1.00 0.00 N ATOM 153 CA VAL A 12 2.785 2.827 7.801 1.00 0.00 C ATOM 154 C VAL A 12 1.646 1.867 7.447 1.00 0.00 C ATOM 155 O VAL A 12 1.864 0.702 7.179 1.00 0.00 O ATOM 156 CB VAL A 12 3.629 3.145 6.568 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.705 3.511 5.404 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.543 4.335 6.875 1.00 0.00 C ATOM 0 H VAL A 12 4.010 1.235 8.532 1.00 0.00 H new ATOM 0 HA VAL A 12 2.332 3.731 8.208 1.00 0.00 H new ATOM 0 HB VAL A 12 4.231 2.276 6.302 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.304 3.739 4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.043 2.672 5.187 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.109 4.383 5.673 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.147 4.565 5.998 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.936 5.202 7.136 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.197 4.085 7.711 1.00 0.00 H new ATOM 168 N GLN A 13 0.432 2.343 7.449 1.00 0.00 N ATOM 169 CA GLN A 13 -0.717 1.452 7.118 1.00 0.00 C ATOM 170 C GLN A 13 -1.172 1.686 5.674 1.00 0.00 C ATOM 171 O GLN A 13 -1.391 2.807 5.258 1.00 0.00 O ATOM 172 CB GLN A 13 -1.819 1.859 8.099 1.00 0.00 C ATOM 173 CG GLN A 13 -1.393 1.504 9.525 1.00 0.00 C ATOM 174 CD GLN A 13 -2.463 1.975 10.512 1.00 0.00 C ATOM 175 OE1 GLN A 13 -3.501 2.464 10.113 1.00 0.00 O ATOM 176 NE2 GLN A 13 -2.252 1.848 11.794 1.00 0.00 N ATOM 0 H GLN A 13 0.185 3.309 7.665 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.461 0.396 7.201 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.012 2.929 8.022 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.749 1.349 7.849 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.249 0.427 9.615 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.437 1.974 9.758 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.381 1.437 12.129 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.959 2.159 12.460 1.00 0.00 H new ATOM 185 N ASN A 14 -1.333 0.639 4.908 1.00 0.00 N ATOM 186 CA ASN A 14 -1.793 0.818 3.495 1.00 0.00 C ATOM 187 C ASN A 14 -2.935 -0.154 3.191 1.00 0.00 C ATOM 188 O ASN A 14 -2.817 -1.348 3.381 1.00 0.00 O ATOM 189 CB ASN A 14 -0.579 0.529 2.598 1.00 0.00 C ATOM 190 CG ASN A 14 0.493 1.601 2.820 1.00 0.00 C ATOM 191 OD1 ASN A 14 0.234 2.613 3.439 1.00 0.00 O ATOM 192 ND2 ASN A 14 1.692 1.428 2.327 1.00 0.00 N ATOM 0 H ASN A 14 -1.168 -0.326 5.195 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.168 1.827 3.322 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.174 -0.457 2.825 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.883 0.516 1.551 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.407 2.142 2.463 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.912 0.579 1.807 1.00 0.00 H new ATOM 199 N LYS A 15 -4.043 0.354 2.726 1.00 0.00 N ATOM 200 CA LYS A 15 -5.201 -0.531 2.412 1.00 0.00 C ATOM 201 C LYS A 15 -4.986 -1.239 1.072 1.00 0.00 C ATOM 202 O LYS A 15 -4.011 -0.997 0.390 1.00 0.00 O ATOM 203 CB LYS A 15 -6.401 0.413 2.334 1.00 0.00 C ATOM 204 CG LYS A 15 -7.171 0.372 3.655 1.00 0.00 C ATOM 205 CD LYS A 15 -8.671 0.470 3.377 1.00 0.00 C ATOM 206 CE LYS A 15 -9.266 1.636 4.170 1.00 0.00 C ATOM 207 NZ LYS A 15 -10.425 2.097 3.359 1.00 0.00 N ATOM 0 H LYS A 15 -4.197 1.347 2.549 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.339 -1.312 3.159 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.065 1.429 2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.054 0.121 1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.949 -0.552 4.188 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.855 1.194 4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.845 0.616 2.311 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.164 -0.461 3.655 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.581 1.318 5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.537 2.434 4.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.887 2.897 3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.094 2.399 2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.105 1.318 3.252 1.00 0.00 H new ATOM 221 N PRO A 16 -5.916 -2.094 0.740 1.00 0.00 N ATOM 222 CA PRO A 16 -5.838 -2.852 -0.534 1.00 0.00 C ATOM 223 C PRO A 16 -5.727 -1.884 -1.713 1.00 0.00 C ATOM 224 O PRO A 16 -5.140 -2.193 -2.730 1.00 0.00 O ATOM 225 CB PRO A 16 -7.158 -3.619 -0.584 1.00 0.00 C ATOM 226 CG PRO A 16 -7.632 -3.675 0.833 1.00 0.00 C ATOM 227 CD PRO A 16 -7.112 -2.440 1.514 1.00 0.00 C ATOM 0 HA PRO A 16 -4.971 -3.511 -0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.883 -3.114 -1.222 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.017 -4.620 -0.992 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.721 -3.710 0.875 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.264 -4.574 1.328 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.846 -1.635 1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.871 -2.631 2.560 1.00 0.00 H new ATOM 235 N GLU A 17 -6.286 -0.713 -1.581 1.00 0.00 N ATOM 236 CA GLU A 17 -6.211 0.277 -2.693 1.00 0.00 C ATOM 237 C GLU A 17 -4.756 0.696 -2.918 1.00 0.00 C ATOM 238 O GLU A 17 -4.329 0.920 -4.034 1.00 0.00 O ATOM 239 CB GLU A 17 -7.052 1.465 -2.220 1.00 0.00 C ATOM 240 CG GLU A 17 -6.987 2.583 -3.261 1.00 0.00 C ATOM 241 CD GLU A 17 -7.723 2.147 -4.529 1.00 0.00 C ATOM 242 OE1 GLU A 17 -8.360 1.108 -4.493 1.00 0.00 O ATOM 243 OE2 GLU A 17 -7.633 2.858 -5.516 1.00 0.00 O ATOM 0 H GLU A 17 -6.791 -0.399 -0.752 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.576 -0.125 -3.638 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.086 1.155 -2.068 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.683 1.826 -1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.437 3.492 -2.862 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.948 2.817 -3.494 1.00 0.00 H new ATOM 250 N ALA A 18 -3.991 0.799 -1.865 1.00 0.00 N ATOM 251 CA ALA A 18 -2.560 1.197 -2.015 1.00 0.00 C ATOM 252 C ALA A 18 -1.869 0.298 -3.044 1.00 0.00 C ATOM 253 O ALA A 18 -2.473 -0.586 -3.618 1.00 0.00 O ATOM 254 CB ALA A 18 -1.947 1.001 -0.628 1.00 0.00 C ATOM 0 H ALA A 18 -4.294 0.625 -0.907 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.449 2.223 -2.366 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.892 1.273 -0.655 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.467 1.633 0.092 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.045 -0.043 -0.331 1.00 0.00 H new ATOM 260 N VAL A 19 -0.603 0.515 -3.280 1.00 0.00 N ATOM 261 CA VAL A 19 0.129 -0.326 -4.270 1.00 0.00 C ATOM 262 C VAL A 19 1.615 -0.325 -3.924 1.00 0.00 C ATOM 263 O VAL A 19 2.269 -1.348 -3.926 1.00 0.00 O ATOM 264 CB VAL A 19 -0.110 0.349 -5.623 1.00 0.00 C ATOM 265 CG1 VAL A 19 0.756 -0.322 -6.691 1.00 0.00 C ATOM 266 CG2 VAL A 19 -1.585 0.212 -6.007 1.00 0.00 C ATOM 0 H VAL A 19 -0.044 1.239 -2.829 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.208 -1.363 -4.277 1.00 0.00 H new ATOM 0 HB VAL A 19 0.153 1.404 -5.552 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.585 0.160 -7.654 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.807 -0.227 -6.420 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.494 -1.378 -6.762 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.756 0.692 -6.970 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.846 -0.844 -6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.204 0.690 -5.248 1.00 0.00 H new ATOM 276 N LYS A 20 2.143 0.821 -3.605 1.00 0.00 N ATOM 277 CA LYS A 20 3.580 0.900 -3.232 1.00 0.00 C ATOM 278 C LYS A 20 3.734 1.791 -1.996 1.00 0.00 C ATOM 279 O LYS A 20 3.521 2.986 -2.043 1.00 0.00 O ATOM 280 CB LYS A 20 4.300 1.499 -4.447 1.00 0.00 C ATOM 281 CG LYS A 20 4.174 0.536 -5.629 1.00 0.00 C ATOM 282 CD LYS A 20 4.860 1.134 -6.859 1.00 0.00 C ATOM 283 CE LYS A 20 4.736 0.158 -8.032 1.00 0.00 C ATOM 284 NZ LYS A 20 5.434 0.826 -9.165 1.00 0.00 N ATOM 0 H LYS A 20 1.640 1.708 -3.586 1.00 0.00 H new ATOM 0 HA LYS A 20 4.000 -0.074 -2.982 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.866 2.466 -4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.351 1.672 -4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.627 -0.423 -5.379 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.123 0.345 -5.844 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.403 2.089 -7.116 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.910 1.331 -6.644 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.195 -0.802 -7.797 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.691 -0.039 -8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.391 0.217 -10.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.971 1.734 -9.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.428 0.994 -8.910 1.00 0.00 H new ATOM 298 N CYS A 21 4.082 1.200 -0.891 1.00 0.00 N ATOM 299 CA CYS A 21 4.237 1.976 0.374 1.00 0.00 C ATOM 300 C CYS A 21 5.042 3.261 0.138 1.00 0.00 C ATOM 301 O CYS A 21 6.079 3.253 -0.493 1.00 0.00 O ATOM 302 CB CYS A 21 4.991 1.037 1.318 1.00 0.00 C ATOM 303 SG CYS A 21 4.883 1.658 3.013 1.00 0.00 S ATOM 0 H CYS A 21 4.269 0.201 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 21 3.275 2.288 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.570 0.033 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.035 0.962 1.014 1.00 0.00 H new ATOM 0 HG CYS A 21 5.523 0.856 3.811 1.00 0.00 H new ATOM 308 N VAL A 22 4.551 4.368 0.633 1.00 0.00 N ATOM 309 CA VAL A 22 5.257 5.672 0.437 1.00 0.00 C ATOM 310 C VAL A 22 6.624 5.688 1.133 1.00 0.00 C ATOM 311 O VAL A 22 7.612 6.101 0.557 1.00 0.00 O ATOM 312 CB VAL A 22 4.332 6.709 1.071 1.00 0.00 C ATOM 313 CG1 VAL A 22 5.058 8.051 1.169 1.00 0.00 C ATOM 314 CG2 VAL A 22 3.080 6.868 0.206 1.00 0.00 C ATOM 0 H VAL A 22 3.685 4.426 1.169 1.00 0.00 H new ATOM 0 HA VAL A 22 5.454 5.864 -0.618 1.00 0.00 H new ATOM 0 HB VAL A 22 4.046 6.379 2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.397 8.790 1.622 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.951 7.938 1.784 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.345 8.383 0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.418 7.608 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.367 7.198 -0.792 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.562 5.912 0.137 1.00 0.00 H new ATOM 324 N ALA A 23 6.695 5.256 2.362 1.00 0.00 N ATOM 325 CA ALA A 23 8.009 5.268 3.076 1.00 0.00 C ATOM 326 C ALA A 23 8.978 4.312 2.386 1.00 0.00 C ATOM 327 O ALA A 23 10.140 4.608 2.193 1.00 0.00 O ATOM 328 CB ALA A 23 7.698 4.787 4.493 1.00 0.00 C ATOM 0 H ALA A 23 5.908 4.897 2.902 1.00 0.00 H new ATOM 0 HA ALA A 23 8.474 6.254 3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.616 4.769 5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.983 5.465 4.959 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.273 3.784 4.452 1.00 0.00 H new ATOM 334 N CYS A 24 8.487 3.175 2.002 1.00 0.00 N ATOM 335 CA CYS A 24 9.333 2.172 1.304 1.00 0.00 C ATOM 336 C CYS A 24 8.443 1.290 0.418 1.00 0.00 C ATOM 337 O CYS A 24 8.040 0.210 0.792 1.00 0.00 O ATOM 338 CB CYS A 24 10.037 1.387 2.424 1.00 0.00 C ATOM 339 SG CYS A 24 8.835 0.469 3.421 1.00 0.00 S ATOM 0 H CYS A 24 7.518 2.891 2.144 1.00 0.00 H new ATOM 0 HA CYS A 24 10.075 2.612 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.760 0.696 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.595 2.074 3.060 1.00 0.00 H new ATOM 0 HG CYS A 24 7.997 -0.141 2.637 1.00 0.00 H new ATOM 344 N GLU A 25 8.124 1.789 -0.754 1.00 0.00 N ATOM 345 CA GLU A 25 7.235 1.054 -1.715 1.00 0.00 C ATOM 346 C GLU A 25 7.367 -0.465 -1.576 1.00 0.00 C ATOM 347 O GLU A 25 8.212 -1.089 -2.189 1.00 0.00 O ATOM 348 CB GLU A 25 7.704 1.500 -3.102 1.00 0.00 C ATOM 349 CG GLU A 25 7.345 2.973 -3.325 1.00 0.00 C ATOM 350 CD GLU A 25 7.896 3.432 -4.677 1.00 0.00 C ATOM 351 OE1 GLU A 25 8.495 2.616 -5.358 1.00 0.00 O ATOM 352 OE2 GLU A 25 7.709 4.591 -5.007 1.00 0.00 O ATOM 0 H GLU A 25 8.449 2.694 -1.093 1.00 0.00 H new ATOM 0 HA GLU A 25 6.185 1.279 -1.528 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.781 1.361 -3.193 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.237 0.883 -3.869 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.263 3.103 -3.298 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.760 3.585 -2.524 1.00 0.00 H new ATOM 359 N THR A 26 6.529 -1.061 -0.772 1.00 0.00 N ATOM 360 CA THR A 26 6.591 -2.539 -0.588 1.00 0.00 C ATOM 361 C THR A 26 6.182 -3.244 -1.878 1.00 0.00 C ATOM 362 O THR A 26 5.407 -2.721 -2.654 1.00 0.00 O ATOM 363 CB THR A 26 5.593 -2.845 0.530 1.00 0.00 C ATOM 364 OG1 THR A 26 4.290 -2.455 0.120 1.00 0.00 O ATOM 365 CG2 THR A 26 5.984 -2.076 1.793 1.00 0.00 C ATOM 0 H THR A 26 5.803 -0.588 -0.234 1.00 0.00 H new ATOM 0 HA THR A 26 7.595 -2.883 -0.340 1.00 0.00 H new ATOM 0 HB THR A 26 5.603 -3.914 0.742 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.690 -2.453 0.895 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.271 -2.296 2.588 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.983 -2.377 2.108 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.977 -1.006 1.585 1.00 0.00 H new