USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 164 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 9 CYS SG : rot 124:sc= 0.219 USER MOD Set 1.2: A 12 CYS SG : rot -66:sc= -1.59 USER MOD Set 1.3: A 16 ASN : amide:sc= -1.66! C(o=-1.7!,f=-7.3!) USER MOD Set 1.4: A 23 CYS SG : rot 4:sc= 1.29 USER MOD Set 1.5: A 26 CYS SG : rot -70:sc= -0.86 USER MOD Set 1.6: A 28 THR OG1 : rot 92:sc= 0.881 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.0181 K(o=0.018,f=-0.98) USER MOD Single : A 17 LYS NZ :NH3+ -129:sc= -1.23 (180deg=-3.68!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.565 -2.285 5.282 1.00 0.00 N ATOM 99 CA TRP A 7 -2.465 -3.131 5.731 1.00 0.00 C ATOM 100 C TRP A 7 -1.320 -2.288 6.282 1.00 0.00 C ATOM 101 O TRP A 7 -0.954 -1.267 5.699 1.00 0.00 O ATOM 102 CB TRP A 7 -1.964 -4.006 4.582 1.00 0.00 C ATOM 103 CG TRP A 7 -1.721 -3.242 3.315 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.666 -2.729 2.473 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.450 -2.906 2.748 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.059 -2.094 1.417 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.701 -2.188 1.561 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.874 -3.141 3.127 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.326 -1.706 0.754 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.891 -2.660 2.323 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.613 -1.949 1.149 1.00 0.00 C ATOM 0 HA TRP A 7 -2.836 -3.773 6.530 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.039 -4.496 4.885 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.693 -4.793 4.389 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.733 -2.811 2.616 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.542 -1.628 0.649 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.099 -3.688 4.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.114 -1.159 -0.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.918 -2.836 2.606 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.430 -1.586 0.544 1.00 0.00 H new ATOM 122 N ASP A 8 -0.759 -2.721 7.405 1.00 0.00 N ATOM 123 CA ASP A 8 0.346 -2.006 8.034 1.00 0.00 C ATOM 124 C ASP A 8 1.687 -2.604 7.617 1.00 0.00 C ATOM 125 O ASP A 8 1.800 -3.812 7.405 1.00 0.00 O ATOM 126 CB ASP A 8 0.207 -2.044 9.556 1.00 0.00 C ATOM 127 CG ASP A 8 -1.223 -1.826 10.013 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.129 -2.488 9.465 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.434 -0.992 10.917 1.00 0.00 O ATOM 0 H ASP A 8 -1.051 -3.564 7.899 1.00 0.00 H new ATOM 0 HA ASP A 8 0.312 -0.969 7.701 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.561 -3.006 9.926 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.846 -1.278 9.996 1.00 0.00 H new ATOM 134 N CYS A 9 2.699 -1.752 7.502 1.00 0.00 N ATOM 135 CA CYS A 9 4.031 -2.195 7.110 1.00 0.00 C ATOM 136 C CYS A 9 4.687 -3.000 8.228 1.00 0.00 C ATOM 137 O CYS A 9 4.159 -3.088 9.337 1.00 0.00 O ATOM 138 CB CYS A 9 4.906 -0.991 6.752 1.00 0.00 C ATOM 139 SG CYS A 9 6.295 -1.387 5.643 1.00 0.00 S ATOM 0 H CYS A 9 2.622 -0.750 7.675 1.00 0.00 H new ATOM 0 HA CYS A 9 3.931 -2.837 6.235 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.284 -0.230 6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.300 -0.556 7.670 1.00 0.00 H new ATOM 0 HG CYS A 9 6.233 -0.636 4.584 1.00 0.00 H new ATOM 144 N ASP A 10 5.841 -3.587 7.928 1.00 0.00 N ATOM 145 CA ASP A 10 6.571 -4.384 8.907 1.00 0.00 C ATOM 146 C ASP A 10 8.033 -3.957 8.975 1.00 0.00 C ATOM 147 O ASP A 10 8.818 -4.510 9.745 1.00 0.00 O ATOM 148 CB ASP A 10 6.477 -5.870 8.558 1.00 0.00 C ATOM 149 CG ASP A 10 5.097 -6.264 8.069 1.00 0.00 C ATOM 150 OD1 ASP A 10 4.210 -6.495 8.917 1.00 0.00 O ATOM 151 OD2 ASP A 10 4.904 -6.340 6.838 1.00 0.00 O ATOM 0 H ASP A 10 6.291 -3.526 7.015 1.00 0.00 H new ATOM 0 HA ASP A 10 6.117 -4.218 9.884 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.213 -6.107 7.790 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.731 -6.463 9.436 1.00 0.00 H new ATOM 156 N THR A 11 8.394 -2.967 8.163 1.00 0.00 N ATOM 157 CA THR A 11 9.762 -2.467 8.129 1.00 0.00 C ATOM 158 C THR A 11 9.820 -0.998 8.530 1.00 0.00 C ATOM 159 O THR A 11 10.570 -0.618 9.430 1.00 0.00 O ATOM 160 CB THR A 11 10.385 -2.631 6.730 1.00 0.00 C ATOM 161 OG1 THR A 11 10.918 -3.951 6.582 1.00 0.00 O ATOM 162 CG2 THR A 11 11.488 -1.607 6.505 1.00 0.00 C ATOM 0 H THR A 11 7.757 -2.496 7.520 1.00 0.00 H new ATOM 0 HA THR A 11 10.333 -3.059 8.844 1.00 0.00 H new ATOM 0 HB THR A 11 9.603 -2.470 5.988 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.311 -4.047 5.689 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.913 -1.743 5.510 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.074 -0.602 6.589 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.268 -1.742 7.254 1.00 0.00 H new ATOM 170 N CYS A 12 9.023 -0.174 7.857 1.00 0.00 N ATOM 171 CA CYS A 12 8.983 1.255 8.143 1.00 0.00 C ATOM 172 C CYS A 12 7.817 1.592 9.067 1.00 0.00 C ATOM 173 O CYS A 12 7.732 2.699 9.601 1.00 0.00 O ATOM 174 CB CYS A 12 8.866 2.053 6.844 1.00 0.00 C ATOM 175 SG CYS A 12 7.151 2.375 6.320 1.00 0.00 S ATOM 0 H CYS A 12 8.396 -0.472 7.110 1.00 0.00 H new ATOM 0 HA CYS A 12 9.912 1.526 8.645 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.382 3.005 6.968 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.381 1.512 6.050 1.00 0.00 H new ATOM 0 HG CYS A 12 6.573 1.252 6.011 1.00 0.00 H new ATOM 180 N LEU A 13 6.919 0.631 9.252 1.00 0.00 N ATOM 181 CA LEU A 13 5.756 0.825 10.111 1.00 0.00 C ATOM 182 C LEU A 13 4.860 1.934 9.573 1.00 0.00 C ATOM 183 O LEU A 13 4.940 3.082 10.014 1.00 0.00 O ATOM 184 CB LEU A 13 6.201 1.159 11.537 1.00 0.00 C ATOM 185 CG LEU A 13 7.440 0.421 12.044 1.00 0.00 C ATOM 186 CD1 LEU A 13 8.081 1.180 13.195 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.079 -0.994 12.472 1.00 0.00 C ATOM 0 H LEU A 13 6.974 -0.291 8.819 1.00 0.00 H new ATOM 0 HA LEU A 13 5.185 -0.103 10.123 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.392 2.231 11.595 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.374 0.946 12.214 1.00 0.00 H new ATOM 0 HG LEU A 13 8.162 0.361 11.229 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.961 0.639 13.542 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.376 2.173 12.856 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.366 1.273 14.013 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.973 -1.505 12.830 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.339 -0.955 13.271 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.667 -1.537 11.622 1.00 0.00 H new ATOM 199 N VAL A 14 4.004 1.586 8.617 1.00 0.00 N ATOM 200 CA VAL A 14 3.089 2.551 8.020 1.00 0.00 C ATOM 201 C VAL A 14 1.884 1.856 7.398 1.00 0.00 C ATOM 202 O VAL A 14 2.024 0.833 6.728 1.00 0.00 O ATOM 203 CB VAL A 14 3.792 3.399 6.942 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.780 4.242 6.181 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.864 4.276 7.571 1.00 0.00 C ATOM 0 H VAL A 14 3.925 0.642 8.239 1.00 0.00 H new ATOM 0 HA VAL A 14 2.751 3.205 8.824 1.00 0.00 H new ATOM 0 HB VAL A 14 4.275 2.727 6.233 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.295 4.834 5.424 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.053 3.589 5.698 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.266 4.908 6.874 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.351 4.868 6.796 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.406 4.942 8.303 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.604 3.647 8.066 1.00 0.00 H new ATOM 215 N GLN A 15 0.700 2.417 7.625 1.00 0.00 N ATOM 216 CA GLN A 15 -0.529 1.848 7.086 1.00 0.00 C ATOM 217 C GLN A 15 -0.757 2.307 5.649 1.00 0.00 C ATOM 218 O GLN A 15 -0.410 3.429 5.283 1.00 0.00 O ATOM 219 CB GLN A 15 -1.723 2.246 7.956 1.00 0.00 C ATOM 220 CG GLN A 15 -1.612 1.770 9.395 1.00 0.00 C ATOM 221 CD GLN A 15 -2.752 2.265 10.263 1.00 0.00 C ATOM 222 OE1 GLN A 15 -3.544 3.111 9.846 1.00 0.00 O ATOM 223 NE2 GLN A 15 -2.842 1.739 11.480 1.00 0.00 N ATOM 0 H GLN A 15 0.567 3.264 8.178 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.430 0.763 7.090 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.822 3.331 7.948 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.634 1.839 7.517 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.594 0.680 9.413 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.666 2.112 9.815 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.164 1.040 11.785 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.589 2.034 12.109 1.00 0.00 H new ATOM 232 N ASN A 16 -1.343 1.432 4.840 1.00 0.00 N ATOM 233 CA ASN A 16 -1.617 1.746 3.443 1.00 0.00 C ATOM 234 C ASN A 16 -2.931 1.118 2.990 1.00 0.00 C ATOM 235 O ASN A 16 -3.341 0.073 3.498 1.00 0.00 O ATOM 236 CB ASN A 16 -0.472 1.256 2.554 1.00 0.00 C ATOM 237 CG ASN A 16 0.863 1.262 3.275 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.759 2.035 2.937 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.999 0.396 4.273 1.00 0.00 N ATOM 0 H ASN A 16 -1.638 0.499 5.128 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.702 2.829 3.351 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.691 0.246 2.208 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.407 1.889 1.669 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.874 0.353 4.795 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.228 -0.226 4.517 1.00 0.00 H new ATOM 246 N LYS A 17 -3.589 1.761 2.031 1.00 0.00 N ATOM 247 CA LYS A 17 -4.856 1.266 1.507 1.00 0.00 C ATOM 248 C LYS A 17 -4.663 -0.059 0.776 1.00 0.00 C ATOM 249 O LYS A 17 -3.629 -0.308 0.155 1.00 0.00 O ATOM 250 CB LYS A 17 -5.479 2.296 0.562 1.00 0.00 C ATOM 251 CG LYS A 17 -4.886 2.275 -0.836 1.00 0.00 C ATOM 252 CD LYS A 17 -5.724 3.084 -1.810 1.00 0.00 C ATOM 253 CE LYS A 17 -5.722 4.563 -1.454 1.00 0.00 C ATOM 254 NZ LYS A 17 -6.661 4.867 -0.339 1.00 0.00 N ATOM 0 H LYS A 17 -3.265 2.627 1.601 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.528 1.101 2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.552 2.114 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.351 3.291 0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.872 2.675 -0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.813 1.245 -1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.338 2.952 -2.821 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.748 2.710 -1.808 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.714 4.867 -1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.999 5.148 -2.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.281 5.656 -0.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.239 4.027 -0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.119 5.131 0.509 1.00 0.00 H new ATOM 268 N PRO A 18 -5.680 -0.930 0.849 1.00 0.00 N ATOM 269 CA PRO A 18 -5.645 -2.244 0.198 1.00 0.00 C ATOM 270 C PRO A 18 -5.714 -2.139 -1.322 1.00 0.00 C ATOM 271 O PRO A 18 -5.515 -3.126 -2.030 1.00 0.00 O ATOM 272 CB PRO A 18 -6.893 -2.942 0.743 1.00 0.00 C ATOM 273 CG PRO A 18 -7.818 -1.834 1.113 1.00 0.00 C ATOM 274 CD PRO A 18 -6.943 -0.701 1.571 1.00 0.00 C ATOM 0 HA PRO A 18 -4.717 -2.777 0.404 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.339 -3.596 -0.006 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.654 -3.563 1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.430 -1.535 0.262 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.502 -2.144 1.904 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.377 0.267 1.323 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.797 -0.718 2.651 1.00 0.00 H new ATOM 282 N GLU A 19 -5.997 -0.938 -1.816 1.00 0.00 N ATOM 283 CA GLU A 19 -6.093 -0.707 -3.252 1.00 0.00 C ATOM 284 C GLU A 19 -4.725 -0.372 -3.842 1.00 0.00 C ATOM 285 O GLU A 19 -4.570 -0.269 -5.058 1.00 0.00 O ATOM 286 CB GLU A 19 -7.077 0.428 -3.544 1.00 0.00 C ATOM 287 CG GLU A 19 -8.248 0.481 -2.577 1.00 0.00 C ATOM 288 CD GLU A 19 -9.460 1.174 -3.168 1.00 0.00 C ATOM 289 OE1 GLU A 19 -9.303 1.883 -4.184 1.00 0.00 O ATOM 290 OE2 GLU A 19 -10.567 1.008 -2.614 1.00 0.00 O ATOM 0 H GLU A 19 -6.164 -0.111 -1.243 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.457 -1.623 -3.718 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.544 1.378 -3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.459 0.315 -4.559 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.520 -0.533 -2.285 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.942 1.002 -1.670 1.00 0.00 H new ATOM 297 N ALA A 20 -3.737 -0.205 -2.969 1.00 0.00 N ATOM 298 CA ALA A 20 -2.383 0.116 -3.401 1.00 0.00 C ATOM 299 C ALA A 20 -1.590 -1.150 -3.708 1.00 0.00 C ATOM 300 O ALA A 20 -2.044 -2.260 -3.431 1.00 0.00 O ATOM 301 CB ALA A 20 -1.671 0.943 -2.341 1.00 0.00 C ATOM 0 H ALA A 20 -3.849 -0.287 -1.959 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.451 0.702 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.661 1.175 -2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.219 1.870 -2.174 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.622 0.377 -1.410 1.00 0.00 H new ATOM 307 N ILE A 21 -0.403 -0.975 -4.281 1.00 0.00 N ATOM 308 CA ILE A 21 0.453 -2.104 -4.624 1.00 0.00 C ATOM 309 C ILE A 21 1.725 -2.106 -3.783 1.00 0.00 C ATOM 310 O ILE A 21 2.435 -3.108 -3.714 1.00 0.00 O ATOM 311 CB ILE A 21 0.836 -2.087 -6.115 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.348 -2.535 -6.974 1.00 0.00 C ATOM 313 CG2 ILE A 21 2.044 -2.980 -6.362 1.00 0.00 C ATOM 314 CD1 ILE A 21 -1.337 -1.427 -7.265 1.00 0.00 C ATOM 0 H ILE A 21 -0.013 -0.063 -4.517 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.119 -3.008 -4.415 1.00 0.00 H new ATOM 0 HB ILE A 21 1.099 -1.067 -6.395 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.027 -2.933 -7.917 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.866 -3.350 -6.468 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.303 -2.958 -7.421 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.889 -2.620 -5.774 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.807 -4.002 -6.068 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.150 -1.816 -7.878 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.741 -1.044 -6.328 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.834 -0.621 -7.799 1.00 0.00 H new ATOM 326 N LYS A 22 2.005 -0.975 -3.144 1.00 0.00 N ATOM 327 CA LYS A 22 3.190 -0.845 -2.303 1.00 0.00 C ATOM 328 C LYS A 22 2.962 0.180 -1.198 1.00 0.00 C ATOM 329 O LYS A 22 1.939 0.864 -1.172 1.00 0.00 O ATOM 330 CB LYS A 22 4.398 -0.438 -3.150 1.00 0.00 C ATOM 331 CG LYS A 22 4.108 0.695 -4.119 1.00 0.00 C ATOM 332 CD LYS A 22 4.300 2.052 -3.464 1.00 0.00 C ATOM 333 CE LYS A 22 4.105 3.185 -4.461 1.00 0.00 C ATOM 334 NZ LYS A 22 2.668 3.398 -4.784 1.00 0.00 N ATOM 0 H LYS A 22 1.428 -0.135 -3.192 1.00 0.00 H new ATOM 0 HA LYS A 22 3.387 -1.813 -1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.211 -0.140 -2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.746 -1.305 -3.712 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.765 0.612 -4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.085 0.608 -4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.593 2.164 -2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.300 2.112 -3.035 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.526 4.104 -4.053 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.654 2.962 -5.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.577 4.178 -5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.273 2.529 -5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.148 3.636 -3.915 1.00 0.00 H new ATOM 348 N CYS A 23 3.924 0.284 -0.286 1.00 0.00 N ATOM 349 CA CYS A 23 3.829 1.227 0.822 1.00 0.00 C ATOM 350 C CYS A 23 3.851 2.666 0.315 1.00 0.00 C ATOM 351 O CYS A 23 4.365 2.947 -0.767 1.00 0.00 O ATOM 352 CB CYS A 23 4.978 1.004 1.808 1.00 0.00 C ATOM 353 SG CYS A 23 4.569 1.423 3.533 1.00 0.00 S ATOM 0 H CYS A 23 4.778 -0.273 -0.293 1.00 0.00 H new ATOM 0 HA CYS A 23 2.882 1.055 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.284 -0.041 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.834 1.601 1.493 1.00 0.00 H new ATOM 0 HG CYS A 23 3.316 1.760 3.612 1.00 0.00 H new ATOM 358 N VAL A 24 3.289 3.575 1.107 1.00 0.00 N ATOM 359 CA VAL A 24 3.245 4.986 0.739 1.00 0.00 C ATOM 360 C VAL A 24 4.263 5.793 1.537 1.00 0.00 C ATOM 361 O VAL A 24 4.175 7.018 1.614 1.00 0.00 O ATOM 362 CB VAL A 24 1.843 5.580 0.967 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.507 5.607 2.450 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.753 6.975 0.366 1.00 0.00 C ATOM 0 H VAL A 24 2.858 3.360 2.006 1.00 0.00 H new ATOM 0 HA VAL A 24 3.489 5.046 -0.322 1.00 0.00 H new ATOM 0 HB VAL A 24 1.113 4.944 0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.512 6.030 2.590 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.529 4.592 2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.239 6.218 2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.756 7.381 0.536 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.493 7.622 0.837 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.946 6.923 -0.706 1.00 0.00 H new ATOM 374 N ALA A 25 5.229 5.097 2.129 1.00 0.00 N ATOM 375 CA ALA A 25 6.266 5.750 2.918 1.00 0.00 C ATOM 376 C ALA A 25 7.648 5.210 2.563 1.00 0.00 C ATOM 377 O ALA A 25 8.596 5.974 2.381 1.00 0.00 O ATOM 378 CB ALA A 25 5.991 5.569 4.403 1.00 0.00 C ATOM 0 H ALA A 25 5.315 4.082 2.077 1.00 0.00 H new ATOM 0 HA ALA A 25 6.250 6.815 2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.773 6.062 4.981 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.025 6.009 4.651 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.977 4.506 4.644 1.00 0.00 H new ATOM 384 N CYS A 26 7.755 3.889 2.468 1.00 0.00 N ATOM 385 CA CYS A 26 9.020 3.246 2.138 1.00 0.00 C ATOM 386 C CYS A 26 8.966 2.623 0.746 1.00 0.00 C ATOM 387 O CYS A 26 9.992 2.232 0.190 1.00 0.00 O ATOM 388 CB CYS A 26 9.358 2.173 3.175 1.00 0.00 C ATOM 389 SG CYS A 26 8.379 0.646 3.012 1.00 0.00 S ATOM 0 H CYS A 26 6.980 3.243 2.615 1.00 0.00 H new ATOM 0 HA CYS A 26 9.799 4.008 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.416 1.924 3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.204 2.586 4.172 1.00 0.00 H new ATOM 0 HG CYS A 26 7.147 0.882 3.353 1.00 0.00 H new ATOM 394 N GLU A 27 7.763 2.536 0.188 1.00 0.00 N ATOM 395 CA GLU A 27 7.575 1.961 -1.139 1.00 0.00 C ATOM 396 C GLU A 27 7.806 0.452 -1.115 1.00 0.00 C ATOM 397 O GLU A 27 8.372 -0.115 -2.050 1.00 0.00 O ATOM 398 CB GLU A 27 8.524 2.618 -2.142 1.00 0.00 C ATOM 399 CG GLU A 27 8.630 4.126 -1.984 1.00 0.00 C ATOM 400 CD GLU A 27 9.777 4.539 -1.084 1.00 0.00 C ATOM 401 OE1 GLU A 27 10.937 4.218 -1.416 1.00 0.00 O ATOM 402 OE2 GLU A 27 9.515 5.185 -0.048 1.00 0.00 O ATOM 0 H GLU A 27 6.904 2.856 0.634 1.00 0.00 H new ATOM 0 HA GLU A 27 6.546 2.149 -1.447 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.516 2.179 -2.032 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.185 2.390 -3.153 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.761 4.582 -2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.696 4.511 -1.576 1.00 0.00 H new ATOM 409 N THR A 28 7.366 -0.191 -0.038 1.00 0.00 N ATOM 410 CA THR A 28 7.525 -1.632 0.109 1.00 0.00 C ATOM 411 C THR A 28 6.541 -2.388 -0.776 1.00 0.00 C ATOM 412 O THR A 28 5.412 -1.954 -1.002 1.00 0.00 O ATOM 413 CB THR A 28 7.326 -2.073 1.572 1.00 0.00 C ATOM 414 OG1 THR A 28 8.593 -2.369 2.170 1.00 0.00 O ATOM 415 CG2 THR A 28 6.424 -3.296 1.650 1.00 0.00 C ATOM 0 H THR A 28 6.897 0.264 0.745 1.00 0.00 H new ATOM 0 HA THR A 28 8.543 -1.870 -0.200 1.00 0.00 H new ATOM 0 HB THR A 28 6.851 -1.256 2.114 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.941 -1.567 2.613 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.298 -3.589 2.692 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.451 -3.059 1.220 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.876 -4.118 1.094 1.00 0.00 H new ATOM 423 N PRO A 29 6.976 -3.548 -1.290 1.00 0.00 N ATOM 424 CA PRO A 29 6.147 -4.391 -2.158 1.00 0.00 C ATOM 425 C PRO A 29 4.995 -5.044 -1.402 1.00 0.00 C ATOM 426 O PRO A 29 5.205 -5.941 -0.585 1.00 0.00 O ATOM 427 CB PRO A 29 7.127 -5.452 -2.663 1.00 0.00 C ATOM 428 CG PRO A 29 8.184 -5.521 -1.616 1.00 0.00 C ATOM 429 CD PRO A 29 8.311 -4.128 -1.063 1.00 0.00 C ATOM 0 HA PRO A 29 5.674 -3.816 -2.954 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.635 -6.416 -2.792 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.546 -5.175 -3.631 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.912 -6.228 -0.833 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.130 -5.861 -2.038 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.570 -4.138 -0.004 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.088 -3.561 -1.576 1.00 0.00 H new