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 -87:sc= 1.37 USER MOD Set 1.2: A 9 THR OG1 : rot -105:sc= 1.51 USER MOD Set 1.3: A 10 CYS SG : rot -150:sc= -4.03! USER MOD Set 1.4: A 14 ASN : amide:sc= -1.77 K(o=-2.5,f=-3.7!) USER MOD Set 1.5: A 21 CYS SG : rot 180:sc= 0.146 USER MOD Set 1.6: A 24 CYS SG : rot 40:sc= 0.238! USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.1!) 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 163:sc= 0.809! USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.928 -4.346 4.791 1.00 0.00 N ATOM 52 CA TRP A 5 -2.596 -4.727 5.345 1.00 0.00 C ATOM 53 C TRP A 5 -1.811 -3.477 5.760 1.00 0.00 C ATOM 54 O TRP A 5 -2.084 -2.380 5.311 1.00 0.00 O ATOM 55 CB TRP A 5 -1.897 -5.456 4.198 1.00 0.00 C ATOM 56 CG TRP A 5 -1.579 -4.482 3.110 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.434 -4.106 2.134 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.341 -3.759 2.865 1.00 0.00 C ATOM 59 NE1 TRP A 5 -1.796 -3.199 1.309 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.512 -2.953 1.717 1.00 0.00 C ATOM 61 CE3 TRP A 5 0.899 -3.719 3.517 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.504 -2.140 1.230 1.00 0.00 C ATOM 63 CZ3 TRP A 5 1.926 -2.899 3.027 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.727 -2.112 1.887 1.00 0.00 C ATOM 0 HA TRP A 5 -2.676 -5.349 6.237 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.983 -5.928 4.557 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.537 -6.251 3.814 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.449 -4.456 2.018 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.229 -2.765 0.494 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.064 -4.321 4.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.344 -1.536 0.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.879 -2.875 3.534 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.524 -1.483 1.518 1.00 0.00 H new ATOM 75 N ASP A 6 -0.832 -3.632 6.614 1.00 0.00 N ATOM 76 CA ASP A 6 -0.033 -2.446 7.051 1.00 0.00 C ATOM 77 C ASP A 6 1.463 -2.778 7.037 1.00 0.00 C ATOM 78 O ASP A 6 1.861 -3.909 7.233 1.00 0.00 O ATOM 79 CB ASP A 6 -0.501 -2.130 8.476 1.00 0.00 C ATOM 80 CG ASP A 6 -1.961 -1.678 8.445 1.00 0.00 C ATOM 81 OD1 ASP A 6 -2.388 -1.191 7.410 1.00 0.00 O ATOM 82 OD2 ASP A 6 -2.628 -1.824 9.456 1.00 0.00 O ATOM 0 H ASP A 6 -0.552 -4.522 7.026 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.178 -1.595 6.386 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.395 -3.011 9.109 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.123 -1.349 8.910 1.00 0.00 H new ATOM 87 N CYS A 7 2.292 -1.796 6.804 1.00 0.00 N ATOM 88 CA CYS A 7 3.764 -2.041 6.776 1.00 0.00 C ATOM 89 C CYS A 7 4.357 -1.850 8.178 1.00 0.00 C ATOM 90 O CYS A 7 4.206 -0.808 8.785 1.00 0.00 O ATOM 91 CB CYS A 7 4.305 -0.990 5.803 1.00 0.00 C ATOM 92 SG CYS A 7 5.978 -1.435 5.288 1.00 0.00 S ATOM 0 H CYS A 7 2.012 -0.830 6.631 1.00 0.00 H new ATOM 0 HA CYS A 7 4.020 -3.055 6.467 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.654 -0.918 4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.310 -0.009 6.279 1.00 0.00 H new ATOM 0 HG CYS A 7 6.836 -0.954 6.138 1.00 0.00 H new ATOM 97 N ASP A 8 5.025 -2.846 8.699 1.00 0.00 N ATOM 98 CA ASP A 8 5.617 -2.706 10.068 1.00 0.00 C ATOM 99 C ASP A 8 7.096 -2.305 9.993 1.00 0.00 C ATOM 100 O ASP A 8 7.728 -2.060 11.001 1.00 0.00 O ATOM 101 CB ASP A 8 5.473 -4.084 10.720 1.00 0.00 C ATOM 102 CG ASP A 8 6.133 -5.146 9.838 1.00 0.00 C ATOM 103 OD1 ASP A 8 6.827 -4.767 8.909 1.00 0.00 O ATOM 104 OD2 ASP A 8 5.932 -6.319 10.106 1.00 0.00 O ATOM 0 H ASP A 8 5.187 -3.744 8.243 1.00 0.00 H new ATOM 0 HA ASP A 8 5.112 -1.927 10.639 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.935 -4.079 11.707 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.419 -4.321 10.863 1.00 0.00 H new ATOM 109 N THR A 9 7.654 -2.224 8.815 1.00 0.00 N ATOM 110 CA THR A 9 9.088 -1.827 8.703 1.00 0.00 C ATOM 111 C THR A 9 9.234 -0.327 8.968 1.00 0.00 C ATOM 112 O THR A 9 10.289 0.152 9.331 1.00 0.00 O ATOM 113 CB THR A 9 9.489 -2.162 7.266 1.00 0.00 C ATOM 114 OG1 THR A 9 8.608 -1.508 6.366 1.00 0.00 O ATOM 115 CG2 THR A 9 9.416 -3.675 7.050 1.00 0.00 C ATOM 0 H THR A 9 7.183 -2.414 7.930 1.00 0.00 H new ATOM 0 HA THR A 9 9.719 -2.345 9.426 1.00 0.00 H new ATOM 0 HB THR A 9 10.509 -1.823 7.086 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.980 -2.160 5.991 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.702 -3.910 6.025 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.096 -4.174 7.740 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.398 -4.020 7.231 1.00 0.00 H new ATOM 123 N CYS A 10 8.179 0.418 8.778 1.00 0.00 N ATOM 124 CA CYS A 10 8.250 1.887 9.009 1.00 0.00 C ATOM 125 C CYS A 10 6.957 2.406 9.661 1.00 0.00 C ATOM 126 O CYS A 10 6.649 3.579 9.604 1.00 0.00 O ATOM 127 CB CYS A 10 8.460 2.480 7.616 1.00 0.00 C ATOM 128 SG CYS A 10 6.912 2.422 6.691 1.00 0.00 S ATOM 0 H CYS A 10 7.270 0.071 8.472 1.00 0.00 H new ATOM 0 HA CYS A 10 9.051 2.166 9.694 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.808 3.510 7.697 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.233 1.923 7.086 1.00 0.00 H new ATOM 0 HG CYS A 10 7.169 2.305 5.422 1.00 0.00 H new ATOM 133 N LEU A 11 6.213 1.538 10.295 1.00 0.00 N ATOM 134 CA LEU A 11 4.952 1.970 10.979 1.00 0.00 C ATOM 135 C LEU A 11 4.017 2.718 10.023 1.00 0.00 C ATOM 136 O LEU A 11 3.505 3.773 10.342 1.00 0.00 O ATOM 137 CB LEU A 11 5.408 2.894 12.107 1.00 0.00 C ATOM 138 CG LEU A 11 6.162 2.079 13.158 1.00 0.00 C ATOM 139 CD1 LEU A 11 6.820 3.025 14.163 1.00 0.00 C ATOM 140 CD2 LEU A 11 5.178 1.164 13.891 1.00 0.00 C ATOM 0 H LEU A 11 6.423 0.543 10.370 1.00 0.00 H new ATOM 0 HA LEU A 11 4.387 1.112 11.344 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.051 3.680 11.711 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.547 3.385 12.560 1.00 0.00 H new ATOM 0 HG LEU A 11 6.929 1.477 12.670 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.357 2.443 14.912 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.518 3.680 13.643 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.054 3.627 14.652 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.713 0.581 14.641 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.413 1.768 14.378 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.707 0.490 13.176 1.00 0.00 H new ATOM 152 N VAL A 12 3.773 2.174 8.867 1.00 0.00 N ATOM 153 CA VAL A 12 2.850 2.847 7.906 1.00 0.00 C ATOM 154 C VAL A 12 1.738 1.881 7.492 1.00 0.00 C ATOM 155 O VAL A 12 1.986 0.743 7.147 1.00 0.00 O ATOM 156 CB VAL A 12 3.713 3.228 6.705 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.809 3.622 5.535 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.602 4.417 7.077 1.00 0.00 C ATOM 0 H VAL A 12 4.171 1.293 8.543 1.00 0.00 H new ATOM 0 HA VAL A 12 2.369 3.723 8.341 1.00 0.00 H new ATOM 0 HB VAL A 12 4.335 2.380 6.419 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.423 3.894 4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.168 2.781 5.271 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.191 4.472 5.823 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.219 4.691 6.222 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.977 5.264 7.360 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.244 4.144 7.915 1.00 0.00 H new ATOM 168 N GLN A 13 0.512 2.324 7.527 1.00 0.00 N ATOM 169 CA GLN A 13 -0.615 1.429 7.141 1.00 0.00 C ATOM 170 C GLN A 13 -1.020 1.680 5.687 1.00 0.00 C ATOM 171 O GLN A 13 -1.085 2.807 5.238 1.00 0.00 O ATOM 172 CB GLN A 13 -1.757 1.806 8.084 1.00 0.00 C ATOM 173 CG GLN A 13 -1.389 1.419 9.517 1.00 0.00 C ATOM 174 CD GLN A 13 -2.512 1.847 10.462 1.00 0.00 C ATOM 175 OE1 GLN A 13 -3.533 2.341 10.026 1.00 0.00 O ATOM 176 NE2 GLN A 13 -2.369 1.677 11.748 1.00 0.00 N ATOM 0 H GLN A 13 0.242 3.267 7.806 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.349 0.375 7.218 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.952 2.877 8.025 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.673 1.298 7.783 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.231 0.343 9.586 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.453 1.898 9.806 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.513 1.262 12.116 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.114 1.959 12.386 1.00 0.00 H new ATOM 185 N ASN A 14 -1.309 0.640 4.953 1.00 0.00 N ATOM 186 CA ASN A 14 -1.728 0.830 3.531 1.00 0.00 C ATOM 187 C ASN A 14 -2.946 -0.040 3.224 1.00 0.00 C ATOM 188 O ASN A 14 -2.847 -1.244 3.090 1.00 0.00 O ATOM 189 CB ASN A 14 -0.530 0.413 2.668 1.00 0.00 C ATOM 190 CG ASN A 14 0.590 1.448 2.818 1.00 0.00 C ATOM 191 OD1 ASN A 14 0.366 2.530 3.320 1.00 0.00 O ATOM 192 ND2 ASN A 14 1.789 1.165 2.387 1.00 0.00 N ATOM 0 H ASN A 14 -1.274 -0.328 5.272 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.010 1.864 3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.174 -0.571 2.972 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.830 0.335 1.623 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.537 1.853 2.472 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.978 0.256 1.965 1.00 0.00 H new ATOM 199 N LYS A 15 -4.097 0.562 3.113 1.00 0.00 N ATOM 200 CA LYS A 15 -5.327 -0.224 2.818 1.00 0.00 C ATOM 201 C LYS A 15 -5.150 -1.026 1.525 1.00 0.00 C ATOM 202 O LYS A 15 -4.169 -0.868 0.826 1.00 0.00 O ATOM 203 CB LYS A 15 -6.430 0.822 2.657 1.00 0.00 C ATOM 204 CG LYS A 15 -7.040 1.136 4.023 1.00 0.00 C ATOM 205 CD LYS A 15 -7.563 2.574 4.029 1.00 0.00 C ATOM 206 CE LYS A 15 -7.310 3.206 5.399 1.00 0.00 C ATOM 207 NZ LYS A 15 -8.638 3.201 6.076 1.00 0.00 N ATOM 0 H LYS A 15 -4.239 1.567 3.214 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.557 -0.944 3.604 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.023 1.730 2.212 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.200 0.453 1.980 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.852 0.441 4.239 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.293 1.006 4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.067 3.155 3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.629 2.585 3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.575 2.636 5.967 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.921 4.219 5.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.546 3.620 7.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.315 3.757 5.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.980 2.223 6.162 1.00 0.00 H new ATOM 221 N PRO A 16 -6.114 -1.861 1.250 1.00 0.00 N ATOM 222 CA PRO A 16 -6.073 -2.701 0.026 1.00 0.00 C ATOM 223 C PRO A 16 -5.942 -1.818 -1.218 1.00 0.00 C ATOM 224 O PRO A 16 -5.385 -2.219 -2.221 1.00 0.00 O ATOM 225 CB PRO A 16 -7.418 -3.429 0.036 1.00 0.00 C ATOM 226 CG PRO A 16 -7.882 -3.372 1.456 1.00 0.00 C ATOM 227 CD PRO A 16 -7.322 -2.107 2.045 1.00 0.00 C ATOM 0 HA PRO A 16 -5.227 -3.388 0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.132 -2.947 -0.632 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.311 -4.460 -0.303 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.971 -3.374 1.507 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.535 -4.244 2.011 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.029 -1.281 1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.088 -2.227 3.103 1.00 0.00 H new ATOM 235 N GLU A 17 -6.453 -0.618 -1.161 1.00 0.00 N ATOM 236 CA GLU A 17 -6.360 0.292 -2.339 1.00 0.00 C ATOM 237 C GLU A 17 -4.895 0.645 -2.613 1.00 0.00 C ATOM 238 O GLU A 17 -4.487 0.809 -3.746 1.00 0.00 O ATOM 239 CB GLU A 17 -7.147 1.541 -1.941 1.00 0.00 C ATOM 240 CG GLU A 17 -8.628 1.188 -1.789 1.00 0.00 C ATOM 241 CD GLU A 17 -9.193 0.751 -3.141 1.00 0.00 C ATOM 242 OE1 GLU A 17 -9.006 1.478 -4.102 1.00 0.00 O ATOM 243 OE2 GLU A 17 -9.804 -0.304 -3.192 1.00 0.00 O ATOM 0 H GLU A 17 -6.931 -0.228 -0.349 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.755 -0.164 -3.247 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.761 1.943 -1.005 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.023 2.317 -2.696 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.748 0.389 -1.058 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.181 2.049 -1.414 1.00 0.00 H new ATOM 250 N ALA A 18 -4.105 0.766 -1.580 1.00 0.00 N ATOM 251 CA ALA A 18 -2.666 1.107 -1.772 1.00 0.00 C ATOM 252 C ALA A 18 -2.018 0.142 -2.770 1.00 0.00 C ATOM 253 O ALA A 18 -2.667 -0.721 -3.326 1.00 0.00 O ATOM 254 CB ALA A 18 -2.035 0.951 -0.389 1.00 0.00 C ATOM 0 H ALA A 18 -4.395 0.643 -0.610 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.531 2.112 -2.172 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.972 1.185 -0.446 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.520 1.632 0.311 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.163 -0.075 -0.044 1.00 0.00 H new ATOM 260 N VAL A 19 -0.740 0.279 -2.996 1.00 0.00 N ATOM 261 CA VAL A 19 -0.048 -0.630 -3.952 1.00 0.00 C ATOM 262 C VAL A 19 1.431 -0.693 -3.590 1.00 0.00 C ATOM 263 O VAL A 19 2.030 -1.749 -3.532 1.00 0.00 O ATOM 264 CB VAL A 19 -0.242 0.010 -5.327 1.00 0.00 C ATOM 265 CG1 VAL A 19 0.766 -0.586 -6.312 1.00 0.00 C ATOM 266 CG2 VAL A 19 -1.663 -0.268 -5.824 1.00 0.00 C ATOM 0 H VAL A 19 -0.145 0.983 -2.559 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.439 -1.647 -3.931 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.087 1.086 -5.252 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.629 -0.131 -7.293 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.779 -0.390 -5.959 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.609 -1.662 -6.386 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.801 0.188 -6.804 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.818 -1.344 -5.900 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.383 0.154 -5.123 1.00 0.00 H new ATOM 276 N LYS A 20 2.016 0.440 -3.321 1.00 0.00 N ATOM 277 CA LYS A 20 3.450 0.465 -2.934 1.00 0.00 C ATOM 278 C LYS A 20 3.672 1.530 -1.857 1.00 0.00 C ATOM 279 O LYS A 20 3.477 2.709 -2.073 1.00 0.00 O ATOM 280 CB LYS A 20 4.226 0.787 -4.212 1.00 0.00 C ATOM 281 CG LYS A 20 4.090 -0.381 -5.190 1.00 0.00 C ATOM 282 CD LYS A 20 4.844 -0.058 -6.481 1.00 0.00 C ATOM 283 CE LYS A 20 4.730 -1.240 -7.447 1.00 0.00 C ATOM 284 NZ LYS A 20 5.474 -0.813 -8.664 1.00 0.00 N ATOM 0 H LYS A 20 1.560 1.352 -3.353 1.00 0.00 H new ATOM 0 HA LYS A 20 3.784 -0.484 -2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.843 1.702 -4.664 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.276 0.962 -3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.488 -1.292 -4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.038 -0.566 -5.408 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.433 0.841 -6.940 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.892 0.146 -6.261 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.161 -2.144 -7.017 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.688 -1.462 -7.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.442 -1.572 -9.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.037 0.046 -9.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.464 -0.615 -8.414 1.00 0.00 H new ATOM 298 N CYS A 21 4.056 1.097 -0.696 1.00 0.00 N ATOM 299 CA CYS A 21 4.277 2.035 0.446 1.00 0.00 C ATOM 300 C CYS A 21 5.080 3.270 0.021 1.00 0.00 C ATOM 301 O CYS A 21 6.094 3.179 -0.639 1.00 0.00 O ATOM 302 CB CYS A 21 5.064 1.217 1.474 1.00 0.00 C ATOM 303 SG CYS A 21 5.041 2.062 3.074 1.00 0.00 S ATOM 0 H CYS A 21 4.231 0.116 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 21 3.333 2.413 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.629 0.222 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.092 1.084 1.137 1.00 0.00 H new ATOM 0 HG CYS A 21 5.708 1.363 3.944 1.00 0.00 H new ATOM 308 N VAL A 22 4.615 4.430 0.399 1.00 0.00 N ATOM 309 CA VAL A 22 5.326 5.691 0.024 1.00 0.00 C ATOM 310 C VAL A 22 6.722 5.753 0.657 1.00 0.00 C ATOM 311 O VAL A 22 7.694 6.065 0.000 1.00 0.00 O ATOM 312 CB VAL A 22 4.449 6.813 0.581 1.00 0.00 C ATOM 313 CG1 VAL A 22 5.163 8.155 0.406 1.00 0.00 C ATOM 314 CG2 VAL A 22 3.117 6.842 -0.171 1.00 0.00 C ATOM 0 H VAL A 22 3.769 4.561 0.954 1.00 0.00 H new ATOM 0 HA VAL A 22 5.472 5.763 -1.054 1.00 0.00 H new ATOM 0 HB VAL A 22 4.264 6.636 1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.537 8.954 0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.111 8.135 0.943 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.350 8.332 -0.653 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.492 7.642 0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.301 7.018 -1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.607 5.887 -0.045 1.00 0.00 H new ATOM 324 N ALA A 23 6.831 5.463 1.927 1.00 0.00 N ATOM 325 CA ALA A 23 8.172 5.514 2.585 1.00 0.00 C ATOM 326 C ALA A 23 9.091 4.472 1.954 1.00 0.00 C ATOM 327 O ALA A 23 10.221 4.742 1.598 1.00 0.00 O ATOM 328 CB ALA A 23 7.907 5.179 4.054 1.00 0.00 C ATOM 0 H ALA A 23 6.056 5.195 2.534 1.00 0.00 H new ATOM 0 HA ALA A 23 8.657 6.484 2.475 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.847 5.196 4.606 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.224 5.915 4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.462 4.187 4.126 1.00 0.00 H new ATOM 334 N CYS A 24 8.592 3.285 1.800 1.00 0.00 N ATOM 335 CA CYS A 24 9.390 2.193 1.178 1.00 0.00 C ATOM 336 C CYS A 24 8.456 1.264 0.388 1.00 0.00 C ATOM 337 O CYS A 24 8.047 0.223 0.854 1.00 0.00 O ATOM 338 CB CYS A 24 10.093 1.489 2.350 1.00 0.00 C ATOM 339 SG CYS A 24 8.884 0.710 3.451 1.00 0.00 S ATOM 0 H CYS A 24 7.649 3.017 2.082 1.00 0.00 H new ATOM 0 HA CYS A 24 10.130 2.548 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.781 0.736 1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.689 2.211 2.909 1.00 0.00 H new ATOM 0 HG CYS A 24 7.934 0.176 2.743 1.00 0.00 H new ATOM 344 N GLU A 25 8.112 1.680 -0.810 1.00 0.00 N ATOM 345 CA GLU A 25 7.185 0.900 -1.699 1.00 0.00 C ATOM 346 C GLU A 25 7.260 -0.607 -1.451 1.00 0.00 C ATOM 347 O GLU A 25 8.028 -1.315 -2.072 1.00 0.00 O ATOM 348 CB GLU A 25 7.650 1.220 -3.122 1.00 0.00 C ATOM 349 CG GLU A 25 7.323 2.678 -3.462 1.00 0.00 C ATOM 350 CD GLU A 25 7.881 3.018 -4.846 1.00 0.00 C ATOM 351 OE1 GLU A 25 8.459 2.138 -5.463 1.00 0.00 O ATOM 352 OE2 GLU A 25 7.721 4.153 -5.264 1.00 0.00 O ATOM 0 H GLU A 25 8.445 2.553 -1.220 1.00 0.00 H new ATOM 0 HA GLU A 25 6.147 1.175 -1.511 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.723 1.049 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.161 0.553 -3.832 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.244 2.833 -3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.752 3.342 -2.712 1.00 0.00 H new ATOM 359 N THR A 26 6.451 -1.095 -0.552 1.00 0.00 N ATOM 360 CA THR A 26 6.444 -2.555 -0.260 1.00 0.00 C ATOM 361 C THR A 26 6.384 -3.348 -1.568 1.00 0.00 C ATOM 362 O THR A 26 5.976 -2.834 -2.590 1.00 0.00 O ATOM 363 CB THR A 26 5.182 -2.786 0.572 1.00 0.00 C ATOM 364 OG1 THR A 26 4.132 -1.970 0.073 1.00 0.00 O ATOM 365 CG2 THR A 26 5.461 -2.425 2.033 1.00 0.00 C ATOM 0 H THR A 26 5.791 -0.542 -0.005 1.00 0.00 H new ATOM 0 HA THR A 26 7.341 -2.880 0.268 1.00 0.00 H new ATOM 0 HB THR A 26 4.889 -3.834 0.508 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.273 -2.298 0.412 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.562 -2.589 2.627 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.267 -3.051 2.415 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.753 -1.377 2.099 1.00 0.00 H new