USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 1 SER N :NH3+ 135:sc= 0.00731 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.107 X(o=-0.11,f=-0.58) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.954 0.604 -8.427 1.00 0.00 N ATOM 2 CA SER A 1 -7.087 0.776 -7.248 1.00 0.00 C ATOM 3 C SER A 1 -5.611 0.645 -7.623 1.00 0.00 C ATOM 4 O SER A 1 -5.253 -0.226 -8.415 1.00 0.00 O ATOM 5 CB SER A 1 -7.451 -0.226 -6.148 1.00 0.00 C ATOM 6 OG SER A 1 -8.798 -0.059 -5.758 1.00 0.00 O ATOM 0 H1 SER A 1 -8.748 -0.023 -8.186 1.00 0.00 H new ATOM 0 H2 SER A 1 -8.323 1.530 -8.725 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.405 0.184 -9.204 1.00 0.00 H new ATOM 0 HA SER A 1 -7.251 1.783 -6.863 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.293 -1.243 -6.506 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.796 -0.086 -5.288 1.00 0.00 H new ATOM 0 HG SER A 1 -9.018 -0.706 -5.056 1.00 0.00 H new ATOM 14 N CYS A 2 -4.763 1.514 -7.059 1.00 0.00 N ATOM 15 CA CYS A 2 -3.331 1.538 -7.318 1.00 0.00 C ATOM 16 C CYS A 2 -2.571 1.859 -6.029 1.00 0.00 C ATOM 17 O CYS A 2 -3.161 2.312 -5.049 1.00 0.00 O ATOM 18 CB CYS A 2 -3.005 2.571 -8.408 1.00 0.00 C ATOM 19 SG CYS A 2 -4.002 2.540 -9.929 1.00 0.00 S ATOM 0 H CYS A 2 -5.065 2.230 -6.399 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.019 0.555 -7.671 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.097 3.564 -7.967 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.960 2.443 -8.690 1.00 0.00 H new ATOM 24 N HIS A 3 -1.259 1.606 -6.042 1.00 0.00 N ATOM 25 CA HIS A 3 -0.368 1.747 -4.900 1.00 0.00 C ATOM 26 C HIS A 3 1.068 1.894 -5.406 1.00 0.00 C ATOM 27 O HIS A 3 1.342 1.631 -6.575 1.00 0.00 O ATOM 28 CB HIS A 3 -0.501 0.523 -3.980 1.00 0.00 C ATOM 29 CG HIS A 3 0.018 -0.760 -4.585 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.509 -1.282 -5.767 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.023 -1.584 -4.152 1.00 0.00 C ATOM 32 CE1 HIS A 3 0.215 -2.377 -6.012 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.146 -2.603 -5.073 1.00 0.00 N ATOM 0 H HIS A 3 -0.776 1.286 -6.882 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.635 2.634 -4.325 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.037 0.719 -3.052 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.551 0.391 -3.718 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.611 -1.459 -3.255 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.067 -3.012 -6.873 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.812 -3.375 -5.046 1.00 0.00 H new ATOM 41 N PHE A 4 1.997 2.290 -4.529 1.00 0.00 N ATOM 42 CA PHE A 4 3.411 2.309 -4.872 1.00 0.00 C ATOM 43 C PHE A 4 3.982 0.897 -4.737 1.00 0.00 C ATOM 44 O PHE A 4 3.626 0.172 -3.810 1.00 0.00 O ATOM 45 CB PHE A 4 4.174 3.305 -3.996 1.00 0.00 C ATOM 46 CG PHE A 4 5.612 3.482 -4.442 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.899 4.280 -5.566 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.635 2.716 -3.852 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.204 4.328 -6.084 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.939 2.758 -4.375 1.00 0.00 C ATOM 51 CZ PHE A 4 8.223 3.562 -5.493 1.00 0.00 C ATOM 0 H PHE A 4 1.789 2.600 -3.580 1.00 0.00 H new ATOM 0 HA PHE A 4 3.526 2.638 -5.905 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.667 4.270 -4.021 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.157 2.963 -2.961 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.114 4.857 -6.031 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.418 2.095 -2.996 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.424 4.954 -6.936 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.723 2.173 -3.918 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.224 3.591 -5.897 1.00 0.00 H new ATOM 61 N GLY A 5 4.865 0.513 -5.664 1.00 0.00 N ATOM 62 CA GLY A 5 5.465 -0.808 -5.720 1.00 0.00 C ATOM 63 C GLY A 5 6.854 -0.739 -6.359 1.00 0.00 C ATOM 64 O GLY A 5 7.405 0.350 -6.516 1.00 0.00 O ATOM 0 H GLY A 5 5.184 1.132 -6.409 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.541 -1.222 -4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.827 -1.480 -6.294 1.00 0.00 H new ATOM 68 N PRO A 6 7.440 -1.892 -6.723 1.00 0.00 N ATOM 69 CA PRO A 6 8.788 -1.969 -7.269 1.00 0.00 C ATOM 70 C PRO A 6 8.890 -1.290 -8.637 1.00 0.00 C ATOM 71 O PRO A 6 9.916 -0.684 -8.939 1.00 0.00 O ATOM 72 CB PRO A 6 9.123 -3.462 -7.337 1.00 0.00 C ATOM 73 CG PRO A 6 7.754 -4.133 -7.443 1.00 0.00 C ATOM 74 CD PRO A 6 6.856 -3.219 -6.611 1.00 0.00 C ATOM 0 HA PRO A 6 9.502 -1.436 -6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.751 -3.693 -8.198 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.664 -3.792 -6.450 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.416 -4.198 -8.477 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.771 -5.149 -7.049 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.832 -3.230 -6.984 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.820 -3.545 -5.572 1.00 0.00 H new ATOM 82 N LEU A 7 7.824 -1.358 -9.445 1.00 0.00 N ATOM 83 CA LEU A 7 7.771 -0.746 -10.766 1.00 0.00 C ATOM 84 C LEU A 7 7.024 0.585 -10.657 1.00 0.00 C ATOM 85 O LEU A 7 5.991 0.788 -11.294 1.00 0.00 O ATOM 86 CB LEU A 7 7.102 -1.709 -11.760 1.00 0.00 C ATOM 87 CG LEU A 7 7.801 -3.076 -11.872 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.028 -3.953 -12.863 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.257 -2.949 -12.336 1.00 0.00 C ATOM 0 H LEU A 7 6.966 -1.848 -9.190 1.00 0.00 H new ATOM 0 HA LEU A 7 8.775 -0.546 -11.141 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.066 -1.865 -11.458 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.080 -1.242 -12.744 1.00 0.00 H new ATOM 0 HG LEU A 7 7.811 -3.527 -10.880 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.517 -4.924 -12.948 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.007 -4.091 -12.507 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.010 -3.469 -13.840 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.706 -3.940 -12.399 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.286 -2.474 -13.317 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.815 -2.343 -11.622 1.00 0.00 H new ATOM 101 N GLY A 8 7.571 1.494 -9.841 1.00 0.00 N ATOM 102 CA GLY A 8 7.028 2.826 -9.627 1.00 0.00 C ATOM 103 C GLY A 8 5.624 2.751 -9.033 1.00 0.00 C ATOM 104 O GLY A 8 5.402 2.036 -8.058 1.00 0.00 O ATOM 0 H GLY A 8 8.419 1.314 -9.304 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.681 3.386 -8.958 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.999 3.368 -10.572 1.00 0.00 H new ATOM 108 N TRP A 9 4.675 3.475 -9.636 1.00 0.00 N ATOM 109 CA TRP A 9 3.274 3.428 -9.252 1.00 0.00 C ATOM 110 C TRP A 9 2.602 2.260 -9.973 1.00 0.00 C ATOM 111 O TRP A 9 2.427 2.301 -11.190 1.00 0.00 O ATOM 112 CB TRP A 9 2.604 4.765 -9.577 1.00 0.00 C ATOM 113 CG TRP A 9 1.207 4.899 -9.057 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.081 4.889 -9.803 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.768 5.053 -7.674 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.021 5.046 -8.990 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.655 5.143 -7.662 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.427 5.135 -6.429 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.385 5.301 -6.474 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.704 5.295 -5.232 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.699 5.373 -5.252 1.00 0.00 C ATOM 0 H TRP A 9 4.867 4.112 -10.409 1.00 0.00 H new ATOM 0 HA TRP A 9 3.176 3.268 -8.178 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.211 5.571 -9.165 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.590 4.897 -10.659 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.049 4.775 -10.876 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.983 5.085 -9.326 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.505 5.074 -6.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.463 5.366 -6.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.231 5.358 -4.292 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.248 5.488 -4.329 1.00 0.00 H new ATOM 132 N VAL A 10 2.243 1.217 -9.218 1.00 0.00 N ATOM 133 CA VAL A 10 1.680 -0.023 -9.730 1.00 0.00 C ATOM 134 C VAL A 10 0.163 0.014 -9.546 1.00 0.00 C ATOM 135 O VAL A 10 -0.318 0.213 -8.433 1.00 0.00 O ATOM 136 CB VAL A 10 2.311 -1.214 -8.987 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.734 -2.545 -9.489 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.833 -1.232 -9.183 1.00 0.00 C ATOM 0 H VAL A 10 2.342 1.219 -8.203 1.00 0.00 H new ATOM 0 HA VAL A 10 1.897 -0.137 -10.792 1.00 0.00 H new ATOM 0 HB VAL A 10 2.079 -1.096 -7.929 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.197 -3.370 -8.947 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.657 -2.561 -9.322 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.938 -2.651 -10.555 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.259 -2.082 -8.649 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.062 -1.319 -10.245 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.261 -0.308 -8.794 1.00 0.00 H new ATOM 148 N CYS A 11 -0.588 -0.202 -10.632 1.00 0.00 N ATOM 149 CA CYS A 11 -2.041 -0.293 -10.599 1.00 0.00 C ATOM 150 C CYS A 11 -2.472 -1.757 -10.614 1.00 0.00 C ATOM 151 O CYS A 11 -1.963 -2.555 -11.400 1.00 0.00 O ATOM 152 CB CYS A 11 -2.654 0.507 -11.748 1.00 0.00 C ATOM 153 SG CYS A 11 -2.675 2.299 -11.468 1.00 0.00 S ATOM 0 H CYS A 11 -0.194 -0.319 -11.565 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.412 0.148 -9.674 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.096 0.298 -12.661 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.675 0.163 -11.913 1.00 0.00 H new ATOM 158 N LYS A 12 -3.405 -2.098 -9.719 1.00 0.00 N ATOM 159 CA LYS A 12 -3.850 -3.458 -9.461 1.00 0.00 C ATOM 160 C LYS A 12 -5.001 -3.800 -10.409 1.00 0.00 C ATOM 161 O LYS A 12 -6.139 -3.993 -9.985 1.00 0.00 O ATOM 162 CB LYS A 12 -4.248 -3.576 -7.981 1.00 0.00 C ATOM 163 CG LYS A 12 -3.029 -3.352 -7.073 1.00 0.00 C ATOM 164 CD LYS A 12 -3.396 -3.296 -5.584 1.00 0.00 C ATOM 165 CE LYS A 12 -4.063 -1.966 -5.215 1.00 0.00 C ATOM 166 NZ LYS A 12 -4.278 -1.859 -3.763 1.00 0.00 N ATOM 0 H LYS A 12 -3.882 -1.408 -9.139 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.052 -4.176 -9.649 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.021 -2.844 -7.747 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.674 -4.561 -7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.309 -4.155 -7.235 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.537 -2.421 -7.356 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.068 -4.120 -5.344 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.497 -3.432 -4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.440 -1.138 -5.554 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.018 -1.880 -5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.731 -0.948 -3.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.892 -2.636 -3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.363 -1.917 -3.271 1.00 0.00 H new HETATM 180 N NH2 A 13 -4.700 -3.874 -11.707 1.00 0.00 N TER 183 NH2 A 13