USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.578 X(o=-0.58,f=-0.13) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0461 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.461 4.905 -4.094 1.00 1.56 N HETATM 2 CA PCA A 1 -5.425 4.529 -3.149 1.00 0.90 C HETATM 3 CB PCA A 1 -6.110 4.522 -1.770 1.00 1.89 C HETATM 4 CG PCA A 1 -7.609 4.560 -2.087 1.00 2.58 C HETATM 5 CD PCA A 1 -7.667 4.970 -3.545 1.00 2.27 C HETATM 6 OE PCA A 1 -8.697 5.306 -4.120 1.00 3.18 O HETATM 7 C PCA A 1 -4.851 3.161 -3.512 1.00 0.82 C HETATM 8 O PCA A 1 -5.588 2.185 -3.611 1.00 1.01 O HETATM 0 H2 PCA A 1 -6.844 5.837 -3.837 1.00 1.56 H new HETATM 0 HA PCA A 1 -4.582 5.220 -3.157 1.00 0.90 H new HETATM 0 HB2 PCA A 1 -5.847 3.631 -1.201 1.00 1.89 H new HETATM 0 HB3 PCA A 1 -5.809 5.382 -1.172 1.00 1.89 H new HETATM 0 HG2 PCA A 1 -8.075 3.588 -1.927 1.00 2.58 H new HETATM 0 HG3 PCA A 1 -8.133 5.273 -1.451 1.00 2.58 H new ATOM 15 N HIS A 2 -3.534 3.094 -3.706 1.00 0.61 N ATOM 16 CA HIS A 2 -2.815 1.889 -4.083 1.00 0.63 C ATOM 17 C HIS A 2 -1.346 2.273 -4.017 1.00 0.43 C ATOM 18 O HIS A 2 -0.760 2.730 -4.991 1.00 0.41 O ATOM 19 CB HIS A 2 -3.222 1.412 -5.491 1.00 0.77 C ATOM 20 CG HIS A 2 -2.368 0.316 -6.091 1.00 0.89 C ATOM 21 ND1 HIS A 2 -2.346 -0.024 -7.426 1.00 0.96 N ATOM 22 CD2 HIS A 2 -1.468 -0.495 -5.448 1.00 1.02 C ATOM 23 CE1 HIS A 2 -1.447 -1.013 -7.580 1.00 1.12 C ATOM 24 NE2 HIS A 2 -0.891 -1.335 -6.402 1.00 1.18 N ATOM 0 H HIS A 2 -2.924 3.905 -3.601 1.00 0.61 H new ATOM 0 HA HIS A 2 -3.040 1.052 -3.422 1.00 0.63 H new ATOM 0 HB2 HIS A 2 -4.253 1.061 -5.451 1.00 0.77 H new ATOM 0 HB3 HIS A 2 -3.203 2.270 -6.163 1.00 0.77 H new ATOM 0 HD2 HIS A 2 -1.245 -0.485 -4.391 1.00 1.02 H new ATOM 0 HE1 HIS A 2 -1.206 -1.483 -8.522 1.00 1.12 H new ATOM 0 HE2 HIS A 2 -0.185 -2.053 -6.236 1.00 1.18 H new ATOM 32 N TRP A 3 -0.766 2.144 -2.830 1.00 0.32 N ATOM 33 CA TRP A 3 0.620 2.467 -2.592 1.00 0.29 C ATOM 34 C TRP A 3 1.096 1.588 -1.453 1.00 0.31 C ATOM 35 O TRP A 3 0.303 0.855 -0.852 1.00 0.32 O ATOM 36 CB TRP A 3 0.756 3.976 -2.321 1.00 0.24 C ATOM 37 CG TRP A 3 1.375 4.422 -1.033 1.00 0.34 C ATOM 38 CD1 TRP A 3 0.716 4.642 0.125 1.00 0.38 C ATOM 39 CD2 TRP A 3 2.779 4.677 -0.741 1.00 0.55 C ATOM 40 NE1 TRP A 3 1.604 5.072 1.090 1.00 0.55 N ATOM 41 CE2 TRP A 3 2.897 5.103 0.611 1.00 0.63 C ATOM 42 CE3 TRP A 3 3.968 4.534 -1.480 1.00 0.73 C ATOM 43 CZ2 TRP A 3 4.137 5.400 1.198 1.00 0.82 C ATOM 44 CZ3 TRP A 3 5.220 4.815 -0.903 1.00 0.93 C ATOM 45 CH2 TRP A 3 5.305 5.249 0.433 1.00 0.95 C ATOM 0 H TRP A 3 -1.257 1.808 -2.002 1.00 0.32 H new ATOM 0 HA TRP A 3 1.253 2.267 -3.457 1.00 0.29 H new ATOM 0 HB2 TRP A 3 1.339 4.407 -3.135 1.00 0.24 H new ATOM 0 HB3 TRP A 3 -0.241 4.413 -2.377 1.00 0.24 H new ATOM 0 HD1 TRP A 3 -0.345 4.503 0.273 1.00 0.38 H new ATOM 0 HE1 TRP A 3 1.337 5.334 2.039 1.00 0.55 H new ATOM 0 HE3 TRP A 3 3.919 4.203 -2.507 1.00 0.73 H new ATOM 0 HZ2 TRP A 3 4.192 5.739 2.222 1.00 0.82 H new ATOM 0 HZ3 TRP A 3 6.120 4.697 -1.488 1.00 0.93 H new ATOM 0 HH2 TRP A 3 6.269 5.466 0.870 1.00 0.95 H new ATOM 56 N SER A 4 2.395 1.652 -1.197 1.00 0.41 N ATOM 57 CA SER A 4 3.080 0.983 -0.113 1.00 0.44 C ATOM 58 C SER A 4 2.666 1.624 1.203 1.00 0.26 C ATOM 59 O SER A 4 3.368 2.461 1.759 1.00 0.34 O ATOM 60 CB SER A 4 4.594 1.087 -0.349 1.00 0.69 C ATOM 61 OG SER A 4 4.878 1.059 -1.738 1.00 2.39 O ATOM 0 H SER A 4 3.029 2.204 -1.775 1.00 0.41 H new ATOM 0 HA SER A 4 2.814 -0.073 -0.071 1.00 0.44 H new ATOM 0 HB2 SER A 4 4.975 2.010 0.089 1.00 0.69 H new ATOM 0 HB3 SER A 4 5.104 0.263 0.150 1.00 0.69 H new ATOM 0 HG SER A 4 5.846 1.128 -1.875 1.00 2.39 H new ATOM 67 N TYR A 5 1.473 1.256 1.655 1.00 0.25 N ATOM 68 CA TYR A 5 0.842 1.811 2.829 1.00 0.32 C ATOM 69 C TYR A 5 1.560 1.280 4.080 1.00 0.28 C ATOM 70 O TYR A 5 2.757 1.019 4.076 1.00 0.20 O ATOM 71 CB TYR A 5 -0.653 1.465 2.755 1.00 0.53 C ATOM 72 CG TYR A 5 -1.542 2.334 3.629 1.00 0.72 C ATOM 73 CD1 TYR A 5 -1.512 3.734 3.480 1.00 1.36 C ATOM 74 CD2 TYR A 5 -2.380 1.754 4.602 1.00 2.06 C ATOM 75 CE1 TYR A 5 -2.294 4.558 4.307 1.00 1.40 C ATOM 76 CE2 TYR A 5 -3.163 2.573 5.434 1.00 2.23 C ATOM 77 CZ TYR A 5 -3.121 3.978 5.295 1.00 1.15 C ATOM 78 OH TYR A 5 -3.883 4.758 6.111 1.00 1.38 O ATOM 0 H TYR A 5 0.908 0.542 1.196 1.00 0.25 H new ATOM 0 HA TYR A 5 0.920 2.897 2.883 1.00 0.32 H new ATOM 0 HB2 TYR A 5 -0.983 1.554 1.720 1.00 0.53 H new ATOM 0 HB3 TYR A 5 -0.787 0.423 3.044 1.00 0.53 H new ATOM 0 HD1 TYR A 5 -0.882 4.178 2.723 1.00 1.36 H new ATOM 0 HD2 TYR A 5 -2.421 0.680 4.709 1.00 2.06 H new ATOM 0 HE1 TYR A 5 -2.263 5.631 4.188 1.00 1.40 H new ATOM 0 HE2 TYR A 5 -3.800 2.126 6.183 1.00 2.23 H new ATOM 0 HH TYR A 5 -4.389 4.189 6.729 1.00 1.38 H new ATOM 88 N GLY A 6 0.827 1.018 5.156 1.00 0.43 N ATOM 89 CA GLY A 6 1.399 0.384 6.340 1.00 0.37 C ATOM 90 C GLY A 6 1.704 -1.104 6.131 1.00 0.41 C ATOM 91 O GLY A 6 1.995 -1.805 7.096 1.00 0.74 O ATOM 0 H GLY A 6 -0.167 1.235 5.234 1.00 0.43 H new ATOM 0 HA2 GLY A 6 2.317 0.903 6.616 1.00 0.37 H new ATOM 0 HA3 GLY A 6 0.707 0.494 7.175 1.00 0.37 H new ATOM 95 N LEU A 7 1.613 -1.611 4.897 1.00 0.33 N ATOM 96 CA LEU A 7 1.912 -2.975 4.518 1.00 0.46 C ATOM 97 C LEU A 7 2.215 -2.981 3.018 1.00 0.31 C ATOM 98 O LEU A 7 2.530 -1.943 2.437 1.00 0.34 O ATOM 99 CB LEU A 7 0.756 -3.910 4.927 1.00 0.80 C ATOM 100 CG LEU A 7 -0.563 -3.669 4.167 1.00 0.94 C ATOM 101 CD1 LEU A 7 -1.275 -5.008 3.947 1.00 1.26 C ATOM 102 CD2 LEU A 7 -1.511 -2.749 4.941 1.00 1.08 C ATOM 0 H LEU A 7 1.313 -1.044 4.104 1.00 0.33 H new ATOM 0 HA LEU A 7 2.788 -3.359 5.041 1.00 0.46 H new ATOM 0 HB2 LEU A 7 1.068 -4.942 4.769 1.00 0.80 H new ATOM 0 HB3 LEU A 7 0.572 -3.793 5.995 1.00 0.80 H new ATOM 0 HG LEU A 7 -0.310 -3.193 3.219 1.00 0.94 H new ATOM 0 HD11 LEU A 7 -2.208 -4.840 3.410 1.00 1.26 H new ATOM 0 HD12 LEU A 7 -0.634 -5.669 3.364 1.00 1.26 H new ATOM 0 HD13 LEU A 7 -1.490 -5.469 4.911 1.00 1.26 H new ATOM 0 HD21 LEU A 7 -2.428 -2.606 4.369 1.00 1.08 H new ATOM 0 HD22 LEU A 7 -1.751 -3.200 5.904 1.00 1.08 H new ATOM 0 HD23 LEU A 7 -1.030 -1.784 5.102 1.00 1.08 H new ATOM 114 N ARG A 8 2.119 -4.155 2.397 1.00 0.40 N ATOM 115 CA ARG A 8 2.383 -4.375 0.981 1.00 0.41 C ATOM 116 C ARG A 8 1.699 -3.325 0.101 1.00 0.30 C ATOM 117 O ARG A 8 0.588 -2.892 0.413 1.00 0.27 O ATOM 118 CB ARG A 8 1.910 -5.790 0.609 1.00 0.52 C ATOM 119 CG ARG A 8 0.387 -5.948 0.789 1.00 0.82 C ATOM 120 CD ARG A 8 -0.351 -6.007 -0.555 1.00 1.52 C ATOM 121 NE ARG A 8 -1.769 -5.626 -0.415 1.00 1.38 N ATOM 122 CZ ARG A 8 -2.830 -6.229 -0.975 1.00 1.83 C ATOM 123 NH1 ARG A 8 -2.690 -7.346 -1.690 1.00 2.60 N ATOM 124 NH2 ARG A 8 -4.045 -5.702 -0.830 1.00 2.07 N ATOM 0 H ARG A 8 1.845 -5.008 2.885 1.00 0.40 H new ATOM 0 HA ARG A 8 3.454 -4.279 0.803 1.00 0.41 H new ATOM 0 HB2 ARG A 8 2.178 -6.003 -0.426 1.00 0.52 H new ATOM 0 HB3 ARG A 8 2.428 -6.522 1.229 1.00 0.52 H new ATOM 0 HG2 ARG A 8 0.182 -6.857 1.355 1.00 0.82 H new ATOM 0 HG3 ARG A 8 0.003 -5.114 1.376 1.00 0.82 H new ATOM 0 HD2 ARG A 8 0.136 -5.341 -1.267 1.00 1.52 H new ATOM 0 HD3 ARG A 8 -0.284 -7.015 -0.963 1.00 1.52 H new ATOM 0 HE ARG A 8 -1.965 -4.815 0.172 1.00 1.38 H new ATOM 0 HH11 ARG A 8 -1.765 -7.756 -1.819 1.00 2.60 H new ATOM 0 HH12 ARG A 8 -3.508 -7.790 -2.108 1.00 2.60 H new ATOM 0 HH21 ARG A 8 -4.168 -4.842 -0.295 1.00 2.07 H new ATOM 0 HH22 ARG A 8 -4.853 -6.158 -1.254 1.00 2.07 H new ATOM 138 N PRO A 9 2.305 -2.956 -1.036 1.00 0.40 N ATOM 139 CA PRO A 9 1.689 -2.024 -1.952 1.00 0.52 C ATOM 140 C PRO A 9 0.428 -2.645 -2.535 1.00 0.77 C ATOM 141 O PRO A 9 0.481 -3.513 -3.400 1.00 1.24 O ATOM 142 CB PRO A 9 2.745 -1.686 -3.002 1.00 0.64 C ATOM 143 CG PRO A 9 3.682 -2.892 -2.975 1.00 0.73 C ATOM 144 CD PRO A 9 3.586 -3.416 -1.539 1.00 0.56 C ATOM 0 HA PRO A 9 1.368 -1.102 -1.468 1.00 0.52 H new ATOM 0 HB2 PRO A 9 2.300 -1.547 -3.987 1.00 0.64 H new ATOM 0 HB3 PRO A 9 3.272 -0.764 -2.757 1.00 0.64 H new ATOM 0 HG2 PRO A 9 3.375 -3.650 -3.696 1.00 0.73 H new ATOM 0 HG3 PRO A 9 4.704 -2.607 -3.227 1.00 0.73 H new ATOM 0 HD2 PRO A 9 3.648 -4.504 -1.515 1.00 0.56 H new ATOM 0 HD3 PRO A 9 4.405 -3.036 -0.928 1.00 0.56 H new ATOM 152 N GLY A 10 -0.714 -2.212 -2.011 1.00 1.02 N ATOM 153 CA GLY A 10 -2.021 -2.702 -2.394 1.00 1.25 C ATOM 154 C GLY A 10 -3.035 -2.156 -1.402 1.00 1.46 C ATOM 155 O GLY A 10 -3.754 -2.917 -0.760 1.00 1.75 O ATOM 0 H GLY A 10 -0.750 -1.492 -1.290 1.00 1.02 H new ATOM 0 HA2 GLY A 10 -2.267 -2.381 -3.406 1.00 1.25 H new ATOM 0 HA3 GLY A 10 -2.035 -3.792 -2.393 1.00 1.25 H new HETATM 159 N NH2 A 11 -3.054 -0.837 -1.232 1.00 1.45 N TER 162 NH2 A 11