USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 hydrogens (6 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= -3.98! (180deg=-3.98!) USER MOD Single : A 5 ASN : amide:sc= 0.0594 K(o=0.059,f=-1.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -156:sc= -0.338 (180deg=-0.731) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.244 0.166 -0.378 1.00 0.00 N HETATM 2 CA PCA A 1 1.041 -1.017 -1.193 1.00 0.00 C HETATM 3 CB PCA A 1 0.911 -0.488 -2.634 1.00 0.00 C HETATM 4 CG PCA A 1 1.574 0.895 -2.575 1.00 0.00 C HETATM 5 CD PCA A 1 1.543 1.243 -1.098 1.00 0.00 C HETATM 6 OE PCA A 1 1.682 2.385 -0.667 1.00 0.00 O HETATM 7 C PCA A 1 2.206 -2.003 -1.047 1.00 0.00 C HETATM 8 O PCA A 1 2.040 -3.190 -1.325 1.00 0.00 O HETATM 0 H2 PCA A 1 0.439 0.813 -0.499 1.00 0.00 H new HETATM 0 HA PCA A 1 0.156 -1.577 -0.891 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.412 -1.142 -3.347 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.132 -0.419 -2.943 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.594 0.867 -2.959 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.029 1.627 -3.171 1.00 0.00 H new ATOM 15 N PRO A 2 3.381 -1.469 -0.621 1.00 0.00 N ATOM 16 CA PRO A 2 4.564 -2.295 -0.459 1.00 0.00 C ATOM 17 C PRO A 2 4.461 -3.159 0.799 1.00 0.00 C ATOM 18 O PRO A 2 5.246 -4.089 0.985 1.00 0.00 O ATOM 19 CB PRO A 2 5.726 -1.315 -0.413 1.00 0.00 C ATOM 20 CG PRO A 2 5.116 0.038 -0.084 1.00 0.00 C ATOM 21 CD PRO A 2 3.613 -0.068 -0.282 1.00 0.00 C ATOM 0 HA PRO A 2 4.694 -3.008 -1.273 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.455 -1.609 0.342 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.250 -1.285 -1.368 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.347 0.321 0.943 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.532 0.812 -0.729 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.074 0.215 0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.271 0.594 -1.078 1.00 0.00 H new ATOM 29 N ASP A 3 3.488 -2.822 1.632 1.00 0.00 N ATOM 30 CA ASP A 3 3.271 -3.557 2.867 1.00 0.00 C ATOM 31 C ASP A 3 2.402 -4.783 2.582 1.00 0.00 C ATOM 32 O ASP A 3 1.341 -4.668 1.970 1.00 0.00 O ATOM 33 CB ASP A 3 2.546 -2.694 3.901 1.00 0.00 C ATOM 34 CG ASP A 3 1.447 -1.792 3.335 1.00 0.00 C ATOM 35 OD1 ASP A 3 0.939 -2.023 2.227 1.00 0.00 O ATOM 36 OD2 ASP A 3 1.110 -0.802 4.090 1.00 0.00 O ATOM 0 H ASP A 3 2.840 -2.049 1.476 1.00 0.00 H new ATOM 0 HA ASP A 3 4.245 -3.850 3.260 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.106 -3.348 4.654 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.280 -2.070 4.411 1.00 0.00 H new ATOM 42 N PRO A 4 2.897 -5.960 3.050 1.00 0.00 N ATOM 43 CA PRO A 4 2.177 -7.207 2.851 1.00 0.00 C ATOM 44 C PRO A 4 0.972 -7.299 3.790 1.00 0.00 C ATOM 45 O PRO A 4 -0.028 -7.934 3.460 1.00 0.00 O ATOM 46 CB PRO A 4 3.206 -8.298 3.096 1.00 0.00 C ATOM 47 CG PRO A 4 4.335 -7.641 3.872 1.00 0.00 C ATOM 48 CD PRO A 4 4.149 -6.135 3.779 1.00 0.00 C ATOM 0 HA PRO A 4 1.754 -7.295 1.850 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.773 -9.123 3.661 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.568 -8.711 2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.321 -7.964 4.913 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.301 -7.933 3.461 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.098 -5.681 4.768 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.981 -5.665 3.255 1.00 0.00 H new ATOM 56 N ASN A 5 1.108 -6.658 4.941 1.00 0.00 N ATOM 57 CA ASN A 5 0.043 -6.660 5.929 1.00 0.00 C ATOM 58 C ASN A 5 -1.129 -5.824 5.412 1.00 0.00 C ATOM 59 O ASN A 5 -2.280 -6.250 5.485 1.00 0.00 O ATOM 60 CB ASN A 5 0.516 -6.048 7.250 1.00 0.00 C ATOM 61 CG ASN A 5 1.780 -6.744 7.755 1.00 0.00 C ATOM 62 OD1 ASN A 5 2.860 -6.602 7.205 1.00 0.00 O ATOM 63 ND2 ASN A 5 1.587 -7.502 8.831 1.00 0.00 N ATOM 0 H ASN A 5 1.940 -6.133 5.212 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.258 -7.694 6.098 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.712 -4.985 7.113 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.273 -6.132 7.997 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.370 -8.008 9.245 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.656 -7.577 9.242 1.00 0.00 H new ATOM 70 N ALA A 6 -0.794 -4.648 4.901 1.00 0.00 N ATOM 71 CA ALA A 6 -1.805 -3.747 4.371 1.00 0.00 C ATOM 72 C ALA A 6 -2.280 -4.264 3.012 1.00 0.00 C ATOM 73 O ALA A 6 -3.380 -3.935 2.570 1.00 0.00 O ATOM 74 CB ALA A 6 -1.233 -2.331 4.290 1.00 0.00 C ATOM 0 H ALA A 6 0.162 -4.298 4.843 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.672 -3.711 5.030 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.990 -1.655 3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.938 -2.000 5.286 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.363 -2.327 3.634 1.00 0.00 H new ATOM 80 N PHE A 7 -1.428 -5.063 2.388 1.00 0.00 N ATOM 81 CA PHE A 7 -1.748 -5.628 1.087 1.00 0.00 C ATOM 82 C PHE A 7 -2.945 -6.576 1.181 1.00 0.00 C ATOM 83 O PHE A 7 -3.675 -6.758 0.208 1.00 0.00 O ATOM 84 CB PHE A 7 -0.520 -6.419 0.630 1.00 0.00 C ATOM 85 CG PHE A 7 -0.785 -7.342 -0.562 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.249 -8.603 -0.354 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.554 -6.902 -1.827 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.494 -9.461 -1.458 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.799 -7.759 -2.932 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.264 -9.021 -2.725 1.00 0.00 C ATOM 0 H PHE A 7 -0.517 -5.333 2.758 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.003 -4.832 0.387 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.273 -5.719 0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.153 -7.016 1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.431 -8.952 0.652 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.184 -5.901 -1.992 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.863 -10.463 -1.292 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.616 -7.409 -3.937 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.450 -9.673 -3.566 1.00 0.00 H new ATOM 100 N TYR A 8 -3.109 -7.156 2.361 1.00 0.00 N ATOM 101 CA TYR A 8 -4.205 -8.080 2.594 1.00 0.00 C ATOM 102 C TYR A 8 -5.532 -7.333 2.743 1.00 0.00 C ATOM 103 O TYR A 8 -6.596 -7.889 2.474 1.00 0.00 O ATOM 104 CB TYR A 8 -3.885 -8.791 3.911 1.00 0.00 C ATOM 105 CG TYR A 8 -4.504 -10.186 4.032 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.811 -10.326 4.451 1.00 0.00 C ATOM 107 CD2 TYR A 8 -3.754 -11.302 3.724 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.393 -11.638 4.565 1.00 0.00 C ATOM 109 CE2 TYR A 8 -4.336 -12.614 3.838 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.627 -12.718 4.253 1.00 0.00 C ATOM 111 OH TYR A 8 -6.176 -13.957 4.361 1.00 0.00 O ATOM 0 H TYR A 8 -2.501 -7.004 3.166 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.306 -8.772 1.758 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.803 -8.875 4.013 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.237 -8.176 4.739 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.397 -9.452 4.693 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.730 -11.192 3.397 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.415 -11.762 4.891 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.760 -13.496 3.599 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.513 -14.632 4.105 1.00 0.00 H new ATOM 121 N GLY A 9 -5.425 -6.083 3.168 1.00 0.00 N ATOM 122 CA GLY A 9 -6.603 -5.254 3.355 1.00 0.00 C ATOM 123 C GLY A 9 -7.160 -4.781 2.010 1.00 0.00 C ATOM 124 O GLY A 9 -8.327 -4.401 1.916 1.00 0.00 O ATOM 0 H GLY A 9 -4.541 -5.624 3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.367 -5.817 3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.351 -4.391 3.972 1.00 0.00 H new ATOM 128 N LEU A 10 -6.299 -4.819 1.004 1.00 0.00 N ATOM 129 CA LEU A 10 -6.691 -4.400 -0.331 1.00 0.00 C ATOM 130 C LEU A 10 -7.853 -5.270 -0.814 1.00 0.00 C ATOM 131 O LEU A 10 -8.579 -4.888 -1.731 1.00 0.00 O ATOM 132 CB LEU A 10 -5.484 -4.410 -1.271 1.00 0.00 C ATOM 133 CG LEU A 10 -5.662 -3.675 -2.601 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.360 -2.999 -3.034 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.206 -4.615 -3.679 1.00 0.00 C ATOM 0 H LEU A 10 -5.332 -5.133 1.086 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.048 -3.370 -0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.636 -3.969 -0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.223 -5.447 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.401 -2.887 -2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.515 -2.484 -3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.054 -2.278 -2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.581 -3.752 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.323 -4.067 -4.614 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.510 -5.441 -3.827 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.173 -5.008 -3.365 1.00 0.00 H new ATOM 147 N MET A 11 -7.993 -6.423 -0.175 1.00 0.00 N ATOM 148 CA MET A 11 -9.056 -7.349 -0.529 1.00 0.00 C ATOM 149 C MET A 11 -10.400 -6.881 0.031 1.00 0.00 C ATOM 150 O MET A 11 -10.496 -6.516 1.202 1.00 0.00 O ATOM 151 CB MET A 11 -8.727 -8.737 0.024 1.00 0.00 C ATOM 152 CG MET A 11 -9.846 -9.732 -0.288 1.00 0.00 C ATOM 153 SD MET A 11 -11.104 -9.653 0.976 1.00 0.00 S ATOM 154 CE MET A 11 -12.543 -9.352 -0.036 1.00 0.00 C ATOM 0 H MET A 11 -7.389 -6.737 0.585 1.00 0.00 H new ATOM 0 HA MET A 11 -9.132 -7.389 -1.616 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.790 -9.091 -0.407 1.00 0.00 H new ATOM 0 HB3 MET A 11 -8.579 -8.677 1.102 1.00 0.00 H new ATOM 0 HG2 MET A 11 -10.282 -9.508 -1.261 1.00 0.00 H new ATOM 0 HG3 MET A 11 -9.440 -10.742 -0.346 1.00 0.00 H new ATOM 0 HE1 MET A 11 -13.313 -8.864 0.562 1.00 0.00 H new ATOM 0 HE2 MET A 11 -12.271 -8.708 -0.872 1.00 0.00 H new ATOM 0 HE3 MET A 11 -12.925 -10.299 -0.417 1.00 0.00 H new TER 164 MET A 11