USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 74 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 GLY N :NH3+ -103:sc= 0.0755 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -150:sc= -1.63! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.68 F(o=-3.8!,f=-1.7) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.040 -0.237 -4.948 1.00 0.00 N ATOM 2 CA GLY A 1 -7.581 -0.537 -4.893 1.00 0.00 C ATOM 3 C GLY A 1 -7.109 -0.517 -3.438 1.00 0.00 C ATOM 4 O GLY A 1 -7.770 0.015 -2.569 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.570 -1.118 -5.104 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.340 0.193 -4.050 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.229 0.424 -5.728 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.383 -1.512 -5.337 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.026 0.198 -5.476 1.00 0.00 H new ATOM 10 N ASN A 2 -5.964 -1.081 -3.168 1.00 0.00 N ATOM 11 CA ASN A 2 -5.443 -1.081 -1.782 1.00 0.00 C ATOM 12 C ASN A 2 -4.287 -0.099 -1.673 1.00 0.00 C ATOM 13 O ASN A 2 -3.131 -0.472 -1.691 1.00 0.00 O ATOM 14 CB ASN A 2 -4.962 -2.505 -1.498 1.00 0.00 C ATOM 15 CG ASN A 2 -6.134 -3.344 -0.993 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.839 -3.960 -1.769 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.372 -3.395 0.288 1.00 0.00 N ATOM 0 H ASN A 2 -5.368 -1.543 -3.855 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.207 -0.780 -1.065 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.547 -2.948 -2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.164 -2.490 -0.755 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.150 -3.952 0.640 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.780 -2.878 0.938 1.00 0.00 H new ATOM 24 N LEU A 3 -4.599 1.145 -1.497 1.00 0.00 N ATOM 25 CA LEU A 3 -3.521 2.162 -1.311 1.00 0.00 C ATOM 26 C LEU A 3 -2.637 1.594 -0.219 1.00 0.00 C ATOM 27 O LEU A 3 -1.438 1.778 -0.172 1.00 0.00 O ATOM 28 CB LEU A 3 -4.226 3.440 -0.850 1.00 0.00 C ATOM 29 CG LEU A 3 -4.271 4.443 -2.004 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.647 5.108 -2.050 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.196 5.512 -1.790 1.00 0.00 C ATOM 0 H LEU A 3 -5.551 1.510 -1.473 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.928 2.381 -2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.237 3.209 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.699 3.872 0.001 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.088 3.923 -2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.678 5.823 -2.872 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.414 4.348 -2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.831 5.628 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.226 6.228 -2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.381 6.031 -0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.214 5.039 -1.757 1.00 0.00 H new ATOM 43 N TRP A 4 -3.276 0.830 0.610 1.00 0.00 N ATOM 44 CA TRP A 4 -2.618 0.103 1.698 1.00 0.00 C ATOM 45 C TRP A 4 -1.221 -0.318 1.289 1.00 0.00 C ATOM 46 O TRP A 4 -0.219 0.164 1.776 1.00 0.00 O ATOM 47 CB TRP A 4 -3.488 -1.141 1.744 1.00 0.00 C ATOM 48 CG TRP A 4 -4.284 -1.166 2.956 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.968 -1.763 4.098 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.556 -0.578 3.112 1.00 0.00 C ATOM 51 NE1 TRP A 4 -5.007 -1.549 4.996 1.00 0.00 N ATOM 52 CE2 TRP A 4 -6.024 -0.808 4.411 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.317 0.137 2.219 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.264 -0.318 4.823 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.570 0.642 2.603 1.00 0.00 C ATOM 56 CH2 TRP A 4 -8.045 0.415 3.911 1.00 0.00 C ATOM 0 H TRP A 4 -4.284 0.678 0.566 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.524 0.669 2.625 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.143 -1.165 0.873 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.861 -2.031 1.697 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.063 -2.318 4.295 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.020 -1.891 5.957 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.950 0.311 1.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.619 -0.499 5.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.167 1.202 1.899 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.007 0.803 4.212 1.00 0.00 H new ATOM 67 N ALA A 5 -1.186 -1.246 0.388 1.00 0.00 N ATOM 68 CA ALA A 5 0.085 -1.789 -0.119 1.00 0.00 C ATOM 69 C ALA A 5 1.055 -0.665 -0.489 1.00 0.00 C ATOM 70 O ALA A 5 2.253 -0.862 -0.546 1.00 0.00 O ATOM 71 CB ALA A 5 -0.363 -2.565 -1.350 1.00 0.00 C ATOM 0 H ALA A 5 -2.017 -1.663 -0.031 1.00 0.00 H new ATOM 0 HA ALA A 5 0.623 -2.399 0.606 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.503 -3.024 -1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.069 -3.341 -1.054 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.845 -1.886 -2.053 1.00 0.00 H new ATOM 77 N THR A 6 0.553 0.512 -0.729 1.00 0.00 N ATOM 78 CA THR A 6 1.445 1.644 -1.077 1.00 0.00 C ATOM 79 C THR A 6 2.157 2.127 0.181 1.00 0.00 C ATOM 80 O THR A 6 3.071 2.925 0.128 1.00 0.00 O ATOM 81 CB THR A 6 0.507 2.723 -1.606 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.559 2.115 -2.322 1.00 0.00 O ATOM 83 CG2 THR A 6 1.278 3.659 -2.531 1.00 0.00 C ATOM 0 H THR A 6 -0.441 0.737 -0.698 1.00 0.00 H new ATOM 0 HA THR A 6 2.211 1.377 -1.805 1.00 0.00 H new ATOM 0 HB THR A 6 0.102 3.294 -0.771 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.868 2.722 -3.027 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.607 4.430 -2.909 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.093 4.126 -1.979 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.685 3.090 -3.367 1.00 0.00 H new ATOM 91 N GLY A 7 1.739 1.644 1.318 1.00 0.00 N ATOM 92 CA GLY A 7 2.384 2.069 2.585 1.00 0.00 C ATOM 93 C GLY A 7 3.149 0.888 3.183 1.00 0.00 C ATOM 94 O GLY A 7 3.908 1.036 4.120 1.00 0.00 O ATOM 0 H GLY A 7 0.978 0.973 1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.063 2.901 2.399 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.631 2.423 3.289 1.00 0.00 H new ATOM 98 N HIS A 8 2.951 -0.285 2.647 1.00 0.00 N ATOM 99 CA HIS A 8 3.665 -1.481 3.182 1.00 0.00 C ATOM 100 C HIS A 8 5.000 -1.668 2.456 1.00 0.00 C ATOM 101 O HIS A 8 5.928 -2.249 2.983 1.00 0.00 O ATOM 102 CB HIS A 8 2.731 -2.657 2.902 1.00 0.00 C ATOM 103 CG HIS A 8 3.470 -3.948 3.121 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.580 -4.484 2.516 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 3.076 -4.873 4.076 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.873 -5.719 3.084 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.937 -5.906 4.019 1.00 0.00 N flip ATOM 0 H HIS A 8 2.326 -0.468 1.862 1.00 0.00 H new ATOM 0 HA HIS A 8 3.893 -1.387 4.244 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.861 -2.608 3.557 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.362 -2.606 1.878 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.232 -4.781 4.744 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.683 -6.384 2.825 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.882 -6.731 4.617 1.00 0.00 H new ATOM 115 N PHE A 9 5.102 -1.183 1.249 1.00 0.00 N ATOM 116 CA PHE A 9 6.377 -1.336 0.490 1.00 0.00 C ATOM 117 C PHE A 9 7.250 -0.091 0.666 1.00 0.00 C ATOM 118 O PHE A 9 8.461 -0.171 0.714 1.00 0.00 O ATOM 119 CB PHE A 9 5.952 -1.490 -0.970 1.00 0.00 C ATOM 120 CG PHE A 9 5.539 -2.919 -1.226 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.447 -3.961 -1.006 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.246 -3.203 -1.683 1.00 0.00 C ATOM 123 CE1 PHE A 9 6.064 -5.287 -1.242 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.862 -4.528 -1.919 1.00 0.00 C ATOM 125 CZ PHE A 9 4.771 -5.570 -1.699 1.00 0.00 C ATOM 0 H PHE A 9 4.359 -0.688 0.755 1.00 0.00 H new ATOM 0 HA PHE A 9 6.964 -2.187 0.836 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.125 -0.816 -1.192 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.774 -1.214 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.444 -3.742 -0.654 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.545 -2.399 -1.853 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.765 -6.091 -1.072 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.865 -4.747 -2.271 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.475 -6.592 -1.882 1.00 0.00 H new ATOM 135 N MET A 10 6.642 1.056 0.774 1.00 0.00 N ATOM 136 CA MET A 10 7.428 2.306 0.959 1.00 0.00 C ATOM 137 C MET A 10 7.279 2.776 2.402 1.00 0.00 C ATOM 138 O MET A 10 8.103 3.510 2.910 1.00 0.00 O ATOM 139 CB MET A 10 6.810 3.317 -0.007 1.00 0.00 C ATOM 140 CG MET A 10 7.869 4.339 -0.424 1.00 0.00 C ATOM 141 SD MET A 10 7.195 5.417 -1.711 1.00 0.00 S ATOM 142 CE MET A 10 8.734 6.280 -2.113 1.00 0.00 C ATOM 0 H MET A 10 5.630 1.182 0.742 1.00 0.00 H new ATOM 0 HA MET A 10 8.492 2.172 0.763 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.419 2.804 -0.886 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.969 3.822 0.468 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.176 4.932 0.437 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.758 3.827 -0.792 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.547 7.009 -2.902 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.106 6.793 -1.226 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.477 5.559 -2.454 1.00 0.00 H new HETATM 152 N NH2 A 11 6.244 2.373 3.083 1.00 0.00 N TER 155 NH2 A 11