USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 66 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 Single : A 1 VAL N :NH3+ 136:sc= 0.0106 (180deg=-0.19) USER MOD Single : A 4 HIS : no HE2:sc= 0.366 K(o=0.37,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.252 -1.147 -2.185 1.00 0.00 N ATOM 2 CA VAL A 1 1.088 -0.775 -2.620 1.00 0.00 C ATOM 3 C VAL A 1 2.060 -1.939 -2.463 1.00 0.00 C ATOM 4 O VAL A 1 1.929 -2.751 -1.547 1.00 0.00 O ATOM 5 CB VAL A 1 1.621 0.434 -1.829 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.767 0.086 -0.355 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.946 0.908 -2.407 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.655 -0.381 -1.609 1.00 0.00 H new ATOM 0 H2 VAL A 1 -0.855 -1.309 -3.017 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.204 -2.017 -1.618 1.00 0.00 H new ATOM 0 HA VAL A 1 1.014 -0.506 -3.674 1.00 0.00 H new ATOM 0 HB VAL A 1 0.901 1.248 -1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.145 0.953 0.188 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.796 -0.200 0.049 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.465 -0.744 -0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.307 1.763 -1.835 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.676 0.101 -2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.805 1.201 -3.447 1.00 0.00 H new ATOM 17 N ASP A 2 3.035 -2.014 -3.362 1.00 0.00 N ATOM 18 CA ASP A 2 4.032 -3.078 -3.322 1.00 0.00 C ATOM 19 C ASP A 2 5.394 -2.532 -2.906 1.00 0.00 C ATOM 20 O ASP A 2 5.835 -1.494 -3.401 1.00 0.00 O ATOM 21 CB ASP A 2 4.136 -3.759 -4.688 1.00 0.00 C ATOM 22 CG ASP A 2 4.190 -2.762 -5.829 1.00 0.00 C ATOM 23 OD1 ASP A 2 5.157 -1.974 -5.883 1.00 0.00 O ATOM 24 OD2 ASP A 2 3.264 -2.769 -6.668 1.00 0.00 O ATOM 0 H ASP A 2 3.156 -1.351 -4.127 1.00 0.00 H new ATOM 0 HA ASP A 2 3.715 -3.812 -2.582 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.029 -4.383 -4.712 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.281 -4.420 -4.827 1.00 0.00 H new ATOM 29 N ILE A 3 6.055 -3.237 -1.994 1.00 0.00 N ATOM 30 CA ILE A 3 7.366 -2.823 -1.512 1.00 0.00 C ATOM 31 C ILE A 3 8.424 -3.878 -1.821 1.00 0.00 C ATOM 32 O ILE A 3 9.444 -3.968 -1.138 1.00 0.00 O ATOM 33 CB ILE A 3 7.351 -2.557 0.005 1.00 0.00 C ATOM 34 CG1 ILE A 3 6.879 -3.802 0.758 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.458 -1.368 0.324 1.00 0.00 C ATOM 36 CD1 ILE A 3 6.998 -3.681 2.261 1.00 0.00 C ATOM 0 H ILE A 3 5.704 -4.098 -1.574 1.00 0.00 H new ATOM 0 HA ILE A 3 7.615 -1.898 -2.032 1.00 0.00 H new ATOM 0 HB ILE A 3 8.365 -2.323 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.839 -4.001 0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.461 -4.661 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.457 -1.192 1.400 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.834 -0.483 -0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.442 -1.576 -0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.645 -4.600 2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.041 -3.513 2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.394 -2.843 2.607 1.00 0.00 H new ATOM 48 N HIS A 4 8.174 -4.673 -2.856 1.00 0.00 N ATOM 49 CA HIS A 4 9.106 -5.721 -3.258 1.00 0.00 C ATOM 50 C HIS A 4 8.715 -6.306 -4.612 1.00 0.00 C ATOM 51 O HIS A 4 7.551 -6.631 -4.847 1.00 0.00 O ATOM 52 CB HIS A 4 9.147 -6.828 -2.204 1.00 0.00 C ATOM 53 CG HIS A 4 10.399 -7.648 -2.246 1.00 0.00 C ATOM 54 ND1 HIS A 4 10.652 -8.586 -3.225 1.00 0.00 N ATOM 55 CD2 HIS A 4 11.473 -7.667 -1.423 1.00 0.00 C ATOM 56 CE1 HIS A 4 11.827 -9.147 -3.001 1.00 0.00 C ATOM 57 NE2 HIS A 4 12.346 -8.606 -1.914 1.00 0.00 N ATOM 0 H HIS A 4 7.334 -4.612 -3.432 1.00 0.00 H new ATOM 0 HA HIS A 4 10.097 -5.277 -3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.048 -6.381 -1.215 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.288 -7.484 -2.344 1.00 0.00 H new ATOM 0 HD1 HIS A 4 10.029 -8.811 -4.001 1.00 0.00 H new ATOM 0 HD2 HIS A 4 11.617 -7.057 -0.543 1.00 0.00 H new ATOM 0 HE1 HIS A 4 12.285 -9.917 -3.604 1.00 0.00 H new ATOM 65 N VAL A 5 9.695 -6.436 -5.500 1.00 0.00 N ATOM 66 CA VAL A 5 9.454 -6.982 -6.831 1.00 0.00 C ATOM 67 C VAL A 5 9.050 -8.450 -6.757 1.00 0.00 C ATOM 68 O VAL A 5 8.830 -8.990 -5.673 1.00 0.00 O ATOM 69 CB VAL A 5 10.700 -6.847 -7.727 1.00 0.00 C ATOM 70 CG1 VAL A 5 11.162 -5.399 -7.785 1.00 0.00 C ATOM 71 CG2 VAL A 5 11.816 -7.752 -7.226 1.00 0.00 C ATOM 0 H VAL A 5 10.664 -6.171 -5.322 1.00 0.00 H new ATOM 0 HA VAL A 5 8.638 -6.406 -7.268 1.00 0.00 H new ATOM 0 HB VAL A 5 10.436 -7.159 -8.737 1.00 0.00 H new ATOM 0 HG11 VAL A 5 12.043 -5.323 -8.422 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.364 -4.779 -8.193 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.410 -5.056 -6.781 1.00 0.00 H new ATOM 0 HG21 VAL A 5 12.689 -7.644 -7.870 1.00 0.00 H new ATOM 0 HG22 VAL A 5 12.081 -7.472 -6.206 1.00 0.00 H new ATOM 0 HG23 VAL A 5 11.479 -8.788 -7.242 1.00 0.00 H new ATOM 81 N TRP A 6 8.955 -9.090 -7.917 1.00 0.00 N ATOM 82 CA TRP A 6 8.577 -10.497 -7.985 1.00 0.00 C ATOM 83 C TRP A 6 9.733 -11.392 -7.551 1.00 0.00 C ATOM 84 O TRP A 6 10.899 -11.067 -7.774 1.00 0.00 O ATOM 85 CB TRP A 6 8.139 -10.861 -9.404 1.00 0.00 C ATOM 86 CG TRP A 6 6.683 -10.614 -9.658 1.00 0.00 C ATOM 87 CD1 TRP A 6 5.707 -11.556 -9.817 1.00 0.00 C ATOM 88 CD2 TRP A 6 6.040 -9.341 -9.786 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.496 -10.946 -10.035 1.00 0.00 N ATOM 90 CE2 TRP A 6 4.672 -9.588 -10.019 1.00 0.00 C ATOM 91 CE3 TRP A 6 6.484 -8.018 -9.723 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.750 -8.559 -10.191 1.00 0.00 C ATOM 93 CZ3 TRP A 6 5.568 -6.998 -9.893 1.00 0.00 C ATOM 94 CH2 TRP A 6 4.213 -7.273 -10.124 1.00 0.00 C ATOM 0 H TRP A 6 9.134 -8.657 -8.823 1.00 0.00 H new ATOM 0 HA TRP A 6 7.742 -10.657 -7.303 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.728 -10.284 -10.117 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.359 -11.913 -9.586 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.864 -12.624 -9.777 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.609 -11.427 -10.185 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.526 -7.796 -9.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.706 -8.768 -10.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.901 -5.972 -9.847 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.521 -6.454 -10.252 1.00 0.00 H new ATOM 105 N ASP A 7 9.402 -12.519 -6.930 1.00 0.00 N ATOM 106 CA ASP A 7 10.413 -13.461 -6.466 1.00 0.00 C ATOM 107 C ASP A 7 10.414 -14.723 -7.323 1.00 0.00 C ATOM 108 O ASP A 7 10.413 -15.839 -6.804 1.00 0.00 O ATOM 109 CB ASP A 7 10.168 -13.825 -5.001 1.00 0.00 C ATOM 110 CG ASP A 7 11.436 -14.255 -4.291 1.00 0.00 C ATOM 111 OD1 ASP A 7 12.472 -14.414 -4.970 1.00 0.00 O ATOM 112 OD2 ASP A 7 11.394 -14.432 -3.055 1.00 0.00 O ATOM 0 H ASP A 7 8.441 -12.802 -6.737 1.00 0.00 H new ATOM 0 HA ASP A 7 11.388 -12.982 -6.555 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.739 -12.967 -4.484 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.435 -14.630 -4.947 1.00 0.00 H new ATOM 117 N GLY A 8 10.415 -14.539 -8.640 1.00 0.00 N ATOM 118 CA GLY A 8 10.414 -15.671 -9.548 1.00 0.00 C ATOM 119 C GLY A 8 9.039 -16.290 -9.701 1.00 0.00 C ATOM 120 O GLY A 8 8.914 -17.460 -10.063 1.00 0.00 O ATOM 0 H GLY A 8 10.416 -13.626 -9.094 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.775 -15.350 -10.525 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.110 -16.426 -9.183 1.00 0.00 H new ATOM 124 N VAL A 9 8.004 -15.505 -9.422 1.00 0.00 N ATOM 125 CA VAL A 9 6.631 -15.984 -9.530 1.00 0.00 C ATOM 126 C VAL A 9 6.012 -15.583 -10.865 1.00 0.00 C ATOM 127 O VAL A 9 6.474 -14.648 -11.519 1.00 0.00 O ATOM 128 CB VAL A 9 5.755 -15.438 -8.386 1.00 0.00 C ATOM 129 CG1 VAL A 9 4.378 -16.085 -8.413 1.00 0.00 C ATOM 130 CG2 VAL A 9 6.432 -15.663 -7.043 1.00 0.00 C ATOM 0 H VAL A 9 8.090 -14.535 -9.120 1.00 0.00 H new ATOM 0 HA VAL A 9 6.669 -17.071 -9.462 1.00 0.00 H new ATOM 0 HB VAL A 9 5.629 -14.365 -8.528 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.773 -15.687 -7.598 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.893 -15.868 -9.365 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.481 -17.164 -8.296 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.799 -15.271 -6.246 1.00 0.00 H new ATOM 0 HG22 VAL A 9 6.590 -16.731 -6.889 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.393 -15.149 -7.029 1.00 0.00 H new TER 140 VAL A 9