USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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+ -147:sc= -0.367! (180deg=-4.67!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.174 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.85 F(o=-1.6!,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.108 0.698 3.416 1.00 0.00 N ATOM 2 CA SER A 1 1.993 -0.487 3.415 1.00 0.00 C ATOM 3 C SER A 1 2.686 -0.592 2.061 1.00 0.00 C ATOM 4 O SER A 1 3.896 -0.809 1.987 1.00 0.00 O ATOM 5 CB SER A 1 1.145 -1.727 3.679 1.00 0.00 C ATOM 6 OG SER A 1 -0.223 -1.336 3.790 1.00 0.00 O ATOM 0 H1 SER A 1 1.078 1.108 4.371 1.00 0.00 H new ATOM 0 H2 SER A 1 1.474 1.405 2.747 1.00 0.00 H new ATOM 0 H3 SER A 1 0.149 0.415 3.130 1.00 0.00 H new ATOM 0 HA SER A 1 2.753 -0.399 4.191 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.267 -2.447 2.869 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.472 -2.219 4.595 1.00 0.00 H new ATOM 0 HG SER A 1 -0.777 -2.127 3.958 1.00 0.00 H new ATOM 14 N ARG A 2 1.914 -0.443 0.990 1.00 0.00 N ATOM 15 CA ARG A 2 2.467 -0.542 -0.351 1.00 0.00 C ATOM 16 C ARG A 2 3.600 0.455 -0.570 1.00 0.00 C ATOM 17 O ARG A 2 4.659 0.101 -1.083 1.00 0.00 O ATOM 18 CB ARG A 2 1.368 -0.285 -1.382 1.00 0.00 C ATOM 19 CG ARG A 2 1.583 -1.178 -2.607 1.00 0.00 C ATOM 20 CD ARG A 2 1.012 -0.493 -3.840 1.00 0.00 C ATOM 21 NE ARG A 2 1.543 0.847 -3.919 1.00 0.00 N ATOM 22 CZ ARG A 2 2.848 1.059 -3.990 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.294 2.249 -3.792 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.669 0.075 -4.258 1.00 0.00 N ATOM 0 H ARG A 2 0.912 -0.255 1.025 1.00 0.00 H new ATOM 0 HA ARG A 2 2.870 -1.548 -0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.391 -0.485 -0.942 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.375 0.763 -1.680 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.646 -1.373 -2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.099 -2.143 -2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.272 -1.055 -4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.076 -0.465 -3.785 1.00 0.00 H new ATOM 0 HE ARG A 2 0.904 1.642 -3.920 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.646 3.009 -3.585 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.296 2.433 -3.842 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.305 -0.865 -4.414 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.673 0.248 -4.311 1.00 0.00 H new ATOM 38 N PHE A 3 3.374 1.705 -0.199 1.00 0.00 N ATOM 39 CA PHE A 3 4.400 2.724 -0.394 1.00 0.00 C ATOM 40 C PHE A 3 5.574 2.531 0.556 1.00 0.00 C ATOM 41 O PHE A 3 6.722 2.778 0.190 1.00 0.00 O ATOM 42 CB PHE A 3 3.812 4.113 -0.202 1.00 0.00 C ATOM 43 CG PHE A 3 4.101 4.888 -1.452 1.00 0.00 C ATOM 44 CD1 PHE A 3 3.072 5.180 -2.348 1.00 0.00 C ATOM 45 CD2 PHE A 3 5.413 5.279 -1.734 1.00 0.00 C ATOM 46 CE1 PHE A 3 3.354 5.862 -3.530 1.00 0.00 C ATOM 47 CE2 PHE A 3 5.693 5.969 -2.916 1.00 0.00 C ATOM 48 CZ PHE A 3 4.660 6.255 -3.812 1.00 0.00 C ATOM 0 H PHE A 3 2.510 2.037 0.230 1.00 0.00 H new ATOM 0 HA PHE A 3 4.768 2.622 -1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.738 4.056 -0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.254 4.602 0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.059 4.878 -2.126 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.208 5.048 -1.040 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.560 6.086 -4.227 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.704 6.280 -3.136 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.875 6.784 -4.729 1.00 0.00 H new ATOM 58 N GLU A 4 5.284 2.103 1.774 1.00 0.00 N ATOM 59 CA GLU A 4 6.321 1.896 2.766 1.00 0.00 C ATOM 60 C GLU A 4 7.359 0.883 2.281 1.00 0.00 C ATOM 61 O GLU A 4 8.555 1.066 2.498 1.00 0.00 O ATOM 62 CB GLU A 4 5.675 1.419 4.062 1.00 0.00 C ATOM 63 CG GLU A 4 4.727 2.505 4.583 1.00 0.00 C ATOM 64 CD GLU A 4 3.301 2.203 4.152 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.029 2.279 2.964 1.00 0.00 O ATOM 66 OE2 GLU A 4 2.499 1.886 5.010 1.00 0.00 O1- ATOM 0 H GLU A 4 4.340 1.893 2.097 1.00 0.00 H new ATOM 0 HA GLU A 4 6.842 2.838 2.937 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.126 0.493 3.889 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.442 1.201 4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.783 2.557 5.670 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.032 3.479 4.201 1.00 0.00 H new ATOM 73 N LEU A 5 6.912 -0.177 1.615 1.00 0.00 N ATOM 74 CA LEU A 5 7.835 -1.173 1.113 1.00 0.00 C ATOM 75 C LEU A 5 8.820 -0.525 0.152 1.00 0.00 C ATOM 76 O LEU A 5 10.010 -0.841 0.145 1.00 0.00 O ATOM 77 CB LEU A 5 7.051 -2.264 0.396 1.00 0.00 C ATOM 78 CG LEU A 5 6.164 -3.011 1.397 1.00 0.00 C ATOM 79 CD1 LEU A 5 4.785 -3.240 0.781 1.00 0.00 C ATOM 80 CD2 LEU A 5 6.799 -4.363 1.745 1.00 0.00 C ATOM 0 H LEU A 5 5.929 -0.362 1.415 1.00 0.00 H new ATOM 0 HA LEU A 5 8.390 -1.610 1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.437 -1.826 -0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.737 -2.960 -0.086 1.00 0.00 H new ATOM 0 HG LEU A 5 6.065 -2.416 2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.153 -3.772 1.492 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.331 -2.279 0.539 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.886 -3.833 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.164 -4.890 2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.902 -4.960 0.839 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.782 -4.200 2.186 1.00 0.00 H new ATOM 92 N ILE A 6 8.302 0.389 -0.656 1.00 0.00 N ATOM 93 CA ILE A 6 9.117 1.095 -1.629 1.00 0.00 C ATOM 94 C ILE A 6 10.227 1.863 -0.931 1.00 0.00 C ATOM 95 O ILE A 6 11.396 1.769 -1.301 1.00 0.00 O ATOM 96 CB ILE A 6 8.240 2.069 -2.426 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.898 1.416 -2.753 1.00 0.00 C ATOM 98 CG2 ILE A 6 8.942 2.443 -3.734 1.00 0.00 C ATOM 99 CD1 ILE A 6 7.136 0.024 -3.330 1.00 0.00 C ATOM 0 H ILE A 6 7.318 0.658 -0.655 1.00 0.00 H new ATOM 0 HA ILE A 6 9.564 0.368 -2.307 1.00 0.00 H new ATOM 0 HB ILE A 6 8.074 2.964 -1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.286 1.349 -1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.348 2.028 -3.468 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.316 3.135 -4.298 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.898 2.917 -3.511 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.112 1.544 -4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.179 -0.442 -3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.732 0.104 -4.239 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.668 -0.586 -2.600 1.00 0.00 H new ATOM 111 N VAL A 7 9.852 2.633 0.071 1.00 0.00 N ATOM 112 CA VAL A 7 10.825 3.426 0.809 1.00 0.00 C ATOM 113 C VAL A 7 11.644 2.560 1.770 1.00 0.00 C ATOM 114 O VAL A 7 12.834 2.807 1.974 1.00 0.00 O ATOM 115 CB VAL A 7 10.118 4.545 1.584 1.00 0.00 C ATOM 116 CG1 VAL A 7 9.549 5.570 0.596 1.00 0.00 C ATOM 117 CG2 VAL A 7 8.969 3.971 2.413 1.00 0.00 C ATOM 0 H VAL A 7 8.889 2.729 0.394 1.00 0.00 H new ATOM 0 HA VAL A 7 11.512 3.866 0.086 1.00 0.00 H new ATOM 0 HB VAL A 7 10.840 5.021 2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.046 6.366 1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.360 5.994 0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.835 5.080 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.476 4.776 2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.250 3.487 1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.361 3.240 3.121 1.00 0.00 H new ATOM 127 N HIS A 8 10.997 1.576 2.385 1.00 0.00 N ATOM 128 CA HIS A 8 11.665 0.715 3.359 1.00 0.00 C ATOM 129 C HIS A 8 12.631 -0.285 2.720 1.00 0.00 C ATOM 130 O HIS A 8 13.668 -0.599 3.307 1.00 0.00 O ATOM 131 CB HIS A 8 10.616 -0.054 4.165 1.00 0.00 C ATOM 132 CG HIS A 8 11.263 -0.683 5.367 1.00 0.00 C ATOM 133 ND1 HIS A 8 11.627 0.054 6.480 1.00 0.00 N ATOM 134 CD2 HIS A 8 11.621 -1.981 5.641 1.00 0.00 C ATOM 135 CE1 HIS A 8 12.178 -0.794 7.367 1.00 0.00 C ATOM 136 NE2 HIS A 8 12.200 -2.048 6.904 1.00 0.00 N ATOM 0 H HIS A 8 10.014 1.354 2.228 1.00 0.00 H new ATOM 0 HA HIS A 8 12.255 1.369 4.002 1.00 0.00 H new ATOM 0 HB2 HIS A 8 9.819 0.620 4.480 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.157 -0.822 3.543 1.00 0.00 H new ATOM 0 HD2 HIS A 8 11.475 -2.821 4.977 1.00 0.00 H new ATOM 0 HE1 HIS A 8 12.556 -0.498 8.334 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.563 -2.876 7.376 1.00 0.00 H new ATOM 144 N GLN A 9 12.286 -0.817 1.552 1.00 0.00 N ATOM 145 CA GLN A 9 13.143 -1.818 0.906 1.00 0.00 C ATOM 146 C GLN A 9 14.591 -1.339 0.787 1.00 0.00 C ATOM 147 O GLN A 9 15.521 -2.149 0.826 1.00 0.00 O ATOM 148 CB GLN A 9 12.599 -2.174 -0.487 1.00 0.00 C ATOM 149 CG GLN A 9 12.647 -0.943 -1.393 1.00 0.00 C ATOM 150 CD GLN A 9 11.860 -1.203 -2.669 1.00 0.00 C ATOM 151 OE1 GLN A 9 10.629 -1.611 -2.587 1.00 0.00 O flip ATOM 152 NE2 GLN A 9 12.383 -1.026 -3.772 1.00 0.00 N flip ATOM 0 H GLN A 9 11.437 -0.581 1.038 1.00 0.00 H new ATOM 0 HA GLN A 9 13.133 -2.706 1.538 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.189 -2.980 -0.923 1.00 0.00 H new ATOM 0 HB3 GLN A 9 11.574 -2.537 -0.405 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.233 -0.081 -0.870 1.00 0.00 H new ATOM 0 HG3 GLN A 9 13.681 -0.701 -1.637 1.00 0.00 H new ATOM 0 HE21 GLN A 9 13.349 -0.706 -3.833 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.849 -1.200 -4.623 1.00 0.00 H new ATOM 161 N ARG A 10 14.790 -0.033 0.644 1.00 0.00 N ATOM 162 CA ARG A 10 16.145 0.500 0.524 1.00 0.00 C ATOM 163 C ARG A 10 16.983 0.081 1.724 1.00 0.00 C ATOM 164 O ARG A 10 18.212 0.035 1.646 1.00 0.00 O ATOM 165 CB ARG A 10 16.123 2.027 0.439 1.00 0.00 C ATOM 166 CG ARG A 10 15.854 2.454 -1.009 1.00 0.00 C ATOM 167 CD ARG A 10 14.374 2.807 -1.178 1.00 0.00 C ATOM 168 NE ARG A 10 13.899 3.587 -0.036 1.00 0.00 N ATOM 169 CZ ARG A 10 13.853 4.915 -0.062 1.00 0.00 C ATOM 170 NH1 ARG A 10 13.423 5.554 0.983 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 14.244 5.570 -1.118 1.00 0.00 N ATOM 0 H ARG A 10 14.047 0.665 0.609 1.00 0.00 H new ATOM 0 HA ARG A 10 16.584 0.098 -0.389 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.352 2.428 1.097 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.075 2.435 0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.474 3.313 -1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.126 1.649 -1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.232 3.375 -2.098 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.785 1.895 -1.273 1.00 0.00 H new ATOM 0 HE ARG A 10 13.594 3.098 0.805 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.126 5.037 1.810 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.382 6.573 0.977 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.589 5.064 -1.934 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.205 6.589 -1.129 1.00 0.00 H new HETATM 185 N NH2 A 11 16.384 -0.224 2.841 1.00 0.00 N TER 188 NH2 A 11