USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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+ -151:sc= 0.129! (180deg=-0.563!) USER MOD Single : A 1 SER OG : rot 97:sc= 1.09 USER MOD Single : A 3 SER OG : rot 180:sc= 0.06 USER MOD Single : A 8 HIS : no HD1:sc= -2.87! C(o=-2.9!,f=-2.7!) USER MOD Single : A 9 GLN : amide:sc= -1.73! C(o=-1.7!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.909 -1.665 5.526 1.00 0.00 N ATOM 2 CA SER A 1 8.621 -2.009 6.177 1.00 0.00 C ATOM 3 C SER A 1 7.497 -1.897 5.145 1.00 0.00 C ATOM 4 O SER A 1 7.716 -1.443 4.025 1.00 0.00 O ATOM 5 CB SER A 1 8.380 -1.044 7.346 1.00 0.00 C ATOM 6 OG SER A 1 9.353 -0.001 7.308 1.00 0.00 O ATOM 0 H1 SER A 1 10.683 -2.175 5.997 1.00 0.00 H new ATOM 0 H2 SER A 1 9.875 -1.937 4.523 1.00 0.00 H new ATOM 0 H3 SER A 1 10.073 -0.641 5.601 1.00 0.00 H new ATOM 0 HA SER A 1 8.647 -3.029 6.561 1.00 0.00 H new ATOM 0 HB2 SER A 1 7.377 -0.623 7.283 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.442 -1.580 8.293 1.00 0.00 H new ATOM 0 HG SER A 1 8.973 0.784 6.861 1.00 0.00 H new ATOM 14 N ARG A 2 6.297 -2.321 5.521 1.00 0.00 N ATOM 15 CA ARG A 2 5.159 -2.267 4.607 1.00 0.00 C ATOM 16 C ARG A 2 4.773 -0.830 4.282 1.00 0.00 C ATOM 17 O ARG A 2 4.296 -0.544 3.187 1.00 0.00 O ATOM 18 CB ARG A 2 3.952 -2.981 5.223 1.00 0.00 C ATOM 19 CG ARG A 2 3.842 -2.639 6.717 1.00 0.00 C ATOM 20 CD ARG A 2 2.369 -2.430 7.094 1.00 0.00 C ATOM 21 NE ARG A 2 2.094 -1.008 7.300 1.00 0.00 N ATOM 22 CZ ARG A 2 1.093 -0.604 8.085 1.00 0.00 C ATOM 23 NH1 ARG A 2 0.883 0.671 8.271 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 0.322 -1.480 8.665 1.00 0.00 N ATOM 0 H ARG A 2 6.086 -2.703 6.443 1.00 0.00 H new ATOM 0 HA ARG A 2 5.456 -2.766 3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.040 -2.683 4.706 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.053 -4.059 5.095 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.270 -3.443 7.316 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.415 -1.738 6.937 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.726 -2.821 6.306 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.136 -2.987 8.001 1.00 0.00 H new ATOM 0 HE ARG A 2 2.678 -0.313 6.835 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.484 1.358 7.816 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.118 0.980 8.871 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.483 -2.477 8.519 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.442 -1.169 9.265 1.00 0.00 H new ATOM 38 N SER A 3 4.970 0.061 5.242 1.00 0.00 N ATOM 39 CA SER A 3 4.622 1.468 5.071 1.00 0.00 C ATOM 40 C SER A 3 5.156 2.022 3.753 1.00 0.00 C ATOM 41 O SER A 3 4.522 2.874 3.133 1.00 0.00 O ATOM 42 CB SER A 3 5.195 2.276 6.236 1.00 0.00 C ATOM 43 OG SER A 3 4.973 1.558 7.448 1.00 0.00 O ATOM 0 H SER A 3 5.371 -0.165 6.152 1.00 0.00 H new ATOM 0 HA SER A 3 3.535 1.550 5.054 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.261 2.446 6.088 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.720 3.256 6.285 1.00 0.00 H new ATOM 0 HG SER A 3 5.338 2.067 8.201 1.00 0.00 H new ATOM 49 N GLU A 4 6.319 1.554 3.333 1.00 0.00 N ATOM 50 CA GLU A 4 6.908 2.040 2.094 1.00 0.00 C ATOM 51 C GLU A 4 6.369 1.284 0.884 1.00 0.00 C ATOM 52 O GLU A 4 6.273 1.842 -0.204 1.00 0.00 O ATOM 53 CB GLU A 4 8.430 1.892 2.151 1.00 0.00 C ATOM 54 CG GLU A 4 8.934 2.360 3.520 1.00 0.00 C ATOM 55 CD GLU A 4 9.071 1.173 4.454 1.00 0.00 C ATOM 56 OE1 GLU A 4 10.051 0.465 4.335 1.00 0.00 O ATOM 57 OE2 GLU A 4 8.200 0.986 5.282 1.00 0.00 O1- ATOM 0 H GLU A 4 6.869 0.848 3.823 1.00 0.00 H new ATOM 0 HA GLU A 4 6.640 3.091 1.986 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.712 0.853 1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.894 2.480 1.359 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.896 2.861 3.411 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.242 3.088 3.943 1.00 0.00 H new ATOM 64 N LEU A 5 6.061 0.010 1.067 1.00 0.00 N ATOM 65 CA LEU A 5 5.577 -0.815 -0.034 1.00 0.00 C ATOM 66 C LEU A 5 4.152 -0.453 -0.481 1.00 0.00 C ATOM 67 O LEU A 5 3.878 -0.358 -1.680 1.00 0.00 O ATOM 68 CB LEU A 5 5.610 -2.300 0.359 1.00 0.00 C ATOM 69 CG LEU A 5 6.778 -2.574 1.314 1.00 0.00 C ATOM 70 CD1 LEU A 5 6.815 -4.064 1.665 1.00 0.00 C ATOM 71 CD2 LEU A 5 8.097 -2.175 0.644 1.00 0.00 C ATOM 0 H LEU A 5 6.136 -0.475 1.961 1.00 0.00 H new ATOM 0 HA LEU A 5 6.246 -0.622 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.670 -2.578 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.710 -2.917 -0.534 1.00 0.00 H new ATOM 0 HG LEU A 5 6.643 -1.989 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.646 -4.257 2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.879 -4.348 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.947 -4.649 0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.925 -2.371 1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.232 -2.756 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.073 -1.113 0.398 1.00 0.00 H new ATOM 83 N ILE A 6 3.232 -0.324 0.471 1.00 0.00 N ATOM 84 CA ILE A 6 1.828 -0.060 0.133 1.00 0.00 C ATOM 85 C ILE A 6 1.573 1.346 -0.416 1.00 0.00 C ATOM 86 O ILE A 6 0.674 1.531 -1.233 1.00 0.00 O ATOM 87 CB ILE A 6 0.914 -0.320 1.348 1.00 0.00 C ATOM 88 CG1 ILE A 6 0.787 0.942 2.223 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.480 -1.471 2.188 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.121 1.246 2.904 1.00 0.00 C ATOM 0 H ILE A 6 3.424 -0.396 1.470 1.00 0.00 H new ATOM 0 HA ILE A 6 1.587 -0.755 -0.671 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.076 -0.587 0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.481 1.790 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.011 0.796 2.975 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.830 -1.650 3.045 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.534 -2.373 1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.478 -1.209 2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.020 2.140 3.520 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.409 0.403 3.532 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.887 1.412 2.146 1.00 0.00 H new ATOM 102 N VAL A 7 2.320 2.336 0.047 1.00 0.00 N ATOM 103 CA VAL A 7 2.096 3.707 -0.394 1.00 0.00 C ATOM 104 C VAL A 7 2.085 3.837 -1.914 1.00 0.00 C ATOM 105 O VAL A 7 1.407 4.709 -2.460 1.00 0.00 O ATOM 106 CB VAL A 7 3.171 4.618 0.198 1.00 0.00 C ATOM 107 CG1 VAL A 7 2.877 4.858 1.677 1.00 0.00 C ATOM 108 CG2 VAL A 7 4.549 3.969 0.065 1.00 0.00 C ATOM 0 H VAL A 7 3.078 2.221 0.720 1.00 0.00 H new ATOM 0 HA VAL A 7 1.110 4.008 -0.039 1.00 0.00 H new ATOM 0 HB VAL A 7 3.165 5.564 -0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.643 5.508 2.100 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.901 5.332 1.782 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.876 3.906 2.207 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.305 4.629 0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.556 3.018 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.770 3.797 -0.988 1.00 0.00 H new ATOM 118 N HIS A 8 2.825 2.985 -2.595 1.00 0.00 N ATOM 119 CA HIS A 8 2.869 3.049 -4.054 1.00 0.00 C ATOM 120 C HIS A 8 1.685 2.317 -4.663 1.00 0.00 C ATOM 121 O HIS A 8 0.957 2.873 -5.488 1.00 0.00 O ATOM 122 CB HIS A 8 4.165 2.436 -4.582 1.00 0.00 C ATOM 123 CG HIS A 8 5.326 2.925 -3.767 1.00 0.00 C ATOM 124 ND1 HIS A 8 5.807 4.220 -3.871 1.00 0.00 N ATOM 125 CD2 HIS A 8 6.103 2.310 -2.823 1.00 0.00 C ATOM 126 CE1 HIS A 8 6.831 4.338 -3.004 1.00 0.00 C ATOM 127 NE2 HIS A 8 7.053 3.202 -2.340 1.00 0.00 N ATOM 0 H HIS A 8 3.397 2.251 -2.177 1.00 0.00 H new ATOM 0 HA HIS A 8 2.825 4.100 -4.340 1.00 0.00 H new ATOM 0 HB2 HIS A 8 4.109 1.348 -4.536 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.305 2.704 -5.629 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.994 1.285 -2.501 1.00 0.00 H new ATOM 0 HE1 HIS A 8 7.403 5.243 -2.863 1.00 0.00 H new ATOM 0 HE2 HIS A 8 7.765 3.026 -1.632 1.00 0.00 H new ATOM 135 N GLN A 9 1.502 1.065 -4.266 1.00 0.00 N ATOM 136 CA GLN A 9 0.407 0.259 -4.805 1.00 0.00 C ATOM 137 C GLN A 9 -0.949 0.770 -4.331 1.00 0.00 C ATOM 138 O GLN A 9 -1.915 0.785 -5.098 1.00 0.00 O ATOM 139 CB GLN A 9 0.570 -1.215 -4.404 1.00 0.00 C ATOM 140 CG GLN A 9 1.505 -1.336 -3.199 1.00 0.00 C ATOM 141 CD GLN A 9 1.243 -2.644 -2.469 1.00 0.00 C ATOM 142 OE1 GLN A 9 0.087 -2.978 -2.199 1.00 0.00 O ATOM 143 NE2 GLN A 9 2.239 -3.414 -2.149 1.00 0.00 N ATOM 0 H GLN A 9 2.088 0.587 -3.581 1.00 0.00 H new ATOM 0 HA GLN A 9 0.447 0.344 -5.891 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.403 -1.643 -4.163 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.970 -1.785 -5.242 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.543 -1.295 -3.528 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.351 -0.495 -2.523 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.193 -3.133 -2.374 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.067 -4.299 -1.672 1.00 0.00 H new ATOM 152 N ARG A 10 -1.016 1.183 -3.080 1.00 0.00 N ATOM 153 CA ARG A 10 -2.264 1.694 -2.522 1.00 0.00 C ATOM 154 C ARG A 10 -2.553 3.078 -3.092 1.00 0.00 C ATOM 155 O ARG A 10 -3.644 3.334 -3.597 1.00 0.00 O ATOM 156 CB ARG A 10 -2.177 1.748 -0.989 1.00 0.00 C ATOM 157 CG ARG A 10 -3.526 1.350 -0.376 1.00 0.00 C ATOM 158 CD ARG A 10 -3.602 -0.175 -0.218 1.00 0.00 C ATOM 159 NE ARG A 10 -3.591 -0.827 -1.530 1.00 0.00 N ATOM 160 CZ ARG A 10 -2.687 -1.756 -1.847 1.00 0.00 C ATOM 161 NH1 ARG A 10 -2.710 -2.311 -3.027 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -1.782 -2.119 -0.980 1.00 0.00 N ATOM 0 H ARG A 10 -0.230 1.177 -2.430 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.080 1.024 -2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.395 1.076 -0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.903 2.753 -0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.650 1.831 0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.340 1.699 -1.011 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.760 -0.527 0.377 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.509 -0.446 0.322 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.294 -0.563 -2.220 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.419 -2.035 -3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.019 -3.021 -3.270 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.763 -1.692 -0.054 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.094 -2.830 -1.228 1.00 0.00 H new HETATM 176 N NH2 A 11 -1.623 3.983 -3.054 1.00 0.00 N TER 179 NH2 A 11