USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 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+ -134:sc= 0.774! (180deg=-4.93!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.224 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.61 K(o=-1.6,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.599 2.546 3.696 1.00 0.00 N ATOM 2 CA SER A 1 1.424 1.074 3.686 1.00 0.00 C ATOM 3 C SER A 1 2.113 0.488 2.448 1.00 0.00 C ATOM 4 O SER A 1 3.156 -0.163 2.552 1.00 0.00 O ATOM 5 CB SER A 1 -0.079 0.761 3.677 1.00 0.00 C ATOM 6 OG SER A 1 -0.818 1.974 3.521 1.00 0.00 O ATOM 0 H1 SER A 1 1.885 2.855 4.647 1.00 0.00 H new ATOM 0 H2 SER A 1 2.333 2.813 3.010 1.00 0.00 H new ATOM 0 H3 SER A 1 0.702 3.004 3.438 1.00 0.00 H new ATOM 0 HA SER A 1 1.876 0.627 4.572 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.313 0.073 2.864 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.364 0.266 4.606 1.00 0.00 H new ATOM 0 HG SER A 1 -1.777 1.774 3.514 1.00 0.00 H new ATOM 14 N ARG A 2 1.523 0.718 1.283 1.00 0.00 N ATOM 15 CA ARG A 2 2.077 0.207 0.032 1.00 0.00 C ATOM 16 C ARG A 2 3.473 0.764 -0.225 1.00 0.00 C ATOM 17 O ARG A 2 4.388 0.029 -0.594 1.00 0.00 O ATOM 18 CB ARG A 2 1.167 0.605 -1.129 1.00 0.00 C ATOM 19 CG ARG A 2 1.491 -0.240 -2.361 1.00 0.00 C ATOM 20 CD ARG A 2 0.978 0.471 -3.604 1.00 0.00 C ATOM 21 NE ARG A 2 1.596 1.772 -3.668 1.00 0.00 N ATOM 22 CZ ARG A 2 2.786 1.932 -4.223 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.421 3.029 -4.000 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.303 1.007 -4.991 1.00 0.00 N ATOM 0 H ARG A 2 0.662 1.254 1.176 1.00 0.00 H new ATOM 0 HA ARG A 2 2.143 -0.878 0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.123 0.467 -0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.298 1.662 -1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.567 -0.398 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.030 -1.224 -2.274 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.216 -0.107 -4.497 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.107 0.567 -3.566 1.00 0.00 H new ATOM 0 HE ARG A 2 1.109 2.580 -3.280 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.005 3.748 -3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.341 3.179 -4.415 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.787 0.146 -5.170 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.222 1.148 -5.411 1.00 0.00 H new ATOM 38 N PHE A 3 3.615 2.071 -0.057 1.00 0.00 N ATOM 39 CA PHE A 3 4.888 2.738 -0.302 1.00 0.00 C ATOM 40 C PHE A 3 6.010 2.176 0.562 1.00 0.00 C ATOM 41 O PHE A 3 7.132 2.007 0.090 1.00 0.00 O ATOM 42 CB PHE A 3 4.737 4.235 -0.047 1.00 0.00 C ATOM 43 CG PHE A 3 4.561 4.886 -1.383 1.00 0.00 C ATOM 44 CD1 PHE A 3 5.668 5.026 -2.226 1.00 0.00 C ATOM 45 CD2 PHE A 3 3.297 5.304 -1.800 1.00 0.00 C ATOM 46 CE1 PHE A 3 5.512 5.579 -3.490 1.00 0.00 C ATOM 47 CE2 PHE A 3 3.139 5.868 -3.066 1.00 0.00 C ATOM 48 CZ PHE A 3 4.249 6.000 -3.909 1.00 0.00 C ATOM 0 H PHE A 3 2.865 2.692 0.248 1.00 0.00 H new ATOM 0 HA PHE A 3 5.160 2.560 -1.342 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.879 4.433 0.595 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.615 4.631 0.463 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.644 4.704 -1.894 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.445 5.191 -1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.364 5.683 -4.146 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.165 6.201 -3.394 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.127 6.431 -4.892 1.00 0.00 H new ATOM 58 N GLU A 4 5.710 1.910 1.827 1.00 0.00 N ATOM 59 CA GLU A 4 6.711 1.400 2.747 1.00 0.00 C ATOM 60 C GLU A 4 7.336 0.117 2.226 1.00 0.00 C ATOM 61 O GLU A 4 8.548 -0.085 2.353 1.00 0.00 O ATOM 62 CB GLU A 4 6.069 1.159 4.111 1.00 0.00 C ATOM 63 CG GLU A 4 5.716 2.506 4.752 1.00 0.00 C ATOM 64 CD GLU A 4 4.289 2.896 4.408 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.519 3.110 5.323 1.00 0.00 O ATOM 66 OE2 GLU A 4 3.979 2.977 3.233 1.00 0.00 O1- ATOM 0 H GLU A 4 4.784 2.039 2.235 1.00 0.00 H new ATOM 0 HA GLU A 4 7.505 2.140 2.841 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.172 0.550 4.001 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.753 0.605 4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.832 2.443 5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.405 3.275 4.402 1.00 0.00 H new ATOM 73 N LEU A 5 6.529 -0.738 1.616 1.00 0.00 N ATOM 74 CA LEU A 5 7.049 -1.970 1.071 1.00 0.00 C ATOM 75 C LEU A 5 8.118 -1.643 0.044 1.00 0.00 C ATOM 76 O LEU A 5 9.106 -2.364 -0.096 1.00 0.00 O ATOM 77 CB LEU A 5 5.913 -2.751 0.427 1.00 0.00 C ATOM 78 CG LEU A 5 5.089 -3.433 1.525 1.00 0.00 C ATOM 79 CD1 LEU A 5 3.604 -3.164 1.285 1.00 0.00 C ATOM 80 CD2 LEU A 5 5.345 -4.945 1.512 1.00 0.00 C ATOM 0 H LEU A 5 5.526 -0.599 1.490 1.00 0.00 H new ATOM 0 HA LEU A 5 7.489 -2.578 1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.281 -2.082 -0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.312 -3.496 -0.262 1.00 0.00 H new ATOM 0 HG LEU A 5 5.383 -3.032 2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.016 -3.648 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.421 -2.090 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.315 -3.562 0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.755 -5.421 2.296 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.059 -5.354 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.404 -5.136 1.688 1.00 0.00 H new ATOM 92 N ILE A 6 7.918 -0.532 -0.652 1.00 0.00 N ATOM 93 CA ILE A 6 8.865 -0.077 -1.648 1.00 0.00 C ATOM 94 C ILE A 6 10.018 0.609 -0.941 1.00 0.00 C ATOM 95 O ILE A 6 11.189 0.328 -1.210 1.00 0.00 O ATOM 96 CB ILE A 6 8.189 0.908 -2.610 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.805 0.373 -2.999 1.00 0.00 C ATOM 98 CG2 ILE A 6 9.043 1.067 -3.871 1.00 0.00 C ATOM 99 CD1 ILE A 6 6.928 -1.089 -3.421 1.00 0.00 C ATOM 0 H ILE A 6 7.102 0.070 -0.541 1.00 0.00 H new ATOM 0 HA ILE A 6 9.230 -0.928 -2.223 1.00 0.00 H new ATOM 0 HB ILE A 6 8.084 1.876 -2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.118 0.464 -2.158 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.390 0.965 -3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.559 1.767 -4.552 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.027 1.447 -3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.151 0.100 -4.362 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.946 -1.472 -3.698 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.601 -1.166 -4.275 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.325 -1.675 -2.592 1.00 0.00 H new ATOM 111 N VAL A 7 9.664 1.499 -0.022 1.00 0.00 N ATOM 112 CA VAL A 7 10.656 2.232 0.753 1.00 0.00 C ATOM 113 C VAL A 7 11.554 1.257 1.499 1.00 0.00 C ATOM 114 O VAL A 7 12.667 1.596 1.887 1.00 0.00 O ATOM 115 CB VAL A 7 9.960 3.170 1.753 1.00 0.00 C ATOM 116 CG1 VAL A 7 10.994 4.100 2.394 1.00 0.00 C ATOM 117 CG2 VAL A 7 8.911 4.017 1.021 1.00 0.00 C ATOM 0 H VAL A 7 8.697 1.730 0.205 1.00 0.00 H new ATOM 0 HA VAL A 7 11.263 2.829 0.073 1.00 0.00 H new ATOM 0 HB VAL A 7 9.476 2.572 2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.497 4.763 3.102 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.743 3.506 2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.479 4.694 1.619 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.419 4.681 1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.398 4.610 0.247 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.170 3.362 0.563 1.00 0.00 H new ATOM 127 N HIS A 8 11.054 0.040 1.687 1.00 0.00 N ATOM 128 CA HIS A 8 11.800 -0.993 2.392 1.00 0.00 C ATOM 129 C HIS A 8 13.228 -1.083 1.857 1.00 0.00 C ATOM 130 O HIS A 8 14.147 -1.471 2.581 1.00 0.00 O ATOM 131 CB HIS A 8 11.089 -2.343 2.216 1.00 0.00 C ATOM 132 CG HIS A 8 11.687 -3.362 3.140 1.00 0.00 C ATOM 133 ND1 HIS A 8 11.290 -3.474 4.460 1.00 0.00 N ATOM 134 CD2 HIS A 8 12.640 -4.330 2.950 1.00 0.00 C ATOM 135 CE1 HIS A 8 11.993 -4.476 5.012 1.00 0.00 C ATOM 136 NE2 HIS A 8 12.831 -5.034 4.133 1.00 0.00 N ATOM 0 H HIS A 8 10.134 -0.254 1.360 1.00 0.00 H new ATOM 0 HA HIS A 8 11.845 -0.738 3.451 1.00 0.00 H new ATOM 0 HB2 HIS A 8 10.025 -2.232 2.423 1.00 0.00 H new ATOM 0 HB3 HIS A 8 11.180 -2.679 1.183 1.00 0.00 H new ATOM 0 HD2 HIS A 8 13.162 -4.517 2.023 1.00 0.00 H new ATOM 0 HE1 HIS A 8 11.894 -4.792 6.040 1.00 0.00 H new ATOM 0 HE2 HIS A 8 13.473 -5.810 4.295 1.00 0.00 H new ATOM 144 N GLN A 9 13.415 -0.716 0.596 1.00 0.00 N ATOM 145 CA GLN A 9 14.743 -0.757 0.006 1.00 0.00 C ATOM 146 C GLN A 9 15.634 0.320 0.624 1.00 0.00 C ATOM 147 O GLN A 9 16.860 0.193 0.625 1.00 0.00 O ATOM 148 CB GLN A 9 14.653 -0.565 -1.510 1.00 0.00 C ATOM 149 CG GLN A 9 13.992 0.780 -1.842 1.00 0.00 C ATOM 150 CD GLN A 9 15.062 1.840 -2.063 1.00 0.00 C ATOM 151 OE1 GLN A 9 15.045 2.882 -1.412 1.00 0.00 O ATOM 152 NE2 GLN A 9 16.002 1.635 -2.939 1.00 0.00 N ATOM 0 H GLN A 9 12.676 -0.392 -0.028 1.00 0.00 H new ATOM 0 HA GLN A 9 15.185 -1.732 0.211 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.651 -0.605 -1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.078 -1.379 -1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.375 0.682 -2.735 1.00 0.00 H new ATOM 0 HG3 GLN A 9 13.331 1.081 -1.029 1.00 0.00 H new ATOM 0 HE21 GLN A 9 16.016 0.770 -3.479 1.00 0.00 H new ATOM 0 HE22 GLN A 9 16.725 2.339 -3.085 1.00 0.00 H new ATOM 161 N ARG A 10 14.997 1.366 1.148 1.00 0.00 N ATOM 162 CA ARG A 10 15.697 2.482 1.781 1.00 0.00 C ATOM 163 C ARG A 10 16.744 3.085 0.846 1.00 0.00 C ATOM 164 O ARG A 10 16.656 4.260 0.488 1.00 0.00 O ATOM 165 CB ARG A 10 16.363 2.024 3.079 1.00 0.00 C ATOM 166 CG ARG A 10 15.375 2.180 4.247 1.00 0.00 C ATOM 167 CD ARG A 10 14.607 0.870 4.465 1.00 0.00 C ATOM 168 NE ARG A 10 15.536 -0.259 4.501 1.00 0.00 N ATOM 169 CZ ARG A 10 16.278 -0.511 5.580 1.00 0.00 C ATOM 170 NH1 ARG A 10 17.145 -1.488 5.564 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 16.117 0.205 6.662 1.00 0.00 N ATOM 0 H ARG A 10 13.982 1.463 1.146 1.00 0.00 H new ATOM 0 HA ARG A 10 14.958 3.251 2.007 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.677 0.984 2.991 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.260 2.613 3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.913 2.451 5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 10 14.676 2.990 4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.047 0.919 5.399 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.881 0.728 3.665 1.00 0.00 H new ATOM 0 HE ARG A 10 15.618 -0.865 3.685 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.255 -2.059 4.726 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.712 -1.680 6.390 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.425 0.954 6.679 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.683 0.014 7.489 1.00 0.00 H new HETATM 185 N NH2 A 11 17.740 2.357 0.437 1.00 0.00 N TER 188 NH2 A 11