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 Set 1.1: A 1 SER OG : rot 107:sc= 0.988 USER MOD Set 1.2: A 3 SER OG : rot 91:sc= 0.69 USER MOD Single : A 1 SER N :NH3+ 150:sc= 0.891 (180deg=0.697) USER MOD Single : A 8 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.36) USER MOD Single : A 9 GLN : amide:sc= -0.908 K(o=-0.91,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.298 -0.676 4.534 1.00 0.00 N ATOM 2 CA SER A 1 9.298 -1.190 5.500 1.00 0.00 C ATOM 3 C SER A 1 7.977 -1.402 4.764 1.00 0.00 C ATOM 4 O SER A 1 7.764 -0.851 3.687 1.00 0.00 O ATOM 5 CB SER A 1 9.130 -0.185 6.644 1.00 0.00 C ATOM 6 OG SER A 1 9.756 1.049 6.296 1.00 0.00 O ATOM 0 H1 SER A 1 10.982 -0.070 5.031 1.00 0.00 H new ATOM 0 H2 SER A 1 10.798 -1.475 4.094 1.00 0.00 H new ATOM 0 H3 SER A 1 9.816 -0.122 3.798 1.00 0.00 H new ATOM 0 HA SER A 1 9.627 -2.138 5.925 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.071 -0.023 6.846 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.571 -0.583 7.558 1.00 0.00 H new ATOM 0 HG SER A 1 9.070 1.716 6.086 1.00 0.00 H new ATOM 14 N ARG A 2 7.094 -2.207 5.347 1.00 0.00 N ATOM 15 CA ARG A 2 5.802 -2.496 4.722 1.00 0.00 C ATOM 16 C ARG A 2 5.013 -1.214 4.468 1.00 0.00 C ATOM 17 O ARG A 2 4.210 -1.140 3.536 1.00 0.00 O ATOM 18 CB ARG A 2 4.965 -3.423 5.619 1.00 0.00 C ATOM 19 CG ARG A 2 5.879 -4.329 6.454 1.00 0.00 C ATOM 20 CD ARG A 2 5.342 -5.763 6.438 1.00 0.00 C ATOM 21 NE ARG A 2 6.020 -6.533 5.399 1.00 0.00 N ATOM 22 CZ ARG A 2 5.429 -6.846 4.248 1.00 0.00 C ATOM 23 NH1 ARG A 2 6.093 -7.514 3.351 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 4.197 -6.480 4.014 1.00 0.00 N ATOM 0 H ARG A 2 7.245 -2.669 6.244 1.00 0.00 H new ATOM 0 HA ARG A 2 6.004 -2.986 3.770 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.332 -2.828 6.278 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.302 -4.032 5.005 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.893 -4.306 6.054 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.932 -3.962 7.479 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.498 -6.230 7.410 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.267 -5.757 6.256 1.00 0.00 H new ATOM 0 HE ARG A 2 6.979 -6.841 5.561 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.057 -7.793 3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.650 -7.759 2.466 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.680 -5.950 4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.752 -6.724 3.129 1.00 0.00 H new ATOM 38 N SER A 3 5.232 -0.229 5.322 1.00 0.00 N ATOM 39 CA SER A 3 4.527 1.045 5.227 1.00 0.00 C ATOM 40 C SER A 3 4.572 1.637 3.821 1.00 0.00 C ATOM 41 O SER A 3 3.559 2.114 3.313 1.00 0.00 O ATOM 42 CB SER A 3 5.134 2.044 6.218 1.00 0.00 C ATOM 43 OG SER A 3 6.388 1.544 6.683 1.00 0.00 O ATOM 0 H SER A 3 5.896 -0.285 6.094 1.00 0.00 H new ATOM 0 HA SER A 3 3.481 0.853 5.468 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.271 3.013 5.738 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.457 2.198 7.058 1.00 0.00 H new ATOM 0 HG SER A 3 7.106 1.866 6.098 1.00 0.00 H new ATOM 49 N GLU A 4 5.747 1.635 3.208 1.00 0.00 N ATOM 50 CA GLU A 4 5.890 2.212 1.875 1.00 0.00 C ATOM 51 C GLU A 4 5.338 1.281 0.802 1.00 0.00 C ATOM 52 O GLU A 4 4.775 1.736 -0.197 1.00 0.00 O ATOM 53 CB GLU A 4 7.366 2.501 1.588 1.00 0.00 C ATOM 54 CG GLU A 4 8.027 3.112 2.829 1.00 0.00 C ATOM 55 CD GLU A 4 8.544 2.011 3.742 1.00 0.00 C ATOM 56 OE1 GLU A 4 7.966 1.824 4.798 1.00 0.00 O ATOM 57 OE2 GLU A 4 9.504 1.361 3.374 1.00 0.00 O1- ATOM 0 H GLU A 4 6.604 1.247 3.603 1.00 0.00 H new ATOM 0 HA GLU A 4 5.318 3.140 1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.878 1.581 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.455 3.185 0.744 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.849 3.763 2.530 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.309 3.732 3.365 1.00 0.00 H new ATOM 64 N LEU A 5 5.515 -0.016 1.008 1.00 0.00 N ATOM 65 CA LEU A 5 5.052 -1.003 0.037 1.00 0.00 C ATOM 66 C LEU A 5 3.565 -0.838 -0.240 1.00 0.00 C ATOM 67 O LEU A 5 3.145 -0.799 -1.399 1.00 0.00 O ATOM 68 CB LEU A 5 5.330 -2.419 0.555 1.00 0.00 C ATOM 69 CG LEU A 5 6.657 -2.439 1.322 1.00 0.00 C ATOM 70 CD1 LEU A 5 7.048 -3.880 1.643 1.00 0.00 C ATOM 71 CD2 LEU A 5 7.759 -1.795 0.476 1.00 0.00 C ATOM 0 H LEU A 5 5.972 -0.410 1.831 1.00 0.00 H new ATOM 0 HA LEU A 5 5.595 -0.845 -0.895 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.518 -2.744 1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.371 -3.120 -0.279 1.00 0.00 H new ATOM 0 HG LEU A 5 6.536 -1.878 2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.992 -3.888 2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.272 -4.340 2.255 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.160 -4.442 0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.699 -1.813 1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.874 -2.350 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.489 -0.763 0.252 1.00 0.00 H new ATOM 83 N ILE A 6 2.767 -0.728 0.812 1.00 0.00 N ATOM 84 CA ILE A 6 1.335 -0.553 0.626 1.00 0.00 C ATOM 85 C ILE A 6 1.068 0.780 -0.063 1.00 0.00 C ATOM 86 O ILE A 6 0.241 0.869 -0.971 1.00 0.00 O ATOM 87 CB ILE A 6 0.590 -0.623 1.968 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.282 0.262 3.016 1.00 0.00 C ATOM 89 CG2 ILE A 6 0.574 -2.072 2.462 1.00 0.00 C ATOM 90 CD1 ILE A 6 0.667 0.005 4.394 1.00 0.00 C ATOM 0 H ILE A 6 3.078 -0.756 1.783 1.00 0.00 H new ATOM 0 HA ILE A 6 0.964 -1.363 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.429 -0.265 1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.351 0.048 3.038 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.173 1.313 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.046 -2.126 3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.067 -2.700 1.730 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.598 -2.423 2.594 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.160 0.634 5.135 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.397 0.241 4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.800 -1.043 4.662 1.00 0.00 H new ATOM 102 N VAL A 7 1.796 1.809 0.357 1.00 0.00 N ATOM 103 CA VAL A 7 1.642 3.127 -0.235 1.00 0.00 C ATOM 104 C VAL A 7 2.012 3.076 -1.713 1.00 0.00 C ATOM 105 O VAL A 7 1.343 3.678 -2.558 1.00 0.00 O ATOM 106 CB VAL A 7 2.530 4.141 0.502 1.00 0.00 C ATOM 107 CG1 VAL A 7 2.510 5.487 -0.230 1.00 0.00 C ATOM 108 CG2 VAL A 7 2.004 4.343 1.924 1.00 0.00 C ATOM 0 H VAL A 7 2.493 1.754 1.100 1.00 0.00 H new ATOM 0 HA VAL A 7 0.602 3.442 -0.143 1.00 0.00 H new ATOM 0 HB VAL A 7 3.550 3.759 0.532 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.142 6.199 0.300 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.885 5.355 -1.245 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.489 5.866 -0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.634 5.063 2.446 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.981 4.718 1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.021 3.392 2.457 1.00 0.00 H new ATOM 118 N HIS A 8 3.077 2.350 -2.017 1.00 0.00 N ATOM 119 CA HIS A 8 3.537 2.219 -3.398 1.00 0.00 C ATOM 120 C HIS A 8 2.407 1.694 -4.279 1.00 0.00 C ATOM 121 O HIS A 8 2.314 2.043 -5.459 1.00 0.00 O ATOM 122 CB HIS A 8 4.731 1.267 -3.471 1.00 0.00 C ATOM 123 CG HIS A 8 6.006 2.028 -3.228 1.00 0.00 C ATOM 124 ND1 HIS A 8 6.887 1.681 -2.218 1.00 0.00 N ATOM 125 CD2 HIS A 8 6.556 3.125 -3.847 1.00 0.00 C ATOM 126 CE1 HIS A 8 7.910 2.553 -2.254 1.00 0.00 C ATOM 127 NE2 HIS A 8 7.759 3.458 -3.229 1.00 0.00 N ATOM 0 H HIS A 8 3.639 1.844 -1.333 1.00 0.00 H new ATOM 0 HA HIS A 8 3.844 3.202 -3.756 1.00 0.00 H new ATOM 0 HB2 HIS A 8 4.622 0.475 -2.730 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.765 0.786 -4.448 1.00 0.00 H new ATOM 0 HD2 HIS A 8 6.121 3.649 -4.685 1.00 0.00 H new ATOM 0 HE1 HIS A 8 8.752 2.527 -1.578 1.00 0.00 H new ATOM 0 HE2 HIS A 8 8.388 4.225 -3.467 1.00 0.00 H new ATOM 135 N GLN A 9 1.540 0.872 -3.694 1.00 0.00 N ATOM 136 CA GLN A 9 0.403 0.327 -4.428 1.00 0.00 C ATOM 137 C GLN A 9 -0.616 1.429 -4.630 1.00 0.00 C ATOM 138 O GLN A 9 -1.264 1.521 -5.671 1.00 0.00 O ATOM 139 CB GLN A 9 -0.244 -0.822 -3.653 1.00 0.00 C ATOM 140 CG GLN A 9 0.802 -1.887 -3.312 1.00 0.00 C ATOM 141 CD GLN A 9 0.322 -2.750 -2.150 1.00 0.00 C ATOM 142 OE1 GLN A 9 -0.621 -2.386 -1.446 1.00 0.00 O ATOM 143 NE2 GLN A 9 0.928 -3.874 -1.897 1.00 0.00 N ATOM 0 H GLN A 9 1.602 0.571 -2.721 1.00 0.00 H new ATOM 0 HA GLN A 9 0.750 -0.056 -5.388 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.698 -0.442 -2.738 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.044 -1.265 -4.246 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.991 -2.513 -4.184 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.746 -1.409 -3.052 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.709 -4.175 -2.480 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.622 -4.454 -1.116 1.00 0.00 H new ATOM 152 N ARG A 10 -0.739 2.266 -3.617 1.00 0.00 N ATOM 153 CA ARG A 10 -1.663 3.379 -3.651 1.00 0.00 C ATOM 154 C ARG A 10 -1.145 4.449 -4.609 1.00 0.00 C ATOM 155 O ARG A 10 -1.842 4.842 -5.546 1.00 0.00 O ATOM 156 CB ARG A 10 -1.798 3.961 -2.245 1.00 0.00 C ATOM 157 CG ARG A 10 -2.412 2.924 -1.296 1.00 0.00 C ATOM 158 CD ARG A 10 -3.886 2.687 -1.638 1.00 0.00 C ATOM 159 NE ARG A 10 -4.198 1.269 -1.471 1.00 0.00 N ATOM 160 CZ ARG A 10 -4.960 0.604 -2.337 1.00 0.00 C ATOM 161 NH1 ARG A 10 -5.180 -0.673 -2.160 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -5.479 1.231 -3.358 1.00 0.00 N ATOM 0 H ARG A 10 -0.203 2.193 -2.752 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.638 3.036 -3.998 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.819 4.268 -1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.423 4.854 -2.272 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.861 1.986 -1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.323 3.268 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.523 3.290 -0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.088 2.997 -2.663 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.820 0.772 -0.664 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.768 -1.155 -1.361 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.763 -1.186 -2.821 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.300 2.226 -3.490 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.063 0.725 -4.024 1.00 0.00 H new HETATM 176 N NH2 A 11 0.048 4.949 -4.426 1.00 0.00 N TER 179 NH2 A 11