USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 hydrogens (5 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 5 ASN : amide:sc= -0.85 K(o=-0.85,f=-3.2!) USER MOD Single : A 9 ASN : amide:sc= -0.976 K(o=-0.98,f=-3!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.300 -41.280 3.675 1.00 0.00 C HETATM 2 O ACE A 1 44.234 -40.687 3.518 1.00 0.00 O HETATM 3 CH3 ACE A 1 46.199 -41.598 2.485 1.00 0.00 C HETATM 0 H1 ACE A 1 47.169 -41.120 2.624 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.334 -42.677 2.409 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.738 -41.225 1.571 1.00 0.00 H new ATOM 7 N VAL A 2 45.739 -41.683 4.867 1.00 0.00 N ATOM 8 CA VAL A 2 44.986 -41.449 6.085 1.00 0.00 C ATOM 9 C VAL A 2 45.929 -41.110 7.230 1.00 0.00 C ATOM 10 O VAL A 2 45.581 -41.246 8.404 1.00 0.00 O ATOM 11 CB VAL A 2 44.187 -42.698 6.434 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.277 -43.061 5.262 1.00 0.00 C ATOM 13 CG2 VAL A 2 45.150 -43.854 6.710 1.00 0.00 C ATOM 0 H VAL A 2 46.620 -42.177 5.009 1.00 0.00 H new ATOM 0 HA VAL A 2 44.307 -40.611 5.928 1.00 0.00 H new ATOM 0 HB VAL A 2 43.581 -42.510 7.320 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.704 -43.955 5.509 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.594 -42.236 5.063 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.883 -43.252 4.376 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.581 -44.750 6.960 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.754 -44.044 5.823 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.802 -43.593 7.544 1.00 0.00 H new ATOM 23 N LEU A 3 47.128 -40.666 6.872 1.00 0.00 N ATOM 24 CA LEU A 3 48.151 -40.298 7.855 1.00 0.00 C ATOM 25 C LEU A 3 48.633 -38.883 7.583 1.00 0.00 C ATOM 26 O LEU A 3 49.370 -38.295 8.376 1.00 0.00 O ATOM 27 CB LEU A 3 49.331 -41.267 7.754 1.00 0.00 C ATOM 28 CG LEU A 3 48.844 -42.706 8.001 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.825 -43.699 7.373 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.748 -42.983 9.507 1.00 0.00 C ATOM 0 H LEU A 3 47.421 -40.550 5.902 1.00 0.00 H new ATOM 0 HA LEU A 3 47.724 -40.349 8.857 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.791 -41.193 6.769 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.096 -41.001 8.484 1.00 0.00 H new ATOM 0 HG LEU A 3 47.859 -42.822 7.549 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.476 -44.716 7.550 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.888 -43.519 6.300 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.810 -43.570 7.821 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.402 -44.004 9.668 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.730 -42.856 9.964 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.044 -42.286 9.961 1.00 0.00 H new ATOM 42 N VAL A 4 48.204 -38.350 6.447 1.00 0.00 N ATOM 43 CA VAL A 4 48.578 -36.998 6.040 1.00 0.00 C ATOM 44 C VAL A 4 47.463 -36.368 5.215 1.00 0.00 C ATOM 45 O VAL A 4 47.422 -35.152 5.027 1.00 0.00 O ATOM 46 CB VAL A 4 49.864 -37.038 5.217 1.00 0.00 C ATOM 47 CG1 VAL A 4 50.991 -37.640 6.059 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.645 -37.899 3.970 1.00 0.00 C ATOM 0 H VAL A 4 47.594 -38.833 5.787 1.00 0.00 H new ATOM 0 HA VAL A 4 48.741 -36.397 6.935 1.00 0.00 H new ATOM 0 HB VAL A 4 50.135 -36.025 4.918 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.909 -37.669 5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.148 -37.028 6.948 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.720 -38.652 6.359 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.562 -37.928 3.382 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.374 -38.911 4.270 1.00 0.00 H new ATOM 0 HG23 VAL A 4 48.842 -37.471 3.369 1.00 0.00 H new ATOM 58 N ASN A 5 46.560 -37.207 4.727 1.00 0.00 N ATOM 59 CA ASN A 5 45.449 -36.732 3.928 1.00 0.00 C ATOM 60 C ASN A 5 44.522 -35.867 4.773 1.00 0.00 C ATOM 61 O ASN A 5 44.121 -34.778 4.361 1.00 0.00 O ATOM 62 CB ASN A 5 44.666 -37.920 3.367 1.00 0.00 C ATOM 63 CG ASN A 5 43.645 -37.437 2.341 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.231 -36.278 2.377 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.214 -38.260 1.426 1.00 0.00 N ATOM 0 H ASN A 5 46.578 -38.216 4.872 1.00 0.00 H new ATOM 0 HA ASN A 5 45.842 -36.135 3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.350 -38.631 2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.159 -38.446 4.176 1.00 0.00 H new ATOM 0 HD21 ASN A 5 42.532 -37.944 0.737 1.00 0.00 H new ATOM 0 HD22 ASN A 5 43.559 -39.219 1.399 1.00 0.00 H new ATOM 72 N GLU A 6 44.185 -36.368 5.958 1.00 0.00 N ATOM 73 CA GLU A 6 43.304 -35.661 6.869 1.00 0.00 C ATOM 74 C GLU A 6 43.683 -34.188 6.977 1.00 0.00 C ATOM 75 O GLU A 6 42.914 -33.373 7.487 1.00 0.00 O ATOM 76 CB GLU A 6 43.366 -36.317 8.249 1.00 0.00 C ATOM 77 CG GLU A 6 42.558 -37.618 8.248 1.00 0.00 C ATOM 78 CD GLU A 6 43.179 -38.617 7.279 1.00 0.00 C ATOM 79 OE1 GLU A 6 44.395 -38.625 7.170 1.00 0.00 O ATOM 80 OE2 GLU A 6 42.432 -39.356 6.661 1.00 0.00 O ATOM 0 H GLU A 6 44.514 -37.268 6.307 1.00 0.00 H new ATOM 0 HA GLU A 6 42.288 -35.718 6.477 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.402 -36.523 8.516 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.972 -35.635 9.003 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.533 -38.041 9.252 1.00 0.00 H new ATOM 0 HG3 GLU A 6 41.526 -37.415 7.962 1.00 0.00 H new ATOM 87 N ILE A 7 44.872 -33.861 6.495 1.00 0.00 N ATOM 88 CA ILE A 7 45.369 -32.489 6.537 1.00 0.00 C ATOM 89 C ILE A 7 45.130 -31.791 5.210 1.00 0.00 C ATOM 90 O ILE A 7 44.211 -30.983 5.073 1.00 0.00 O ATOM 91 CB ILE A 7 46.861 -32.497 6.819 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.110 -33.161 8.177 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.388 -31.060 6.842 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.586 -33.547 8.303 1.00 0.00 C ATOM 0 H ILE A 7 45.515 -34.528 6.068 1.00 0.00 H new ATOM 0 HA ILE A 7 44.837 -31.956 7.325 1.00 0.00 H new ATOM 0 HB ILE A 7 47.380 -33.054 6.039 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.833 -32.480 8.981 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.483 -34.047 8.279 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.459 -31.068 7.045 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.205 -30.590 5.876 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.876 -30.497 7.622 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.757 -34.019 9.271 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.849 -34.244 7.508 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.204 -32.653 8.221 1.00 0.00 H new ATOM 106 N LEU A 8 45.963 -32.122 4.226 1.00 0.00 N ATOM 107 CA LEU A 8 45.834 -31.532 2.902 1.00 0.00 C ATOM 108 C LEU A 8 44.409 -31.701 2.403 1.00 0.00 C ATOM 109 O LEU A 8 44.017 -31.112 1.395 1.00 0.00 O ATOM 110 CB LEU A 8 46.807 -32.209 1.931 1.00 0.00 C ATOM 111 CG LEU A 8 48.256 -31.971 2.395 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.164 -33.083 1.858 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.766 -30.619 1.878 1.00 0.00 C ATOM 0 H LEU A 8 46.728 -32.790 4.322 1.00 0.00 H new ATOM 0 HA LEU A 8 46.071 -30.470 2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.602 -33.278 1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.667 -31.812 0.926 1.00 0.00 H new ATOM 0 HG LEU A 8 48.274 -31.972 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.188 -32.909 2.190 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.820 -34.047 2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.131 -33.085 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.791 -30.464 2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.736 -30.611 0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.133 -29.820 2.264 1.00 0.00 H new ATOM 125 N ASN A 9 43.645 -32.519 3.127 1.00 0.00 N ATOM 126 CA ASN A 9 42.253 -32.792 2.780 1.00 0.00 C ATOM 127 C ASN A 9 41.582 -31.570 2.151 1.00 0.00 C ATOM 128 O ASN A 9 41.773 -30.443 2.607 1.00 0.00 O ATOM 129 CB ASN A 9 41.473 -33.208 4.032 1.00 0.00 C ATOM 130 CG ASN A 9 39.998 -33.396 3.695 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.298 -32.426 3.404 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.481 -34.595 3.718 1.00 0.00 N ATOM 0 H ASN A 9 43.971 -33.006 3.962 1.00 0.00 H new ATOM 0 HA ASN A 9 42.247 -33.602 2.051 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.883 -34.135 4.433 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.583 -32.449 4.807 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.495 -34.730 3.494 1.00 0.00 H new ATOM 0 HD22 ASN A 9 40.063 -35.397 3.959 1.00 0.00 H new ATOM 139 N HIS A 10 40.798 -31.803 1.103 1.00 0.00 N ATOM 140 CA HIS A 10 40.105 -30.720 0.416 1.00 0.00 C ATOM 141 C HIS A 10 39.532 -29.718 1.416 1.00 0.00 C ATOM 142 O HIS A 10 38.586 -30.033 2.137 1.00 0.00 O ATOM 143 CB HIS A 10 38.978 -31.286 -0.448 1.00 0.00 C ATOM 144 CG HIS A 10 38.231 -30.158 -1.106 1.00 0.00 C ATOM 145 ND1 HIS A 10 36.850 -30.056 -1.055 1.00 0.00 N ATOM 146 CD2 HIS A 10 38.659 -29.075 -1.834 1.00 0.00 C ATOM 147 CE1 HIS A 10 36.498 -28.948 -1.733 1.00 0.00 C ATOM 148 NE2 HIS A 10 37.564 -28.312 -2.229 1.00 0.00 N ATOM 0 H HIS A 10 40.627 -32.730 0.712 1.00 0.00 H new ATOM 0 HA HIS A 10 40.825 -30.203 -0.218 1.00 0.00 H new ATOM 0 HB2 HIS A 10 39.387 -31.955 -1.205 1.00 0.00 H new ATOM 0 HB3 HIS A 10 38.298 -31.877 0.165 1.00 0.00 H new ATOM 0 HD2 HIS A 10 39.690 -28.849 -2.065 1.00 0.00 H new ATOM 0 HE1 HIS A 10 35.479 -28.614 -1.861 1.00 0.00 H new ATOM 0 HE2 HIS A 10 37.573 -27.453 -2.779 1.00 0.00 H new HETATM 157 N NH2 A 11 40.046 -28.521 1.495 1.00 0.00 N TER 160 NH2 A 11