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= -0.527 K(o=-0.53,f=-2.7!) USER MOD Single : A 9 ASN : amide:sc= -0.77 X(o=-0.77,f=-0.36) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.130 -41.316 3.750 1.00 0.00 C HETATM 2 O ACE A 1 44.069 -40.718 3.568 1.00 0.00 O HETATM 3 CH3 ACE A 1 45.996 -41.747 2.572 1.00 0.00 C HETATM 0 H1 ACE A 1 46.976 -41.277 2.650 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.112 -42.831 2.583 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.520 -41.442 1.640 1.00 0.00 H new ATOM 7 N VAL A 2 45.587 -41.628 4.963 1.00 0.00 N ATOM 8 CA VAL A 2 44.864 -41.281 6.169 1.00 0.00 C ATOM 9 C VAL A 2 45.836 -40.957 7.296 1.00 0.00 C ATOM 10 O VAL A 2 45.487 -41.013 8.475 1.00 0.00 O ATOM 11 CB VAL A 2 43.976 -42.448 6.581 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.072 -42.833 5.412 1.00 0.00 C ATOM 13 CG2 VAL A 2 44.855 -43.642 6.962 1.00 0.00 C ATOM 0 H VAL A 2 46.463 -42.124 5.128 1.00 0.00 H new ATOM 0 HA VAL A 2 44.250 -40.402 5.972 1.00 0.00 H new ATOM 0 HB VAL A 2 43.363 -42.160 7.435 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.435 -43.668 5.704 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.450 -41.981 5.137 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.685 -43.125 4.559 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.223 -44.479 7.258 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.465 -43.932 6.107 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.503 -43.366 7.793 1.00 0.00 H new ATOM 23 N LEU A 3 47.063 -40.620 6.914 1.00 0.00 N ATOM 24 CA LEU A 3 48.114 -40.282 7.875 1.00 0.00 C ATOM 25 C LEU A 3 48.617 -38.872 7.607 1.00 0.00 C ATOM 26 O LEU A 3 49.324 -38.278 8.419 1.00 0.00 O ATOM 27 CB LEU A 3 49.274 -41.271 7.744 1.00 0.00 C ATOM 28 CG LEU A 3 48.765 -42.702 7.992 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.711 -43.710 7.333 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.702 -42.989 9.500 1.00 0.00 C ATOM 0 H LEU A 3 47.358 -40.573 5.939 1.00 0.00 H new ATOM 0 HA LEU A 3 47.706 -40.337 8.884 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.716 -41.199 6.750 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.058 -41.024 8.460 1.00 0.00 H new ATOM 0 HG LEU A 3 47.767 -42.795 7.563 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.346 -44.722 7.511 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.752 -43.523 6.260 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.709 -43.604 7.758 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.340 -44.004 9.662 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.697 -42.885 9.932 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.024 -42.282 9.977 1.00 0.00 H new ATOM 42 N VAL A 4 48.235 -38.349 6.448 1.00 0.00 N ATOM 43 CA VAL A 4 48.630 -37.005 6.039 1.00 0.00 C ATOM 44 C VAL A 4 47.540 -36.376 5.180 1.00 0.00 C ATOM 45 O VAL A 4 47.518 -35.163 4.970 1.00 0.00 O ATOM 46 CB VAL A 4 49.937 -37.064 5.249 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.036 -37.670 6.123 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.741 -37.929 4.003 1.00 0.00 C ATOM 0 H VAL A 4 47.649 -38.838 5.771 1.00 0.00 H new ATOM 0 HA VAL A 4 48.776 -36.396 6.931 1.00 0.00 H new ATOM 0 HB VAL A 4 50.226 -36.056 4.950 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.968 -37.712 5.559 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.176 -37.053 7.011 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.748 -38.678 6.423 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.673 -37.971 3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.451 -38.937 4.301 1.00 0.00 H new ATOM 0 HG23 VAL A 4 48.959 -37.496 3.379 1.00 0.00 H new ATOM 58 N ASN A 5 46.638 -37.211 4.686 1.00 0.00 N ATOM 59 CA ASN A 5 45.547 -36.740 3.857 1.00 0.00 C ATOM 60 C ASN A 5 44.589 -35.887 4.678 1.00 0.00 C ATOM 61 O ASN A 5 44.214 -34.788 4.273 1.00 0.00 O ATOM 62 CB ASN A 5 44.793 -37.930 3.263 1.00 0.00 C ATOM 63 CG ASN A 5 43.860 -37.456 2.155 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.095 -36.512 2.347 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.879 -38.059 0.997 1.00 0.00 N ATOM 0 H ASN A 5 46.643 -38.218 4.847 1.00 0.00 H new ATOM 0 HA ASN A 5 45.959 -36.134 3.050 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.501 -38.658 2.867 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.220 -38.433 4.042 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.259 -37.747 0.250 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.514 -38.842 0.840 1.00 0.00 H new ATOM 72 N GLU A 6 44.199 -36.412 5.836 1.00 0.00 N ATOM 73 CA GLU A 6 43.282 -35.718 6.722 1.00 0.00 C ATOM 74 C GLU A 6 43.656 -34.248 6.864 1.00 0.00 C ATOM 75 O GLU A 6 42.860 -33.433 7.332 1.00 0.00 O ATOM 76 CB GLU A 6 43.293 -36.392 8.094 1.00 0.00 C ATOM 77 CG GLU A 6 42.484 -37.692 8.045 1.00 0.00 C ATOM 78 CD GLU A 6 40.993 -37.375 8.000 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.653 -36.206 8.072 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.212 -38.306 7.892 1.00 0.00 O ATOM 0 H GLU A 6 44.508 -37.321 6.180 1.00 0.00 H new ATOM 0 HA GLU A 6 42.282 -35.770 6.292 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.319 -36.603 8.396 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.872 -35.720 8.842 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.767 -38.274 7.168 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.708 -38.303 8.919 1.00 0.00 H new ATOM 87 N ILE A 7 44.875 -33.922 6.461 1.00 0.00 N ATOM 88 CA ILE A 7 45.372 -32.550 6.542 1.00 0.00 C ATOM 89 C ILE A 7 45.153 -31.821 5.227 1.00 0.00 C ATOM 90 O ILE A 7 44.233 -31.015 5.094 1.00 0.00 O ATOM 91 CB ILE A 7 46.858 -32.568 6.850 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.079 -33.261 8.196 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.386 -31.133 6.917 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.557 -33.625 8.358 1.00 0.00 C ATOM 0 H ILE A 7 45.543 -34.589 6.073 1.00 0.00 H new ATOM 0 HA ILE A 7 44.828 -32.032 7.332 1.00 0.00 H new ATOM 0 HB ILE A 7 47.390 -33.108 6.067 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.766 -32.605 9.008 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.465 -34.160 8.257 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.453 -31.148 7.138 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.221 -30.639 5.959 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.860 -30.588 7.701 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.707 -34.118 9.318 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.856 -34.298 7.554 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.161 -32.719 8.317 1.00 0.00 H new ATOM 106 N LEU A 8 46.007 -32.122 4.252 1.00 0.00 N ATOM 107 CA LEU A 8 45.898 -31.499 2.941 1.00 0.00 C ATOM 108 C LEU A 8 44.487 -31.685 2.405 1.00 0.00 C ATOM 109 O LEU A 8 44.110 -31.088 1.398 1.00 0.00 O ATOM 110 CB LEU A 8 46.906 -32.130 1.975 1.00 0.00 C ATOM 111 CG LEU A 8 48.340 -31.871 2.480 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.284 -32.948 1.939 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.829 -30.496 2.004 1.00 0.00 C ATOM 0 H LEU A 8 46.774 -32.787 4.346 1.00 0.00 H new ATOM 0 HA LEU A 8 46.114 -30.434 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.726 -33.202 1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.780 -31.710 0.977 1.00 0.00 H new ATOM 0 HG LEU A 8 48.334 -31.898 3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.295 -32.760 2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.953 -33.928 2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.277 -32.924 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.842 -30.325 2.367 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.824 -30.465 0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.169 -29.721 2.392 1.00 0.00 H new ATOM 125 N ASN A 9 43.722 -32.529 3.097 1.00 0.00 N ATOM 126 CA ASN A 9 42.344 -32.820 2.712 1.00 0.00 C ATOM 127 C ASN A 9 41.666 -31.601 2.085 1.00 0.00 C ATOM 128 O ASN A 9 42.015 -30.462 2.392 1.00 0.00 O ATOM 129 CB ASN A 9 41.542 -33.269 3.939 1.00 0.00 C ATOM 130 CG ASN A 9 40.079 -33.478 3.562 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.191 -32.864 4.152 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.774 -34.315 2.608 1.00 0.00 N ATOM 0 H ASN A 9 44.037 -33.025 3.931 1.00 0.00 H new ATOM 0 HA ASN A 9 42.370 -33.618 1.970 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.959 -34.194 4.337 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.619 -32.520 4.727 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.798 -34.461 2.350 1.00 0.00 H new ATOM 0 HD22 ASN A 9 40.512 -34.823 2.120 1.00 0.00 H new ATOM 139 N HIS A 10 40.697 -31.852 1.212 1.00 0.00 N ATOM 140 CA HIS A 10 39.977 -30.775 0.552 1.00 0.00 C ATOM 141 C HIS A 10 38.829 -31.334 -0.285 1.00 0.00 C ATOM 142 O HIS A 10 39.051 -32.150 -1.178 1.00 0.00 O ATOM 143 CB HIS A 10 40.931 -29.981 -0.342 1.00 0.00 C ATOM 144 CG HIS A 10 40.163 -28.930 -1.097 1.00 0.00 C ATOM 145 ND1 HIS A 10 39.477 -27.911 -0.453 1.00 0.00 N ATOM 146 CD2 HIS A 10 39.965 -28.725 -2.439 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.903 -27.147 -1.400 1.00 0.00 C ATOM 148 NE2 HIS A 10 39.169 -27.600 -2.629 1.00 0.00 N ATOM 0 H HIS A 10 40.394 -32.789 0.947 1.00 0.00 H new ATOM 0 HA HIS A 10 39.565 -30.114 1.315 1.00 0.00 H new ATOM 0 HB2 HIS A 10 41.707 -29.513 0.263 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.432 -30.651 -1.041 1.00 0.00 H new ATOM 0 HD2 HIS A 10 40.366 -29.343 -3.228 1.00 0.00 H new ATOM 0 HE1 HIS A 10 38.301 -26.275 -1.193 1.00 0.00 H new ATOM 0 HE2 HIS A 10 38.856 -27.206 -3.516 1.00 0.00 H new HETATM 157 N NH2 A 11 37.608 -30.946 -0.039 1.00 0.00 N TER 160 NH2 A 11