USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 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= -0.78 K(o=-0.78,f=-1.9!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.421 F(o=-2.4!,f=-0.42) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 46.820 -42.363 4.701 1.00 0.00 C HETATM 2 O ACE A 1 47.266 -43.021 5.627 1.00 0.00 O HETATM 3 CH3 ACE A 1 47.502 -42.390 3.337 1.00 0.00 C HETATM 0 H1 ACE A 1 46.801 -42.757 2.587 1.00 0.00 H new HETATM 0 H2 ACE A 1 47.824 -41.383 3.071 1.00 0.00 H new HETATM 0 H3 ACE A 1 48.369 -43.049 3.377 1.00 0.00 H new ATOM 7 N VAL A 2 45.738 -41.592 4.790 1.00 0.00 N ATOM 8 CA VAL A 2 44.954 -41.438 6.009 1.00 0.00 C ATOM 9 C VAL A 2 45.833 -41.138 7.217 1.00 0.00 C ATOM 10 O VAL A 2 45.433 -41.340 8.363 1.00 0.00 O ATOM 11 CB VAL A 2 44.070 -42.668 6.243 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.218 -42.910 4.996 1.00 0.00 C ATOM 13 CG2 VAL A 2 44.910 -43.921 6.526 1.00 0.00 C ATOM 0 H VAL A 2 45.378 -41.050 4.005 1.00 0.00 H new ATOM 0 HA VAL A 2 44.301 -40.575 5.877 1.00 0.00 H new ATOM 0 HB VAL A 2 43.441 -42.477 7.112 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.585 -43.783 5.152 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.593 -42.037 4.808 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.869 -43.082 4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.250 -44.773 6.687 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.561 -44.122 5.675 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.517 -43.759 7.417 1.00 0.00 H new ATOM 23 N LEU A 3 47.029 -40.630 6.938 1.00 0.00 N ATOM 24 CA LEU A 3 47.989 -40.259 7.983 1.00 0.00 C ATOM 25 C LEU A 3 48.458 -38.835 7.745 1.00 0.00 C ATOM 26 O LEU A 3 49.120 -38.227 8.587 1.00 0.00 O ATOM 27 CB LEU A 3 49.192 -41.203 7.939 1.00 0.00 C ATOM 28 CG LEU A 3 48.723 -42.641 8.211 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.704 -43.637 7.583 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.644 -42.899 9.722 1.00 0.00 C ATOM 0 H LEU A 3 47.363 -40.463 5.989 1.00 0.00 H new ATOM 0 HA LEU A 3 47.510 -40.333 8.959 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.678 -41.145 6.965 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.931 -40.903 8.682 1.00 0.00 H new ATOM 0 HG LEU A 3 47.734 -42.771 7.771 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.365 -44.654 7.780 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.751 -43.472 6.507 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.694 -43.494 8.015 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.310 -43.921 9.900 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.628 -42.756 10.168 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.937 -42.203 10.173 1.00 0.00 H new ATOM 42 N VAL A 4 48.099 -38.318 6.579 1.00 0.00 N ATOM 43 CA VAL A 4 48.462 -36.961 6.183 1.00 0.00 C ATOM 44 C VAL A 4 47.333 -36.358 5.357 1.00 0.00 C ATOM 45 O VAL A 4 47.073 -35.156 5.407 1.00 0.00 O ATOM 46 CB VAL A 4 49.768 -36.995 5.374 1.00 0.00 C ATOM 47 CG1 VAL A 4 49.725 -38.165 4.390 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.948 -35.686 4.596 1.00 0.00 C ATOM 0 H VAL A 4 47.551 -38.823 5.882 1.00 0.00 H new ATOM 0 HA VAL A 4 48.617 -36.344 7.068 1.00 0.00 H new ATOM 0 HB VAL A 4 50.605 -37.117 6.061 1.00 0.00 H new ATOM 0 HG11 VAL A 4 50.651 -38.191 3.815 1.00 0.00 H new ATOM 0 HG12 VAL A 4 49.613 -39.099 4.940 1.00 0.00 H new ATOM 0 HG13 VAL A 4 48.880 -38.040 3.712 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.877 -35.725 4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.110 -35.551 3.912 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.985 -34.850 5.294 1.00 0.00 H new ATOM 58 N ASN A 5 46.672 -37.210 4.598 1.00 0.00 N ATOM 59 CA ASN A 5 45.571 -36.776 3.758 1.00 0.00 C ATOM 60 C ASN A 5 44.608 -35.895 4.549 1.00 0.00 C ATOM 61 O ASN A 5 44.145 -34.867 4.056 1.00 0.00 O ATOM 62 CB ASN A 5 44.821 -37.991 3.213 1.00 0.00 C ATOM 63 CG ASN A 5 43.862 -37.561 2.108 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.168 -36.553 2.245 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.780 -38.268 1.014 1.00 0.00 N ATOM 0 H ASN A 5 46.878 -38.208 4.545 1.00 0.00 H new ATOM 0 HA ASN A 5 45.978 -36.197 2.929 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.530 -38.723 2.826 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.268 -38.478 4.016 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.141 -37.986 0.271 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.355 -39.103 0.902 1.00 0.00 H new ATOM 72 N GLU A 6 44.305 -36.316 5.774 1.00 0.00 N ATOM 73 CA GLU A 6 43.392 -35.581 6.630 1.00 0.00 C ATOM 74 C GLU A 6 43.754 -34.105 6.693 1.00 0.00 C ATOM 75 O GLU A 6 42.904 -33.251 6.939 1.00 0.00 O ATOM 76 CB GLU A 6 43.406 -36.174 8.034 1.00 0.00 C ATOM 77 CG GLU A 6 42.699 -37.532 8.030 1.00 0.00 C ATOM 78 CD GLU A 6 41.196 -37.336 7.854 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.605 -36.665 8.684 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.659 -37.859 6.891 1.00 0.00 O ATOM 0 H GLU A 6 44.682 -37.166 6.193 1.00 0.00 H new ATOM 0 HA GLU A 6 42.392 -35.666 6.205 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.433 -36.289 8.380 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.910 -35.497 8.730 1.00 0.00 H new ATOM 0 HG2 GLU A 6 43.090 -38.153 7.224 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.899 -38.058 8.963 1.00 0.00 H new ATOM 87 N ILE A 7 45.026 -33.816 6.472 1.00 0.00 N ATOM 88 CA ILE A 7 45.513 -32.443 6.507 1.00 0.00 C ATOM 89 C ILE A 7 45.258 -31.755 5.179 1.00 0.00 C ATOM 90 O ILE A 7 44.359 -30.921 5.058 1.00 0.00 O ATOM 91 CB ILE A 7 47.007 -32.430 6.781 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.281 -33.116 8.122 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.504 -30.982 6.830 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.760 -33.500 8.214 1.00 0.00 C ATOM 0 H ILE A 7 45.742 -34.513 6.266 1.00 0.00 H new ATOM 0 HA ILE A 7 44.983 -31.914 7.299 1.00 0.00 H new ATOM 0 HB ILE A 7 47.531 -32.963 5.987 1.00 0.00 H new ATOM 0 HG12 ILE A 7 47.017 -32.449 8.943 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.658 -34.005 8.220 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.576 -30.972 7.027 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.306 -30.497 5.874 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.984 -30.446 7.624 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.950 -33.988 9.170 1.00 0.00 H new ATOM 0 HD12 ILE A 7 49.010 -34.183 7.402 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.374 -32.603 8.136 1.00 0.00 H new ATOM 106 N LEU A 8 46.052 -32.124 4.178 1.00 0.00 N ATOM 107 CA LEU A 8 45.901 -31.550 2.850 1.00 0.00 C ATOM 108 C LEU A 8 44.467 -31.733 2.384 1.00 0.00 C ATOM 109 O LEU A 8 44.053 -31.176 1.367 1.00 0.00 O ATOM 110 CB LEU A 8 46.857 -32.234 1.869 1.00 0.00 C ATOM 111 CG LEU A 8 48.315 -31.974 2.295 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.219 -33.085 1.756 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.799 -30.627 1.743 1.00 0.00 C ATOM 0 H LEU A 8 46.800 -32.812 4.262 1.00 0.00 H new ATOM 0 HA LEU A 8 46.140 -30.487 2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.661 -33.306 1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.690 -31.856 0.860 1.00 0.00 H new ATOM 0 HG LEU A 8 48.359 -31.956 3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.249 -32.896 2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.893 -34.045 2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.160 -33.106 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.830 -30.457 2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.743 -30.639 0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.168 -29.827 2.130 1.00 0.00 H new ATOM 125 N ASN A 9 43.721 -32.528 3.149 1.00 0.00 N ATOM 126 CA ASN A 9 42.321 -32.815 2.846 1.00 0.00 C ATOM 127 C ASN A 9 41.634 -31.619 2.187 1.00 0.00 C ATOM 128 O ASN A 9 41.982 -30.468 2.451 1.00 0.00 O ATOM 129 CB ASN A 9 41.575 -33.179 4.132 1.00 0.00 C ATOM 130 CG ASN A 9 40.095 -33.400 3.832 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.747 -34.056 2.760 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 39.235 -32.961 4.596 1.00 0.00 N flip ATOM 0 H ASN A 9 44.067 -32.988 3.991 1.00 0.00 H new ATOM 0 HA ASN A 9 42.297 -33.653 2.149 1.00 0.00 H new ATOM 0 HB2 ASN A 9 42.005 -34.081 4.569 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.691 -32.383 4.867 1.00 0.00 H new ATOM 0 HD21 ASN A 9 39.511 -32.448 5.434 1.00 0.00 H new ATOM 0 HD22 ASN A 9 38.247 -33.110 4.391 1.00 0.00 H new ATOM 139 N HIS A 10 40.655 -31.902 1.331 1.00 0.00 N ATOM 140 CA HIS A 10 39.924 -30.849 0.644 1.00 0.00 C ATOM 141 C HIS A 10 38.769 -31.440 -0.160 1.00 0.00 C ATOM 142 O HIS A 10 38.966 -31.896 -1.288 1.00 0.00 O ATOM 143 CB HIS A 10 40.864 -30.082 -0.285 1.00 0.00 C ATOM 144 CG HIS A 10 40.083 -29.056 -1.061 1.00 0.00 C ATOM 145 ND1 HIS A 10 40.108 -28.999 -2.445 1.00 0.00 N ATOM 146 CD2 HIS A 10 39.250 -28.040 -0.659 1.00 0.00 C ATOM 147 CE1 HIS A 10 39.311 -27.981 -2.823 1.00 0.00 C ATOM 148 NE2 HIS A 10 38.765 -27.363 -1.773 1.00 0.00 N ATOM 0 H HIS A 10 40.353 -32.848 1.100 1.00 0.00 H new ATOM 0 HA HIS A 10 39.518 -30.164 1.389 1.00 0.00 H new ATOM 0 HB2 HIS A 10 41.647 -29.594 0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.357 -30.772 -0.970 1.00 0.00 H new ATOM 0 HD2 HIS A 10 39.008 -27.803 0.367 1.00 0.00 H new ATOM 0 HE1 HIS A 10 39.135 -27.699 -3.851 1.00 0.00 H new ATOM 0 HE2 HIS A 10 38.129 -26.566 -1.785 1.00 0.00 H new HETATM 157 N NH2 A 11 37.570 -31.456 0.353 1.00 0.00 N TER 160 NH2 A 11