USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 hydrogens (0 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.894 K(o=-0.89,f=-4.3!) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 8 HIS : no HD1:sc=-0.000809 X(o=-0.00081,f=-0.092) USER MOD Single : A 10 MET CE :methyl 154:sc= -0.132 (180deg=-0.657) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.150 9.953 -0.771 1.00 0.00 N ATOM 2 CA GLY A 1 1.748 9.974 -1.143 1.00 0.00 C ATOM 3 C GLY A 1 1.083 8.621 -0.983 1.00 0.00 C ATOM 4 O GLY A 1 0.098 8.487 -0.259 1.00 0.00 O ATOM 0 H1 GLY A 1 3.557 10.901 -0.899 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.241 9.668 0.225 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.659 9.274 -1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.224 10.707 -0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.655 10.300 -2.179 1.00 0.00 H new ATOM 10 N ASN A 2 1.624 7.615 -1.663 1.00 0.00 N ATOM 11 CA ASN A 2 1.076 6.265 -1.595 1.00 0.00 C ATOM 12 C ASN A 2 2.034 5.325 -0.871 1.00 0.00 C ATOM 13 O ASN A 2 3.024 4.868 -1.443 1.00 0.00 O ATOM 14 CB ASN A 2 0.791 5.737 -3.001 1.00 0.00 C ATOM 15 CG ASN A 2 -0.050 4.474 -2.986 1.00 0.00 C ATOM 16 OD1 ASN A 2 0.457 3.381 -2.738 1.00 0.00 O ATOM 17 ND2 ASN A 2 -1.342 4.621 -3.252 1.00 0.00 N ATOM 0 H ASN A 2 2.441 7.709 -2.267 1.00 0.00 H new ATOM 0 HA ASN A 2 0.143 6.306 -1.034 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.276 6.506 -3.577 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.734 5.536 -3.509 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.958 3.808 -3.256 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.719 5.547 -3.452 1.00 0.00 H new ATOM 24 N HIS A 3 1.734 5.039 0.392 1.00 0.00 N ATOM 25 CA HIS A 3 2.568 4.152 1.194 1.00 0.00 C ATOM 26 C HIS A 3 1.724 3.076 1.870 1.00 0.00 C ATOM 27 O HIS A 3 2.123 1.913 1.938 1.00 0.00 O ATOM 28 CB HIS A 3 3.334 4.950 2.250 1.00 0.00 C ATOM 29 CG HIS A 3 4.665 5.464 1.772 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.913 6.812 1.575 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.802 4.783 1.459 1.00 0.00 C ATOM 32 CE1 HIS A 3 6.167 6.921 1.157 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.745 5.720 1.072 1.00 0.00 N ATOM 0 H HIS A 3 0.919 5.409 0.882 1.00 0.00 H new ATOM 0 HA HIS A 3 3.281 3.667 0.528 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.722 5.794 2.570 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.491 4.320 3.126 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.942 3.713 1.504 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.655 7.854 0.918 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.702 5.529 0.777 1.00 0.00 H new ATOM 41 N TRP A 4 0.558 3.471 2.367 1.00 0.00 N ATOM 42 CA TRP A 4 -0.342 2.539 3.037 1.00 0.00 C ATOM 43 C TRP A 4 -0.850 1.479 2.067 1.00 0.00 C ATOM 44 O TRP A 4 -0.860 0.289 2.382 1.00 0.00 O ATOM 45 CB TRP A 4 -1.523 3.292 3.653 1.00 0.00 C ATOM 46 CG TRP A 4 -2.078 2.627 4.875 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.890 3.009 6.173 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.912 1.464 4.915 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.557 2.153 7.017 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.192 1.196 6.270 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.450 0.622 3.937 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -3.984 0.123 6.669 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.236 -0.443 4.335 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.497 -0.684 5.691 1.00 0.00 C ATOM 0 H TRP A 4 0.213 4.430 2.319 1.00 0.00 H new ATOM 0 HA TRP A 4 0.216 2.041 3.830 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.206 4.303 3.910 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.313 3.386 2.908 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.303 3.859 6.490 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.576 2.220 8.035 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.255 0.800 2.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.186 -0.065 7.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.656 -1.101 3.589 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.116 -1.524 5.969 1.00 0.00 H new ATOM 65 N ALA A 5 -1.269 1.917 0.884 1.00 0.00 N ATOM 66 CA ALA A 5 -1.777 1.004 -0.132 1.00 0.00 C ATOM 67 C ALA A 5 -0.755 -0.083 -0.453 1.00 0.00 C ATOM 68 O ALA A 5 -1.099 -1.259 -0.563 1.00 0.00 O ATOM 69 CB ALA A 5 -2.146 1.772 -1.393 1.00 0.00 C ATOM 0 H ALA A 5 -1.267 2.898 0.606 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.671 0.521 0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.524 1.078 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.915 2.508 -1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.263 2.281 -1.781 1.00 0.00 H new ATOM 75 N VAL A 6 0.503 0.320 -0.603 1.00 0.00 N ATOM 76 CA VAL A 6 1.576 -0.620 -0.910 1.00 0.00 C ATOM 77 C VAL A 6 1.602 -1.768 0.091 1.00 0.00 C ATOM 78 O VAL A 6 1.938 -2.900 -0.256 1.00 0.00 O ATOM 79 CB VAL A 6 2.948 0.078 -0.916 1.00 0.00 C ATOM 80 CG1 VAL A 6 4.043 -0.901 -1.313 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.932 1.280 -1.848 1.00 0.00 C ATOM 0 H VAL A 6 0.804 1.291 -0.517 1.00 0.00 H new ATOM 0 HA VAL A 6 1.377 -1.017 -1.906 1.00 0.00 H new ATOM 0 HB VAL A 6 3.159 0.434 0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.006 -0.390 -1.312 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.069 -1.726 -0.601 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.840 -1.289 -2.311 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.910 1.760 -1.839 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.698 0.952 -2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.176 1.990 -1.513 1.00 0.00 H new ATOM 91 N GLY A 7 1.248 -1.469 1.336 1.00 0.00 N ATOM 92 CA GLY A 7 1.239 -2.486 2.371 1.00 0.00 C ATOM 93 C GLY A 7 0.238 -3.589 2.090 1.00 0.00 C ATOM 94 O GLY A 7 0.366 -4.700 2.606 1.00 0.00 O ATOM 0 H GLY A 7 0.967 -0.539 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.236 -2.918 2.460 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.005 -2.023 3.330 1.00 0.00 H new ATOM 98 N HIS A 8 -0.762 -3.284 1.271 1.00 0.00 N ATOM 99 CA HIS A 8 -1.791 -4.258 0.922 1.00 0.00 C ATOM 100 C HIS A 8 -1.471 -4.933 -0.408 1.00 0.00 C ATOM 101 O HIS A 8 -1.764 -6.113 -0.603 1.00 0.00 O ATOM 102 CB HIS A 8 -3.161 -3.581 0.847 1.00 0.00 C ATOM 103 CG HIS A 8 -4.307 -4.522 1.103 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.450 -5.211 2.296 1.00 0.00 N ATOM 105 CD2 HIS A 8 -5.350 -4.866 0.297 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.550 -5.942 2.193 1.00 0.00 C ATOM 107 NE2 HIS A 8 -6.128 -5.766 1.002 1.00 0.00 N ATOM 0 H HIS A 8 -0.883 -2.369 0.836 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.813 -5.020 1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.197 -2.770 1.574 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.283 -3.132 -0.139 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.534 -4.504 -0.704 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.928 -6.593 2.968 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.984 -6.212 0.673 1.00 0.00 H new ATOM 115 N LEU A 9 -0.872 -4.177 -1.320 1.00 0.00 N ATOM 116 CA LEU A 9 -0.513 -4.702 -2.633 1.00 0.00 C ATOM 117 C LEU A 9 0.724 -5.591 -2.545 1.00 0.00 C ATOM 118 O LEU A 9 0.872 -6.543 -3.310 1.00 0.00 O ATOM 119 CB LEU A 9 -0.261 -3.554 -3.611 1.00 0.00 C ATOM 120 CG LEU A 9 -1.385 -2.527 -3.745 1.00 0.00 C ATOM 121 CD1 LEU A 9 -0.872 -1.254 -4.401 1.00 0.00 C ATOM 122 CD2 LEU A 9 -2.546 -3.107 -4.540 1.00 0.00 C ATOM 0 H LEU A 9 -0.624 -3.198 -1.175 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.346 -5.305 -2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.645 -3.033 -3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.065 -3.979 -4.596 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.742 -2.278 -2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.687 -0.535 -4.487 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.075 -0.827 -3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.486 -1.486 -5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.337 -2.362 -4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.202 -3.386 -5.536 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.932 -3.989 -4.029 1.00 0.00 H new ATOM 134 N MET A 10 1.608 -5.273 -1.605 1.00 0.00 N ATOM 135 CA MET A 10 2.831 -6.045 -1.415 1.00 0.00 C ATOM 136 C MET A 10 2.510 -7.503 -1.103 1.00 0.00 C ATOM 137 O MET A 10 1.353 -7.791 -0.846 1.00 0.00 O ATOM 138 CB MET A 10 3.670 -5.443 -0.285 1.00 0.00 C ATOM 139 CG MET A 10 2.924 -5.340 1.035 1.00 0.00 C ATOM 140 SD MET A 10 3.125 -6.808 2.063 1.00 0.00 S ATOM 141 CE MET A 10 4.861 -6.690 2.487 1.00 0.00 C ATOM 0 H MET A 10 1.501 -4.487 -0.964 1.00 0.00 H new ATOM 0 HA MET A 10 3.403 -6.007 -2.342 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.563 -6.052 -0.142 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.006 -4.449 -0.582 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.280 -4.467 1.582 1.00 0.00 H new ATOM 0 HG3 MET A 10 1.864 -5.182 0.837 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.040 -7.202 3.432 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.459 -7.155 1.703 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.141 -5.641 2.584 1.00 0.00 H new TER 151 MET A 10