USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 61 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 3 HIS : no HD1:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0621 X(o=-0.062,f=-0.0025) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 1.599 5.273 0.215 1.00 0.00 N ATOM 25 CA HIS A 3 2.573 4.437 0.906 1.00 0.00 C ATOM 26 C HIS A 3 1.876 3.360 1.734 1.00 0.00 C ATOM 27 O HIS A 3 2.399 2.258 1.903 1.00 0.00 O ATOM 28 CB HIS A 3 3.464 5.291 1.807 1.00 0.00 C ATOM 29 CG HIS A 3 4.652 5.884 1.101 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.990 7.223 1.211 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.565 5.293 0.281 1.00 0.00 C ATOM 32 CE1 HIS A 3 6.075 7.412 0.472 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.458 6.275 -0.108 1.00 0.00 N ATOM 0 HA HIS A 3 3.192 3.949 0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.867 6.097 2.233 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.815 4.680 2.639 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.587 4.253 -0.011 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.580 8.360 0.356 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.261 6.152 -0.725 1.00 0.00 H new ATOM 41 N TRP A 4 0.695 3.688 2.248 1.00 0.00 N ATOM 42 CA TRP A 4 -0.072 2.750 3.058 1.00 0.00 C ATOM 43 C TRP A 4 -0.675 1.649 2.192 1.00 0.00 C ATOM 44 O TRP A 4 -0.683 0.479 2.576 1.00 0.00 O ATOM 45 CB TRP A 4 -1.179 3.484 3.815 1.00 0.00 C ATOM 46 CG TRP A 4 -1.544 2.832 5.114 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.173 3.233 6.365 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.351 1.662 5.289 1.00 0.00 C ATOM 49 NE1 TRP A 4 -1.701 2.384 7.307 1.00 0.00 N ATOM 50 CE2 TRP A 4 -2.428 1.412 6.673 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.017 0.803 4.411 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -3.143 0.338 7.196 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -3.726 -0.263 4.931 1.00 0.00 C ATOM 54 CH2 TRP A 4 -3.786 -0.488 6.313 1.00 0.00 C ATOM 0 H TRP A 4 0.249 4.596 2.118 1.00 0.00 H new ATOM 0 HA TRP A 4 0.606 2.291 3.777 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.860 4.508 4.008 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.066 3.540 3.183 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.555 4.092 6.582 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.572 2.465 8.316 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.978 0.969 3.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.189 0.162 8.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.243 -0.934 4.261 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.350 -1.329 6.689 1.00 0.00 H new ATOM 65 N ALA A 5 -1.178 2.030 1.023 1.00 0.00 N ATOM 66 CA ALA A 5 -1.780 1.075 0.102 1.00 0.00 C ATOM 67 C ALA A 5 -0.798 -0.033 -0.261 1.00 0.00 C ATOM 68 O ALA A 5 -1.189 -1.181 -0.471 1.00 0.00 O ATOM 69 CB ALA A 5 -2.265 1.786 -1.153 1.00 0.00 C ATOM 0 H ALA A 5 -1.180 2.995 0.691 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.635 0.617 0.600 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.713 1.060 -1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.008 2.536 -0.882 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.422 2.272 -1.645 1.00 0.00 H new ATOM 75 N VAL A 6 0.483 0.320 -0.335 1.00 0.00 N ATOM 76 CA VAL A 6 1.524 -0.646 -0.672 1.00 0.00 C ATOM 77 C VAL A 6 1.490 -1.840 0.273 1.00 0.00 C ATOM 78 O VAL A 6 1.903 -2.943 -0.089 1.00 0.00 O ATOM 79 CB VAL A 6 2.920 -0.003 -0.622 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.987 -1.010 -1.028 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.974 1.228 -1.514 1.00 0.00 C ATOM 0 H VAL A 6 0.824 1.266 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 6 1.326 -0.986 -1.688 1.00 0.00 H new ATOM 0 HB VAL A 6 3.118 0.310 0.403 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.968 -0.537 -0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.964 -1.859 -0.345 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.793 -1.356 -2.043 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.970 1.669 -1.465 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.754 0.942 -2.542 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.238 1.956 -1.174 1.00 0.00 H new ATOM 91 N GLY A 7 0.997 -1.617 1.486 1.00 0.00 N ATOM 92 CA GLY A 7 0.919 -2.684 2.465 1.00 0.00 C ATOM 93 C GLY A 7 0.043 -3.833 2.002 1.00 0.00 C ATOM 94 O GLY A 7 0.170 -4.957 2.490 1.00 0.00 O ATOM 0 H GLY A 7 0.649 -0.714 1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.922 -3.057 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.527 -2.286 3.401 1.00 0.00 H new ATOM 98 N HIS A 8 -0.852 -3.550 1.061 1.00 0.00 N ATOM 99 CA HIS A 8 -1.754 -4.567 0.533 1.00 0.00 C ATOM 100 C HIS A 8 -1.117 -5.300 -0.645 1.00 0.00 C ATOM 101 O HIS A 8 -1.250 -6.517 -0.776 1.00 0.00 O ATOM 102 CB HIS A 8 -3.074 -3.933 0.101 1.00 0.00 C ATOM 103 CG HIS A 8 -4.026 -3.670 1.236 1.00 0.00 C ATOM 104 ND1 HIS A 8 -5.309 -3.188 1.033 1.00 0.00 N ATOM 105 CD2 HIS A 8 -3.850 -3.831 2.577 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.873 -3.070 2.226 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.030 -3.447 3.191 1.00 0.00 N ATOM 0 H HIS A 8 -0.972 -2.625 0.649 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.950 -5.290 1.325 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.864 -2.993 -0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.560 -4.587 -0.623 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.958 -4.190 3.069 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.879 -2.716 2.395 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.220 -3.451 4.193 1.00 0.00 H new ATOM 115 N LEU A 9 -0.428 -4.552 -1.498 1.00 0.00 N ATOM 116 CA LEU A 9 0.229 -5.129 -2.665 1.00 0.00 C ATOM 117 C LEU A 9 1.214 -6.218 -2.253 1.00 0.00 C ATOM 118 O LEU A 9 1.156 -7.343 -2.750 1.00 0.00 O ATOM 119 CB LEU A 9 0.956 -4.041 -3.457 1.00 0.00 C ATOM 120 CG LEU A 9 0.086 -2.899 -3.985 1.00 0.00 C ATOM 121 CD1 LEU A 9 0.951 -1.726 -4.417 1.00 0.00 C ATOM 122 CD2 LEU A 9 -0.782 -3.379 -5.138 1.00 0.00 C ATOM 0 H LEU A 9 -0.309 -3.543 -1.404 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.537 -5.578 -3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.733 -3.615 -2.822 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.458 -4.510 -4.303 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.568 -2.564 -3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.315 -0.923 -4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.528 -1.366 -3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.631 -2.047 -5.206 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.394 -2.553 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.146 -3.742 -5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.429 -4.187 -4.795 1.00 0.00 H new ATOM 134 N MET A 10 2.116 -5.877 -1.339 1.00 0.00 N ATOM 135 CA MET A 10 3.112 -6.827 -0.857 1.00 0.00 C ATOM 136 C MET A 10 2.446 -8.101 -0.348 1.00 0.00 C ATOM 137 O MET A 10 3.090 -9.136 -0.378 1.00 0.00 O ATOM 138 CB MET A 10 3.952 -6.197 0.255 1.00 0.00 C ATOM 139 CG MET A 10 3.127 -5.689 1.427 1.00 0.00 C ATOM 140 SD MET A 10 2.897 -6.937 2.707 1.00 0.00 S ATOM 141 CE MET A 10 3.503 -6.061 4.147 1.00 0.00 C ATOM 0 H MET A 10 2.178 -4.950 -0.917 1.00 0.00 H new ATOM 0 HA MET A 10 3.764 -7.087 -1.691 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.669 -6.933 0.618 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.527 -5.369 -0.160 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.616 -4.816 1.860 1.00 0.00 H new ATOM 0 HG3 MET A 10 2.152 -5.361 1.065 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.426 -6.704 5.023 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.545 -5.783 3.992 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.907 -5.162 4.303 1.00 0.00 H new