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+ -117:sc= 0.0749 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0286 K(o=-0.029,f=-0.86) USER MOD Single : A 3 HIS : no HD1:sc= -0.263 X(o=-0.26,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.224 10.376 -3.071 1.00 12.22 N ATOM 2 CA GLY A 1 -2.902 10.558 -1.668 1.00 33.01 C ATOM 3 C GLY A 1 -1.733 9.702 -1.225 1.00 13.55 C ATOM 4 O GLY A 1 -1.039 9.112 -2.052 1.00 11.15 O ATOM 0 H1 GLY A 1 -3.080 11.272 -3.579 1.00 12.22 H new ATOM 0 H2 GLY A 1 -2.606 9.645 -3.477 1.00 12.22 H new ATOM 0 H3 GLY A 1 -4.217 10.081 -3.164 1.00 12.22 H new ATOM 0 HA2 GLY A 1 -2.670 11.607 -1.485 1.00 33.01 H new ATOM 0 HA3 GLY A 1 -3.776 10.315 -1.064 1.00 33.01 H new ATOM 10 N ASN A 2 -1.513 9.633 0.084 1.00 24.23 N ATOM 11 CA ASN A 2 -0.418 8.844 0.636 1.00 43.22 C ATOM 12 C ASN A 2 -0.815 7.376 0.761 1.00 21.52 C ATOM 13 O ASN A 2 -1.217 6.920 1.832 1.00 23.24 O ATOM 14 CB ASN A 2 -0.006 9.391 2.004 1.00 51.15 C ATOM 15 CG ASN A 2 0.214 10.892 1.984 1.00 5.54 C ATOM 16 OD1 ASN A 2 0.482 11.477 0.935 1.00 22.04 O ATOM 17 ND2 ASN A 2 0.101 11.521 3.148 1.00 62.40 N ATOM 0 H ASN A 2 -2.079 10.114 0.783 1.00 24.23 H new ATOM 0 HA ASN A 2 0.429 8.916 -0.046 1.00 43.22 H new ATOM 0 HB2 ASN A 2 -0.776 9.149 2.736 1.00 51.15 H new ATOM 0 HB3 ASN A 2 0.909 8.897 2.329 1.00 51.15 H new ATOM 0 HD21 ASN A 2 0.238 12.531 3.198 1.00 62.40 H new ATOM 0 HD22 ASN A 2 -0.123 10.995 3.993 1.00 62.40 H new ATOM 24 N HIS A 3 -0.698 6.641 -0.340 1.00 11.41 N ATOM 25 CA HIS A 3 -1.043 5.224 -0.353 1.00 52.45 C ATOM 26 C HIS A 3 0.038 4.408 -1.057 1.00 24.22 C ATOM 27 O HIS A 3 -0.030 4.181 -2.265 1.00 41.50 O ATOM 28 CB HIS A 3 -2.390 5.009 -1.045 1.00 70.23 C ATOM 29 CG HIS A 3 -3.558 4.972 -0.098 1.00 31.51 C ATOM 30 ND1 HIS A 3 -4.535 5.954 -0.082 1.00 33.44 N ATOM 31 CD2 HIS A 3 -3.877 4.053 0.856 1.00 12.34 C ATOM 32 CE1 HIS A 3 -5.407 5.621 0.858 1.00 13.33 C ATOM 33 NE2 HIS A 3 -5.051 4.479 1.453 1.00 24.30 N ATOM 0 H HIS A 3 -0.367 7.003 -1.234 1.00 11.41 H new ATOM 0 HA HIS A 3 -1.116 4.885 0.680 1.00 52.45 H new ATOM 0 HB2 HIS A 3 -2.547 5.807 -1.770 1.00 70.23 H new ATOM 0 HB3 HIS A 3 -2.356 4.073 -1.603 1.00 70.23 H new ATOM 0 HD2 HIS A 3 -3.319 3.161 1.100 1.00 12.34 H new ATOM 0 HE1 HIS A 3 -6.287 6.195 1.109 1.00 13.33 H new ATOM 0 HE2 HIS A 3 -5.551 4.008 2.207 1.00 24.30 H new ATOM 41 N TRP A 4 1.033 3.972 -0.293 1.00 52.31 N ATOM 42 CA TRP A 4 2.129 3.183 -0.844 1.00 3.54 C ATOM 43 C TRP A 4 2.083 1.750 -0.324 1.00 45.32 C ATOM 44 O TRP A 4 2.084 0.797 -1.103 1.00 34.21 O ATOM 45 CB TRP A 4 3.473 3.822 -0.492 1.00 51.42 C ATOM 46 CG TRP A 4 4.610 3.309 -1.322 1.00 2.34 C ATOM 47 CD1 TRP A 4 5.228 3.955 -2.354 1.00 35.42 C ATOM 48 CD2 TRP A 4 5.264 2.041 -1.190 1.00 32.21 C ATOM 49 NE1 TRP A 4 6.227 3.166 -2.872 1.00 13.42 N ATOM 50 CE2 TRP A 4 6.269 1.987 -2.175 1.00 41.52 C ATOM 51 CE3 TRP A 4 5.097 0.948 -0.336 1.00 51.00 C ATOM 52 CZ2 TRP A 4 7.102 0.881 -2.327 1.00 62.11 C ATOM 53 CZ3 TRP A 4 5.925 -0.148 -0.489 1.00 3.13 C ATOM 54 CH2 TRP A 4 6.917 -0.175 -1.477 1.00 1.32 C ATOM 0 H TRP A 4 1.104 4.151 0.709 1.00 52.31 H new ATOM 0 HA TRP A 4 2.018 3.161 -1.928 1.00 3.54 H new ATOM 0 HB2 TRP A 4 3.398 4.902 -0.619 1.00 51.42 H new ATOM 0 HB3 TRP A 4 3.690 3.639 0.561 1.00 51.42 H new ATOM 0 HD1 TRP A 4 4.970 4.941 -2.711 1.00 35.42 H new ATOM 0 HE1 TRP A 4 6.838 3.417 -3.649 1.00 13.42 H new ATOM 0 HE3 TRP A 4 4.335 0.959 0.429 1.00 51.00 H new ATOM 0 HZ2 TRP A 4 7.867 0.858 -3.089 1.00 62.11 H new ATOM 0 HZ3 TRP A 4 5.805 -0.999 0.165 1.00 3.13 H new ATOM 0 HH2 TRP A 4 7.548 -1.046 -1.570 1.00 1.32 H new ATOM 65 N ALA A 5 2.040 1.605 0.996 1.00 51.22 N ATOM 66 CA ALA A 5 1.990 0.288 1.619 1.00 13.24 C ATOM 67 C ALA A 5 0.767 -0.494 1.153 1.00 63.14 C ATOM 68 O ALA A 5 0.762 -1.725 1.168 1.00 51.21 O ATOM 69 CB ALA A 5 1.989 0.420 3.135 1.00 73.31 C ATOM 0 H ALA A 5 2.039 2.384 1.655 1.00 51.22 H new ATOM 0 HA ALA A 5 2.879 -0.264 1.314 1.00 13.24 H new ATOM 0 HB1 ALA A 5 1.951 -0.571 3.587 1.00 73.31 H new ATOM 0 HB2 ALA A 5 2.897 0.931 3.456 1.00 73.31 H new ATOM 0 HB3 ALA A 5 1.118 0.995 3.450 1.00 73.31 H new ATOM 75 N VAL A 6 -0.269 0.230 0.741 1.00 70.05 N ATOM 76 CA VAL A 6 -1.500 -0.397 0.269 1.00 53.13 C ATOM 77 C VAL A 6 -1.222 -1.351 -0.887 1.00 4.31 C ATOM 78 O VAL A 6 -1.974 -2.298 -1.118 1.00 72.40 O ATOM 79 CB VAL A 6 -2.527 0.656 -0.181 1.00 54.02 C ATOM 80 CG1 VAL A 6 -1.961 1.508 -1.308 1.00 14.32 C ATOM 81 CG2 VAL A 6 -3.824 -0.015 -0.612 1.00 13.31 C ATOM 0 H VAL A 6 -0.281 1.250 0.724 1.00 70.05 H new ATOM 0 HA VAL A 6 -1.912 -0.959 1.107 1.00 53.13 H new ATOM 0 HB VAL A 6 -2.744 1.310 0.664 1.00 54.02 H new ATOM 0 HG11 VAL A 6 -2.702 2.247 -1.613 1.00 14.32 H new ATOM 0 HG12 VAL A 6 -1.061 2.017 -0.963 1.00 14.32 H new ATOM 0 HG13 VAL A 6 -1.714 0.871 -2.157 1.00 14.32 H new ATOM 0 HG21 VAL A 6 -4.539 0.745 -0.927 1.00 13.31 H new ATOM 0 HG22 VAL A 6 -3.625 -0.693 -1.442 1.00 13.31 H new ATOM 0 HG23 VAL A 6 -4.238 -0.578 0.225 1.00 13.31 H new ATOM 91 N GLY A 7 -0.138 -1.096 -1.611 1.00 44.32 N ATOM 92 CA GLY A 7 0.221 -1.941 -2.735 1.00 65.45 C ATOM 93 C GLY A 7 1.221 -3.014 -2.359 1.00 3.35 C ATOM 94 O GLY A 7 1.931 -3.542 -3.216 1.00 60.34 O ATOM 0 H GLY A 7 0.499 -0.318 -1.439 1.00 44.32 H new ATOM 0 HA2 GLY A 7 -0.678 -2.411 -3.134 1.00 65.45 H new ATOM 0 HA3 GLY A 7 0.638 -1.324 -3.531 1.00 65.45 H new ATOM 98 N HIS A 8 1.281 -3.340 -1.070 1.00 35.12 N ATOM 99 CA HIS A 8 2.204 -4.357 -0.581 1.00 53.53 C ATOM 100 C HIS A 8 1.449 -5.489 0.110 1.00 43.04 C ATOM 101 O HIS A 8 1.846 -6.652 0.035 1.00 15.11 O ATOM 102 CB HIS A 8 3.214 -3.738 0.387 1.00 11.22 C ATOM 103 CG HIS A 8 4.098 -4.752 1.060 1.00 50.51 C ATOM 104 ND1 HIS A 8 4.971 -5.562 0.353 1.00 43.31 N ATOM 105 CD2 HIS A 8 4.219 -5.064 2.380 1.00 75.51 C ATOM 106 CE1 HIS A 8 5.591 -6.331 1.237 1.00 73.12 C ATOM 107 NE2 HIS A 8 5.169 -6.067 2.476 1.00 51.53 N ATOM 0 H HIS A 8 0.701 -2.914 -0.347 1.00 35.12 H new ATOM 0 HA HIS A 8 2.738 -4.769 -1.438 1.00 53.53 H new ATOM 0 HB2 HIS A 8 3.837 -3.027 -0.156 1.00 11.22 H new ATOM 0 HB3 HIS A 8 2.676 -3.173 1.149 1.00 11.22 H new ATOM 0 HD2 HIS A 8 3.676 -4.614 3.198 1.00 75.51 H new ATOM 0 HE1 HIS A 8 6.337 -7.071 0.989 1.00 73.12 H new ATOM 0 HE2 HIS A 8 5.487 -6.520 3.333 1.00 51.53 H new ATOM 115 N LEU A 9 0.359 -5.140 0.785 1.00 72.24 N ATOM 116 CA LEU A 9 -0.453 -6.125 1.490 1.00 12.24 C ATOM 117 C LEU A 9 -1.723 -6.446 0.708 1.00 21.25 C ATOM 118 O LEU A 9 -2.064 -7.611 0.509 1.00 2.45 O ATOM 119 CB LEU A 9 -0.814 -5.613 2.885 1.00 22.11 C ATOM 120 CG LEU A 9 0.303 -4.902 3.650 1.00 2.30 C ATOM 121 CD1 LEU A 9 -0.259 -4.168 4.857 1.00 73.22 C ATOM 122 CD2 LEU A 9 1.372 -5.898 4.079 1.00 23.00 C ATOM 0 H LEU A 9 0.017 -4.182 0.859 1.00 72.24 H new ATOM 0 HA LEU A 9 0.132 -7.040 1.586 1.00 12.24 H new ATOM 0 HB2 LEU A 9 -1.656 -4.927 2.792 1.00 22.11 H new ATOM 0 HB3 LEU A 9 -1.156 -6.458 3.483 1.00 22.11 H new ATOM 0 HG LEU A 9 0.762 -4.169 2.987 1.00 2.30 H new ATOM 0 HD11 LEU A 9 0.551 -3.668 5.389 1.00 73.22 H new ATOM 0 HD12 LEU A 9 -0.987 -3.427 4.526 1.00 73.22 H new ATOM 0 HD13 LEU A 9 -0.744 -4.881 5.523 1.00 73.22 H new ATOM 0 HD21 LEU A 9 2.159 -5.375 4.622 1.00 23.00 H new ATOM 0 HD22 LEU A 9 0.926 -6.654 4.725 1.00 23.00 H new ATOM 0 HD23 LEU A 9 1.797 -6.378 3.197 1.00 23.00 H new ATOM 134 N MET A 10 -2.418 -5.403 0.266 1.00 33.23 N ATOM 135 CA MET A 10 -3.649 -5.573 -0.497 1.00 52.44 C ATOM 136 C MET A 10 -3.346 -5.805 -1.974 1.00 14.24 C ATOM 137 O MET A 10 -4.113 -6.459 -2.681 1.00 14.01 O ATOM 138 CB MET A 10 -4.548 -4.347 -0.336 1.00 64.44 C ATOM 139 CG MET A 10 -5.033 -4.132 1.089 1.00 21.21 C ATOM 140 SD MET A 10 -6.549 -3.158 1.168 1.00 50.24 S ATOM 141 CE MET A 10 -6.968 -3.323 2.901 1.00 75.33 C ATOM 0 H MET A 10 -2.150 -4.432 0.423 1.00 33.23 H new ATOM 0 HA MET A 10 -4.169 -6.449 -0.109 1.00 52.44 H new ATOM 0 HB2 MET A 10 -4.003 -3.462 -0.663 1.00 64.44 H new ATOM 0 HB3 MET A 10 -5.411 -4.451 -0.993 1.00 64.44 H new ATOM 0 HG2 MET A 10 -5.203 -5.100 1.561 1.00 21.21 H new ATOM 0 HG3 MET A 10 -4.253 -3.630 1.662 1.00 21.21 H new ATOM 0 HE1 MET A 10 -7.886 -2.773 3.107 1.00 75.33 H new ATOM 0 HE2 MET A 10 -7.114 -4.376 3.141 1.00 75.33 H new ATOM 0 HE3 MET A 10 -6.159 -2.920 3.511 1.00 75.33 H new TER 151 MET A 10