USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 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= 0.625 K(o=0.62,f=-0.024) USER MOD Single : A 3 HIS : no HD1:sc= -0.162 X(o=-0.16,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 -1.953 9.458 -5.153 1.00 2.41 N ATOM 2 CA GLY A 1 -2.517 8.787 -3.995 1.00 71.42 C ATOM 3 C GLY A 1 -1.531 8.680 -2.850 1.00 53.31 C ATOM 4 O GLY A 1 -0.435 8.147 -3.015 1.00 33.44 O ATOM 0 H1 GLY A 1 -2.666 9.506 -5.908 1.00 2.41 H new ATOM 0 H2 GLY A 1 -1.663 10.421 -4.889 1.00 2.41 H new ATOM 0 H3 GLY A 1 -1.125 8.928 -5.492 1.00 2.41 H new ATOM 0 HA2 GLY A 1 -3.401 9.329 -3.660 1.00 71.42 H new ATOM 0 HA3 GLY A 1 -2.846 7.788 -4.282 1.00 71.42 H new ATOM 10 N ASN A 2 -1.920 9.189 -1.686 1.00 5.41 N ATOM 11 CA ASN A 2 -1.061 9.149 -0.508 1.00 33.52 C ATOM 12 C ASN A 2 -1.170 7.802 0.201 1.00 62.42 C ATOM 13 O ASN A 2 -1.686 7.716 1.316 1.00 12.01 O ATOM 14 CB ASN A 2 -1.430 10.278 0.457 1.00 14.53 C ATOM 15 CG ASN A 2 -0.316 10.586 1.439 1.00 13.12 C ATOM 16 OD1 ASN A 2 0.355 11.614 1.331 1.00 62.13 O ATOM 17 ND2 ASN A 2 -0.114 9.696 2.404 1.00 64.34 N ATOM 0 H ASN A 2 -2.825 9.634 -1.533 1.00 5.41 H new ATOM 0 HA ASN A 2 -0.030 9.283 -0.837 1.00 33.52 H new ATOM 0 HB2 ASN A 2 -1.667 11.176 -0.113 1.00 14.53 H new ATOM 0 HB3 ASN A 2 -2.330 10.003 1.007 1.00 14.53 H new ATOM 0 HD21 ASN A 2 0.621 9.850 3.094 1.00 64.34 H new ATOM 0 HD22 ASN A 2 -0.694 8.858 2.455 1.00 64.34 H new ATOM 24 N HIS A 3 -0.683 6.754 -0.454 1.00 1.15 N ATOM 25 CA HIS A 3 -0.725 5.410 0.114 1.00 72.52 C ATOM 26 C HIS A 3 0.026 4.422 -0.773 1.00 71.13 C ATOM 27 O HIS A 3 -0.446 4.057 -1.850 1.00 61.22 O ATOM 28 CB HIS A 3 -2.171 4.954 0.293 1.00 11.21 C ATOM 29 CG HIS A 3 -2.367 3.979 1.421 1.00 71.31 C ATOM 30 ND1 HIS A 3 -3.549 3.902 2.140 1.00 4.33 N ATOM 31 CD2 HIS A 3 -1.511 3.050 1.930 1.00 2.32 C ATOM 32 CE1 HIS A 3 -3.391 2.952 3.049 1.00 3.13 C ATOM 33 NE2 HIS A 3 -2.174 2.408 2.961 1.00 34.31 N ATOM 0 H HIS A 3 -0.255 6.808 -1.378 1.00 1.15 H new ATOM 0 HA HIS A 3 -0.238 5.439 1.089 1.00 72.52 H new ATOM 0 HB2 HIS A 3 -2.798 5.828 0.468 1.00 11.21 H new ATOM 0 HB3 HIS A 3 -2.515 4.496 -0.634 1.00 11.21 H new ATOM 0 HD2 HIS A 3 -0.504 2.852 1.593 1.00 2.32 H new ATOM 0 HE1 HIS A 3 -4.144 2.657 3.765 1.00 3.13 H new ATOM 0 HE2 HIS A 3 -1.803 1.659 3.545 1.00 34.31 H new ATOM 41 N TRP A 4 1.195 3.993 -0.315 1.00 1.25 N ATOM 42 CA TRP A 4 2.011 3.047 -1.067 1.00 34.12 C ATOM 43 C TRP A 4 1.973 1.664 -0.426 1.00 51.45 C ATOM 44 O TRP A 4 2.002 0.648 -1.120 1.00 34.25 O ATOM 45 CB TRP A 4 3.456 3.543 -1.152 1.00 11.15 C ATOM 46 CG TRP A 4 4.305 2.741 -2.092 1.00 45.12 C ATOM 47 CD1 TRP A 4 4.663 3.082 -3.365 1.00 13.31 C ATOM 48 CD2 TRP A 4 4.899 1.465 -1.834 1.00 32.23 C ATOM 49 NE1 TRP A 4 5.445 2.094 -3.914 1.00 13.34 N ATOM 50 CE2 TRP A 4 5.605 1.091 -2.994 1.00 1.21 C ATOM 51 CE3 TRP A 4 4.905 0.601 -0.735 1.00 50.13 C ATOM 52 CZ2 TRP A 4 6.307 -0.109 -3.084 1.00 43.24 C ATOM 53 CZ3 TRP A 4 5.602 -0.589 -0.826 1.00 40.34 C ATOM 54 CH2 TRP A 4 6.295 -0.935 -1.994 1.00 20.04 C ATOM 0 H TRP A 4 1.600 4.285 0.574 1.00 1.25 H new ATOM 0 HA TRP A 4 1.600 2.972 -2.074 1.00 34.12 H new ATOM 0 HB2 TRP A 4 3.457 4.585 -1.472 1.00 11.15 H new ATOM 0 HB3 TRP A 4 3.901 3.515 -0.158 1.00 11.15 H new ATOM 0 HD1 TRP A 4 4.374 3.994 -3.867 1.00 13.31 H new ATOM 0 HE1 TRP A 4 5.842 2.105 -4.854 1.00 13.34 H new ATOM 0 HE3 TRP A 4 4.374 0.859 0.169 1.00 50.13 H new ATOM 0 HZ2 TRP A 4 6.842 -0.378 -3.983 1.00 43.24 H new ATOM 0 HZ3 TRP A 4 5.613 -1.264 0.017 1.00 40.34 H new ATOM 0 HH2 TRP A 4 6.830 -1.872 -2.034 1.00 20.04 H new ATOM 65 N ALA A 5 1.904 1.633 0.901 1.00 74.11 N ATOM 66 CA ALA A 5 1.858 0.374 1.634 1.00 11.53 C ATOM 67 C ALA A 5 0.692 -0.490 1.169 1.00 54.41 C ATOM 68 O ALA A 5 0.731 -1.716 1.277 1.00 13.10 O ATOM 69 CB ALA A 5 1.759 0.637 3.129 1.00 74.51 C ATOM 0 H ALA A 5 1.879 2.465 1.490 1.00 74.11 H new ATOM 0 HA ALA A 5 2.781 -0.169 1.432 1.00 11.53 H new ATOM 0 HB1 ALA A 5 1.725 -0.312 3.664 1.00 74.51 H new ATOM 0 HB2 ALA A 5 2.628 1.208 3.456 1.00 74.51 H new ATOM 0 HB3 ALA A 5 0.852 1.204 3.339 1.00 74.51 H new ATOM 75 N VAL A 6 -0.347 0.157 0.650 1.00 63.44 N ATOM 76 CA VAL A 6 -1.528 -0.554 0.166 1.00 71.34 C ATOM 77 C VAL A 6 -1.158 -1.553 -0.922 1.00 1.41 C ATOM 78 O VAL A 6 -1.737 -2.635 -1.009 1.00 72.22 O ATOM 79 CB VAL A 6 -2.583 0.422 -0.382 1.00 21.44 C ATOM 80 CG1 VAL A 6 -1.997 1.273 -1.499 1.00 25.23 C ATOM 81 CG2 VAL A 6 -3.808 -0.337 -0.867 1.00 50.24 C ATOM 0 H VAL A 6 -0.396 1.171 0.553 1.00 63.44 H new ATOM 0 HA VAL A 6 -1.949 -1.089 1.017 1.00 71.34 H new ATOM 0 HB VAL A 6 -2.890 1.087 0.425 1.00 21.44 H new ATOM 0 HG11 VAL A 6 -2.759 1.957 -1.873 1.00 25.23 H new ATOM 0 HG12 VAL A 6 -1.152 1.845 -1.115 1.00 25.23 H new ATOM 0 HG13 VAL A 6 -1.659 0.627 -2.310 1.00 25.23 H new ATOM 0 HG21 VAL A 6 -4.545 0.369 -1.251 1.00 50.24 H new ATOM 0 HG22 VAL A 6 -3.518 -1.027 -1.659 1.00 50.24 H new ATOM 0 HG23 VAL A 6 -4.241 -0.897 -0.038 1.00 50.24 H new ATOM 91 N GLY A 7 -0.189 -1.184 -1.756 1.00 23.54 N ATOM 92 CA GLY A 7 0.240 -2.058 -2.830 1.00 33.42 C ATOM 93 C GLY A 7 1.019 -3.257 -2.325 1.00 50.32 C ATOM 94 O GLY A 7 1.139 -4.266 -3.020 1.00 43.54 O ATOM 0 H GLY A 7 0.306 -0.294 -1.705 1.00 23.54 H new ATOM 0 HA2 GLY A 7 -0.633 -2.403 -3.384 1.00 33.42 H new ATOM 0 HA3 GLY A 7 0.859 -1.494 -3.528 1.00 33.42 H new ATOM 98 N HIS A 8 1.552 -3.147 -1.112 1.00 63.11 N ATOM 99 CA HIS A 8 2.324 -4.230 -0.515 1.00 44.12 C ATOM 100 C HIS A 8 1.422 -5.157 0.296 1.00 34.42 C ATOM 101 O HIS A 8 1.602 -6.375 0.290 1.00 4.23 O ATOM 102 CB HIS A 8 3.428 -3.666 0.380 1.00 64.02 C ATOM 103 CG HIS A 8 4.288 -4.725 1.014 1.00 14.14 C ATOM 104 ND1 HIS A 8 5.287 -5.386 0.319 1.00 0.35 N ATOM 105 CD2 HIS A 8 4.272 -5.217 2.285 1.00 32.12 C ATOM 106 CE1 HIS A 8 5.844 -6.244 1.161 1.00 62.22 C ATOM 107 NE2 HIS A 8 5.264 -6.178 2.360 1.00 42.25 N ATOM 0 H HIS A 8 1.463 -2.319 -0.524 1.00 63.11 H new ATOM 0 HA HIS A 8 2.778 -4.805 -1.321 1.00 44.12 H new ATOM 0 HB2 HIS A 8 4.059 -3.002 -0.211 1.00 64.02 H new ATOM 0 HB3 HIS A 8 2.974 -3.060 1.164 1.00 64.02 H new ATOM 0 HD2 HIS A 8 3.610 -4.914 3.083 1.00 32.12 H new ATOM 0 HE1 HIS A 8 6.658 -6.908 0.910 1.00 62.22 H new ATOM 0 HE2 HIS A 8 5.507 -6.733 3.180 1.00 42.25 H new ATOM 115 N LEU A 9 0.455 -4.572 0.993 1.00 41.33 N ATOM 116 CA LEU A 9 -0.475 -5.344 1.810 1.00 55.51 C ATOM 117 C LEU A 9 -1.665 -5.817 0.981 1.00 54.50 C ATOM 118 O LEU A 9 -1.850 -7.015 0.768 1.00 4.25 O ATOM 119 CB LEU A 9 -0.964 -4.507 2.992 1.00 21.21 C ATOM 120 CG LEU A 9 0.123 -3.824 3.825 1.00 50.43 C ATOM 121 CD1 LEU A 9 -0.455 -2.644 4.591 1.00 52.51 C ATOM 122 CD2 LEU A 9 0.767 -4.819 4.779 1.00 63.34 C ATOM 0 H LEU A 9 0.294 -3.565 1.009 1.00 41.33 H new ATOM 0 HA LEU A 9 0.053 -6.220 2.187 1.00 55.51 H new ATOM 0 HB2 LEU A 9 -1.640 -3.740 2.614 1.00 21.21 H new ATOM 0 HB3 LEU A 9 -1.548 -5.150 3.650 1.00 21.21 H new ATOM 0 HG LEU A 9 0.892 -3.450 3.149 1.00 50.43 H new ATOM 0 HD11 LEU A 9 0.332 -2.170 5.178 1.00 52.51 H new ATOM 0 HD12 LEU A 9 -0.868 -1.921 3.888 1.00 52.51 H new ATOM 0 HD13 LEU A 9 -1.244 -2.994 5.257 1.00 52.51 H new ATOM 0 HD21 LEU A 9 1.538 -4.316 5.363 1.00 63.34 H new ATOM 0 HD22 LEU A 9 0.009 -5.223 5.450 1.00 63.34 H new ATOM 0 HD23 LEU A 9 1.217 -5.631 4.208 1.00 63.34 H new ATOM 134 N MET A 10 -2.468 -4.867 0.513 1.00 60.14 N ATOM 135 CA MET A 10 -3.639 -5.186 -0.296 1.00 14.34 C ATOM 136 C MET A 10 -3.259 -5.339 -1.766 1.00 61.12 C ATOM 137 O MET A 10 -4.120 -5.548 -2.622 1.00 3.52 O ATOM 138 CB MET A 10 -4.704 -4.099 -0.143 1.00 12.42 C ATOM 139 CG MET A 10 -5.106 -3.841 1.301 1.00 14.02 C ATOM 140 SD MET A 10 -5.832 -5.291 2.089 1.00 4.30 S ATOM 141 CE MET A 10 -6.350 -4.599 3.658 1.00 71.13 C ATOM 0 H MET A 10 -2.329 -3.870 0.680 1.00 60.14 H new ATOM 0 HA MET A 10 -4.045 -6.134 0.057 1.00 14.34 H new ATOM 0 HB2 MET A 10 -4.331 -3.172 -0.579 1.00 12.42 H new ATOM 0 HB3 MET A 10 -5.588 -4.385 -0.712 1.00 12.42 H new ATOM 0 HG2 MET A 10 -4.230 -3.525 1.867 1.00 14.02 H new ATOM 0 HG3 MET A 10 -5.820 -3.018 1.334 1.00 14.02 H new ATOM 0 HE1 MET A 10 -6.819 -5.376 4.261 1.00 71.13 H new ATOM 0 HE2 MET A 10 -5.482 -4.205 4.186 1.00 71.13 H new ATOM 0 HE3 MET A 10 -7.064 -3.795 3.483 1.00 71.13 H new TER 151 MET A 10