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+ -123:sc= 0.071 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.576 X(o=-0.58,f=-0.28) USER MOD Single : A 3 HIS : no HD1:sc= -0.0671 X(o=-0.067,f=-0.063) 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 3.777 9.197 -1.749 1.00 51.52 N ATOM 2 CA GLY A 1 2.437 9.234 -2.306 1.00 12.50 C ATOM 3 C GLY A 1 1.364 9.238 -1.235 1.00 63.35 C ATOM 4 O GLY A 1 1.665 9.336 -0.047 1.00 64.52 O ATOM 0 H1 GLY A 1 4.319 10.014 -2.095 1.00 51.52 H new ATOM 0 H2 GLY A 1 3.723 9.232 -0.711 1.00 51.52 H new ATOM 0 H3 GLY A 1 4.250 8.318 -2.042 1.00 51.52 H new ATOM 0 HA2 GLY A 1 2.329 10.123 -2.927 1.00 12.50 H new ATOM 0 HA3 GLY A 1 2.293 8.371 -2.957 1.00 12.50 H new ATOM 10 N ASN A 2 0.108 9.134 -1.658 1.00 25.02 N ATOM 11 CA ASN A 2 -1.014 9.130 -0.726 1.00 51.53 C ATOM 12 C ASN A 2 -1.033 7.845 0.097 1.00 55.31 C ATOM 13 O ASN A 2 -1.397 7.854 1.274 1.00 12.40 O ATOM 14 CB ASN A 2 -2.334 9.282 -1.484 1.00 21.21 C ATOM 15 CG ASN A 2 -2.516 8.217 -2.549 1.00 20.44 C ATOM 16 OD1 ASN A 2 -3.038 7.135 -2.278 1.00 33.41 O ATOM 17 ND2 ASN A 2 -2.084 8.519 -3.767 1.00 71.44 N ATOM 0 H ASN A 2 -0.158 9.051 -2.639 1.00 25.02 H new ATOM 0 HA ASN A 2 -0.893 9.974 -0.047 1.00 51.53 H new ATOM 0 HB2 ASN A 2 -3.163 9.231 -0.778 1.00 21.21 H new ATOM 0 HB3 ASN A 2 -2.371 10.267 -1.949 1.00 21.21 H new ATOM 0 HD21 ASN A 2 -2.178 7.842 -4.524 1.00 71.44 H new ATOM 0 HD22 ASN A 2 -1.658 9.428 -3.946 1.00 71.44 H new ATOM 24 N HIS A 3 -0.637 6.741 -0.529 1.00 75.04 N ATOM 25 CA HIS A 3 -0.607 5.448 0.145 1.00 72.54 C ATOM 26 C HIS A 3 0.039 4.389 -0.742 1.00 54.51 C ATOM 27 O HIS A 3 -0.551 3.947 -1.728 1.00 14.53 O ATOM 28 CB HIS A 3 -2.020 5.015 0.527 1.00 61.31 C ATOM 29 CG HIS A 3 -2.077 4.111 1.728 1.00 50.32 C ATOM 30 ND1 HIS A 3 -3.107 4.167 2.652 1.00 4.13 N ATOM 31 CD2 HIS A 3 -1.213 3.136 2.129 1.00 65.25 C ATOM 32 CE1 HIS A 3 -2.855 3.248 3.573 1.00 34.22 C ATOM 33 NE2 HIS A 3 -1.719 2.600 3.298 1.00 61.52 N ATOM 0 H HIS A 3 -0.332 6.716 -1.502 1.00 75.04 H new ATOM 0 HA HIS A 3 -0.010 5.553 1.051 1.00 72.54 H new ATOM 0 HB2 HIS A 3 -2.621 5.903 0.724 1.00 61.31 H new ATOM 0 HB3 HIS A 3 -2.475 4.504 -0.322 1.00 61.31 H new ATOM 0 HD2 HIS A 3 -0.304 2.838 1.628 1.00 65.25 H new ATOM 0 HE1 HIS A 3 -3.482 3.050 4.429 1.00 34.22 H new ATOM 0 HE2 HIS A 3 -1.303 1.849 3.849 1.00 61.52 H new ATOM 41 N TRP A 4 1.254 3.985 -0.385 1.00 40.10 N ATOM 42 CA TRP A 4 1.980 2.977 -1.148 1.00 72.31 C ATOM 43 C TRP A 4 1.931 1.624 -0.448 1.00 34.23 C ATOM 44 O TRP A 4 1.979 0.578 -1.095 1.00 21.41 O ATOM 45 CB TRP A 4 3.433 3.410 -1.350 1.00 32.42 C ATOM 46 CG TRP A 4 4.251 2.408 -2.107 1.00 73.54 C ATOM 47 CD1 TRP A 4 4.568 2.444 -3.436 1.00 5.12 C ATOM 48 CD2 TRP A 4 4.854 1.222 -1.582 1.00 12.43 C ATOM 49 NE1 TRP A 4 5.332 1.352 -3.767 1.00 34.03 N ATOM 50 CE2 TRP A 4 5.522 0.587 -2.648 1.00 11.23 C ATOM 51 CE3 TRP A 4 4.896 0.634 -0.315 1.00 21.04 C ATOM 52 CZ2 TRP A 4 6.222 -0.606 -2.482 1.00 72.04 C ATOM 53 CZ3 TRP A 4 5.591 -0.550 -0.153 1.00 13.34 C ATOM 54 CH2 TRP A 4 6.247 -1.159 -1.231 1.00 5.30 C ATOM 0 H TRP A 4 1.756 4.341 0.428 1.00 40.10 H new ATOM 0 HA TRP A 4 1.500 2.878 -2.121 1.00 72.31 H new ATOM 0 HB2 TRP A 4 3.451 4.360 -1.883 1.00 32.42 H new ATOM 0 HB3 TRP A 4 3.892 3.582 -0.377 1.00 32.42 H new ATOM 0 HD1 TRP A 4 4.262 3.218 -4.125 1.00 5.12 H new ATOM 0 HE1 TRP A 4 5.698 1.145 -4.696 1.00 34.03 H new ATOM 0 HE3 TRP A 4 4.395 1.096 0.522 1.00 21.04 H new ATOM 0 HZ2 TRP A 4 6.727 -1.078 -3.312 1.00 72.04 H new ATOM 0 HZ3 TRP A 4 5.629 -1.014 0.822 1.00 13.34 H new ATOM 0 HH2 TRP A 4 6.783 -2.083 -1.071 1.00 5.30 H new ATOM 65 N ALA A 5 1.838 1.652 0.878 1.00 15.20 N ATOM 66 CA ALA A 5 1.781 0.426 1.665 1.00 62.31 C ATOM 67 C ALA A 5 0.614 -0.452 1.229 1.00 2.53 C ATOM 68 O ALA A 5 0.650 -1.673 1.386 1.00 32.32 O ATOM 69 CB ALA A 5 1.673 0.756 3.147 1.00 53.23 C ATOM 0 H ALA A 5 1.801 2.510 1.429 1.00 15.20 H new ATOM 0 HA ALA A 5 2.703 -0.130 1.494 1.00 62.31 H new ATOM 0 HB1 ALA A 5 1.631 -0.168 3.723 1.00 53.23 H new ATOM 0 HB2 ALA A 5 2.543 1.337 3.455 1.00 53.23 H new ATOM 0 HB3 ALA A 5 0.768 1.336 3.326 1.00 53.23 H new ATOM 75 N VAL A 6 -0.423 0.176 0.683 1.00 22.43 N ATOM 76 CA VAL A 6 -1.603 -0.550 0.224 1.00 31.44 C ATOM 77 C VAL A 6 -1.251 -1.506 -0.908 1.00 41.50 C ATOM 78 O VAL A 6 -1.911 -2.528 -1.099 1.00 63.12 O ATOM 79 CB VAL A 6 -2.702 0.414 -0.253 1.00 0.22 C ATOM 80 CG1 VAL A 6 -2.193 1.285 -1.393 1.00 21.21 C ATOM 81 CG2 VAL A 6 -3.942 -0.359 -0.677 1.00 73.13 C ATOM 0 H VAL A 6 -0.470 1.186 0.548 1.00 22.43 H new ATOM 0 HA VAL A 6 -1.977 -1.121 1.074 1.00 31.44 H new ATOM 0 HB VAL A 6 -2.973 1.066 0.578 1.00 0.22 H new ATOM 0 HG11 VAL A 6 -2.985 1.960 -1.717 1.00 21.21 H new ATOM 0 HG12 VAL A 6 -1.337 1.867 -1.052 1.00 21.21 H new ATOM 0 HG13 VAL A 6 -1.892 0.652 -2.228 1.00 21.21 H new ATOM 0 HG21 VAL A 6 -4.709 0.339 -1.012 1.00 73.13 H new ATOM 0 HG22 VAL A 6 -3.687 -1.036 -1.492 1.00 73.13 H new ATOM 0 HG23 VAL A 6 -4.319 -0.934 0.169 1.00 73.13 H new ATOM 91 N GLY A 7 -0.208 -1.170 -1.660 1.00 31.42 N ATOM 92 CA GLY A 7 0.213 -2.010 -2.766 1.00 25.31 C ATOM 93 C GLY A 7 1.275 -3.013 -2.361 1.00 64.11 C ATOM 94 O GLY A 7 1.998 -3.539 -3.208 1.00 62.32 O ATOM 0 H GLY A 7 0.354 -0.330 -1.523 1.00 31.42 H new ATOM 0 HA2 GLY A 7 -0.651 -2.542 -3.164 1.00 25.31 H new ATOM 0 HA3 GLY A 7 0.598 -1.382 -3.569 1.00 25.31 H new ATOM 98 N HIS A 8 1.371 -3.279 -1.062 1.00 22.02 N ATOM 99 CA HIS A 8 2.353 -4.226 -0.546 1.00 21.31 C ATOM 100 C HIS A 8 1.667 -5.388 0.166 1.00 24.53 C ATOM 101 O HIS A 8 2.114 -6.532 0.085 1.00 74.21 O ATOM 102 CB HIS A 8 3.315 -3.523 0.413 1.00 22.35 C ATOM 103 CG HIS A 8 4.380 -4.430 0.967 1.00 62.25 C ATOM 104 ND1 HIS A 8 5.468 -4.843 0.216 1.00 60.00 N ATOM 105 CD2 HIS A 8 4.495 -4.988 2.205 1.00 71.51 C ATOM 106 CE1 HIS A 8 6.204 -5.624 0.993 1.00 20.33 C ATOM 107 NE2 HIS A 8 5.655 -5.741 2.205 1.00 44.44 N ATOM 0 H HIS A 8 0.781 -2.852 -0.348 1.00 22.02 H new ATOM 0 HA HIS A 8 2.917 -4.622 -1.390 1.00 21.31 H new ATOM 0 HB2 HIS A 8 3.791 -2.692 -0.107 1.00 22.35 H new ATOM 0 HB3 HIS A 8 2.745 -3.098 1.239 1.00 22.35 H new ATOM 0 HD2 HIS A 8 3.809 -4.865 3.030 1.00 71.51 H new ATOM 0 HE1 HIS A 8 7.123 -6.101 0.688 1.00 20.33 H new ATOM 0 HE2 HIS A 8 6.023 -6.285 2.986 1.00 44.44 H new ATOM 115 N LEU A 9 0.578 -5.086 0.866 1.00 73.30 N ATOM 116 CA LEU A 9 -0.170 -6.105 1.594 1.00 5.10 C ATOM 117 C LEU A 9 -1.302 -6.663 0.739 1.00 52.02 C ATOM 118 O LEU A 9 -1.295 -7.838 0.372 1.00 71.11 O ATOM 119 CB LEU A 9 -0.734 -5.522 2.891 1.00 44.45 C ATOM 120 CG LEU A 9 0.244 -4.720 3.749 1.00 14.31 C ATOM 121 CD1 LEU A 9 -0.500 -3.939 4.821 1.00 41.32 C ATOM 122 CD2 LEU A 9 1.279 -5.641 4.379 1.00 71.42 C ATOM 0 H LEU A 9 0.194 -4.144 0.944 1.00 73.30 H new ATOM 0 HA LEU A 9 0.513 -6.919 1.836 1.00 5.10 H new ATOM 0 HB2 LEU A 9 -1.577 -4.879 2.640 1.00 44.45 H new ATOM 0 HB3 LEU A 9 -1.127 -6.341 3.493 1.00 44.45 H new ATOM 0 HG LEU A 9 0.762 -4.009 3.106 1.00 14.31 H new ATOM 0 HD11 LEU A 9 0.214 -3.375 5.421 1.00 41.32 H new ATOM 0 HD12 LEU A 9 -1.201 -3.251 4.349 1.00 41.32 H new ATOM 0 HD13 LEU A 9 -1.046 -4.631 5.462 1.00 41.32 H new ATOM 0 HD21 LEU A 9 1.967 -5.053 4.986 1.00 71.42 H new ATOM 0 HD22 LEU A 9 0.777 -6.376 5.008 1.00 71.42 H new ATOM 0 HD23 LEU A 9 1.835 -6.154 3.594 1.00 71.42 H new ATOM 134 N MET A 10 -2.273 -5.813 0.423 1.00 63.34 N ATOM 135 CA MET A 10 -3.411 -6.221 -0.393 1.00 53.32 C ATOM 136 C MET A 10 -3.810 -5.114 -1.363 1.00 42.35 C ATOM 137 O MET A 10 -4.241 -4.037 -0.949 1.00 61.42 O ATOM 138 CB MET A 10 -4.600 -6.587 0.498 1.00 23.01 C ATOM 139 CG MET A 10 -4.920 -5.533 1.546 1.00 4.31 C ATOM 140 SD MET A 10 -6.156 -6.090 2.736 1.00 14.11 S ATOM 141 CE MET A 10 -5.116 -6.893 3.954 1.00 74.23 C ATOM 0 H MET A 10 -2.295 -4.837 0.719 1.00 63.34 H new ATOM 0 HA MET A 10 -3.116 -7.097 -0.971 1.00 53.32 H new ATOM 0 HB2 MET A 10 -5.478 -6.744 -0.128 1.00 23.01 H new ATOM 0 HB3 MET A 10 -4.392 -7.533 0.998 1.00 23.01 H new ATOM 0 HG2 MET A 10 -4.006 -5.264 2.076 1.00 4.31 H new ATOM 0 HG3 MET A 10 -5.279 -4.631 1.051 1.00 4.31 H new ATOM 0 HE1 MET A 10 -5.737 -7.290 4.757 1.00 74.23 H new ATOM 0 HE2 MET A 10 -4.567 -7.708 3.483 1.00 74.23 H new ATOM 0 HE3 MET A 10 -4.411 -6.170 4.364 1.00 74.23 H new TER 151 MET A 10