USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 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 2 ASN : amide:sc= -0.0907 X(o=-0.091,f=-0.0025) USER MOD Single : A 3 HIS : no HD1:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0907 X(o=-0.091,f=0) USER MOD Single : A 10 MET CE :methyl 173:sc= 0 (180deg=-0.0162) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.044 8.560 3.182 1.00 63.24 N ATOM 11 CA ASN A 2 -0.903 7.238 3.781 1.00 61.22 C ATOM 12 C ASN A 2 0.180 6.431 3.070 1.00 63.41 C ATOM 13 O ASN A 2 0.801 6.907 2.120 1.00 2.13 O ATOM 14 CB ASN A 2 -2.234 6.485 3.726 1.00 2.11 C ATOM 15 CG ASN A 2 -3.093 6.741 4.949 1.00 23.42 C ATOM 16 OD1 ASN A 2 -4.212 7.244 4.841 1.00 51.12 O ATOM 17 ND2 ASN A 2 -2.574 6.395 6.121 1.00 41.24 N ATOM 0 HA ASN A 2 -0.610 7.368 4.823 1.00 61.22 H new ATOM 0 HB2 ASN A 2 -2.781 6.784 2.832 1.00 2.11 H new ATOM 0 HB3 ASN A 2 -2.040 5.416 3.638 1.00 2.11 H new ATOM 0 HD21 ASN A 2 -3.107 6.543 6.978 1.00 41.24 H new ATOM 0 HD22 ASN A 2 -1.643 5.981 6.164 1.00 41.24 H new ATOM 24 N HIS A 3 0.400 5.206 3.538 1.00 72.11 N ATOM 25 CA HIS A 3 1.407 4.333 2.946 1.00 75.51 C ATOM 26 C HIS A 3 0.857 3.629 1.708 1.00 4.31 C ATOM 27 O HIS A 3 -0.224 3.963 1.223 1.00 63.30 O ATOM 28 CB HIS A 3 1.878 3.294 3.966 1.00 5.32 C ATOM 29 CG HIS A 3 3.375 3.193 4.073 1.00 54.51 C ATOM 30 ND1 HIS A 3 4.130 4.088 4.814 1.00 33.42 N ATOM 31 CD2 HIS A 3 4.230 2.288 3.519 1.00 2.50 C ATOM 32 CE1 HIS A 3 5.397 3.717 4.697 1.00 71.33 C ATOM 33 NE2 HIS A 3 5.507 2.636 3.925 1.00 14.31 N ATOM 0 H HIS A 3 -0.105 4.796 4.324 1.00 72.11 H new ATOM 0 HA HIS A 3 2.254 4.950 2.648 1.00 75.51 H new ATOM 0 HB2 HIS A 3 1.468 3.545 4.944 1.00 5.32 H new ATOM 0 HB3 HIS A 3 1.475 2.319 3.692 1.00 5.32 H new ATOM 0 HD2 HIS A 3 3.962 1.457 2.884 1.00 2.50 H new ATOM 0 HE1 HIS A 3 6.229 4.223 5.165 1.00 71.33 H new ATOM 0 HE2 HIS A 3 6.372 2.154 3.679 1.00 14.31 H new ATOM 41 N TRP A 4 1.609 2.659 1.202 1.00 72.32 N ATOM 42 CA TRP A 4 1.197 1.911 0.020 1.00 30.32 C ATOM 43 C TRP A 4 0.845 0.472 0.381 1.00 41.15 C ATOM 44 O TRP A 4 -0.179 -0.054 -0.052 1.00 42.10 O ATOM 45 CB TRP A 4 2.306 1.928 -1.033 1.00 2.43 C ATOM 46 CG TRP A 4 3.638 1.494 -0.501 1.00 70.41 C ATOM 47 CD1 TRP A 4 4.561 2.275 0.134 1.00 21.30 C ATOM 48 CD2 TRP A 4 4.195 0.177 -0.558 1.00 25.44 C ATOM 49 NE1 TRP A 4 5.659 1.522 0.475 1.00 70.31 N ATOM 50 CE2 TRP A 4 5.459 0.232 0.062 1.00 71.20 C ATOM 51 CE3 TRP A 4 3.749 -1.044 -1.072 1.00 53.14 C ATOM 52 CZ2 TRP A 4 6.279 -0.888 0.180 1.00 54.21 C ATOM 53 CZ3 TRP A 4 4.565 -2.154 -0.954 1.00 51.04 C ATOM 54 CH2 TRP A 4 5.818 -2.069 -0.332 1.00 34.50 C ATOM 0 H TRP A 4 2.507 2.372 1.591 1.00 72.32 H new ATOM 0 HA TRP A 4 0.309 2.391 -0.390 1.00 30.32 H new ATOM 0 HB2 TRP A 4 2.023 1.276 -1.859 1.00 2.43 H new ATOM 0 HB3 TRP A 4 2.396 2.936 -1.439 1.00 2.43 H new ATOM 0 HD1 TRP A 4 4.445 3.329 0.338 1.00 21.30 H new ATOM 0 HE1 TRP A 4 6.488 1.868 0.957 1.00 70.31 H new ATOM 0 HE3 TRP A 4 2.785 -1.119 -1.553 1.00 53.14 H new ATOM 0 HZ2 TRP A 4 7.245 -0.826 0.659 1.00 54.21 H new ATOM 0 HZ3 TRP A 4 4.231 -3.103 -1.348 1.00 51.04 H new ATOM 0 HH2 TRP A 4 6.432 -2.954 -0.256 1.00 34.50 H new ATOM 65 N ALA A 5 1.702 -0.159 1.178 1.00 22.21 N ATOM 66 CA ALA A 5 1.479 -1.537 1.600 1.00 73.03 C ATOM 67 C ALA A 5 0.093 -1.707 2.213 1.00 12.10 C ATOM 68 O ALA A 5 -0.494 -2.787 2.154 1.00 25.13 O ATOM 69 CB ALA A 5 2.553 -1.965 2.590 1.00 35.13 C ATOM 0 H ALA A 5 2.556 0.262 1.544 1.00 22.21 H new ATOM 0 HA ALA A 5 1.537 -2.175 0.718 1.00 73.03 H new ATOM 0 HB1 ALA A 5 2.375 -2.996 2.897 1.00 35.13 H new ATOM 0 HB2 ALA A 5 3.533 -1.891 2.118 1.00 35.13 H new ATOM 0 HB3 ALA A 5 2.521 -1.315 3.465 1.00 35.13 H new ATOM 75 N VAL A 6 -0.424 -0.633 2.801 1.00 44.11 N ATOM 76 CA VAL A 6 -1.743 -0.663 3.426 1.00 34.10 C ATOM 77 C VAL A 6 -2.789 -1.218 2.468 1.00 32.35 C ATOM 78 O VAL A 6 -3.772 -1.827 2.891 1.00 34.24 O ATOM 79 CB VAL A 6 -2.174 0.739 3.888 1.00 3.53 C ATOM 80 CG1 VAL A 6 -1.222 1.271 4.948 1.00 10.03 C ATOM 81 CG2 VAL A 6 -2.252 1.691 2.704 1.00 32.43 C ATOM 0 H VAL A 6 0.049 0.269 2.858 1.00 44.11 H new ATOM 0 HA VAL A 6 -1.670 -1.316 4.296 1.00 34.10 H new ATOM 0 HB VAL A 6 -3.167 0.665 4.331 1.00 3.53 H new ATOM 0 HG11 VAL A 6 -1.545 2.264 5.261 1.00 10.03 H new ATOM 0 HG12 VAL A 6 -1.223 0.601 5.808 1.00 10.03 H new ATOM 0 HG13 VAL A 6 -0.215 1.330 4.536 1.00 10.03 H new ATOM 0 HG21 VAL A 6 -2.558 2.678 3.050 1.00 32.43 H new ATOM 0 HG22 VAL A 6 -1.274 1.761 2.228 1.00 32.43 H new ATOM 0 HG23 VAL A 6 -2.980 1.317 1.984 1.00 32.43 H new ATOM 91 N GLY A 7 -2.575 -1.003 1.173 1.00 21.30 N ATOM 92 CA GLY A 7 -3.510 -1.488 0.176 1.00 53.20 C ATOM 93 C GLY A 7 -2.861 -2.431 -0.817 1.00 74.31 C ATOM 94 O GLY A 7 -3.509 -3.341 -1.336 1.00 33.23 O ATOM 0 H GLY A 7 -1.770 -0.501 0.797 1.00 21.30 H new ATOM 0 HA2 GLY A 7 -4.334 -2.000 0.673 1.00 53.20 H new ATOM 0 HA3 GLY A 7 -3.938 -0.640 -0.359 1.00 53.20 H new ATOM 98 N HIS A 8 -1.577 -2.216 -1.084 1.00 51.44 N ATOM 99 CA HIS A 8 -0.839 -3.054 -2.022 1.00 53.03 C ATOM 100 C HIS A 8 -0.464 -4.387 -1.381 1.00 11.20 C ATOM 101 O HIS A 8 -0.171 -5.362 -2.076 1.00 2.12 O ATOM 102 CB HIS A 8 0.419 -2.332 -2.502 1.00 52.04 C ATOM 103 CG HIS A 8 0.424 -2.031 -3.976 1.00 61.53 C ATOM 104 ND1 HIS A 8 1.542 -2.221 -4.770 1.00 51.54 N ATOM 105 CD2 HIS A 8 -0.574 -1.554 -4.772 1.00 3.21 C ATOM 106 CE1 HIS A 8 1.211 -1.864 -6.002 1.00 71.03 C ATOM 107 NE2 HIS A 8 -0.058 -1.454 -6.052 1.00 1.42 N ATOM 0 H HIS A 8 -1.026 -1.468 -0.664 1.00 51.44 H new ATOM 0 HA HIS A 8 -1.483 -3.253 -2.879 1.00 53.03 H new ATOM 0 HB2 HIS A 8 0.523 -1.398 -1.950 1.00 52.04 H new ATOM 0 HB3 HIS A 8 1.290 -2.942 -2.263 1.00 52.04 H new ATOM 0 HD2 HIS A 8 -1.577 -1.302 -4.462 1.00 3.21 H new ATOM 0 HE1 HIS A 8 1.878 -1.900 -6.851 1.00 71.03 H new ATOM 0 HE2 HIS A 8 -0.555 -1.127 -6.880 1.00 1.42 H new ATOM 115 N LEU A 9 -0.474 -4.423 -0.054 1.00 3.41 N ATOM 116 CA LEU A 9 -0.135 -5.637 0.682 1.00 1.40 C ATOM 117 C LEU A 9 -1.284 -6.063 1.589 1.00 43.34 C ATOM 118 O LEU A 9 -1.952 -7.063 1.333 1.00 74.15 O ATOM 119 CB LEU A 9 1.131 -5.416 1.512 1.00 52.02 C ATOM 120 CG LEU A 9 2.457 -5.638 0.785 1.00 52.04 C ATOM 121 CD1 LEU A 9 3.629 -5.336 1.706 1.00 42.41 C ATOM 122 CD2 LEU A 9 2.545 -7.063 0.259 1.00 74.13 C ATOM 0 H LEU A 9 -0.713 -3.626 0.536 1.00 3.41 H new ATOM 0 HA LEU A 9 0.046 -6.432 -0.041 1.00 1.40 H new ATOM 0 HB2 LEU A 9 1.116 -4.396 1.896 1.00 52.02 H new ATOM 0 HB3 LEU A 9 1.097 -6.082 2.375 1.00 52.02 H new ATOM 0 HG LEU A 9 2.502 -4.955 -0.063 1.00 52.04 H new ATOM 0 HD11 LEU A 9 4.564 -5.500 1.171 1.00 42.41 H new ATOM 0 HD12 LEU A 9 3.576 -4.298 2.034 1.00 42.41 H new ATOM 0 HD13 LEU A 9 3.588 -5.994 2.574 1.00 42.41 H new ATOM 0 HD21 LEU A 9 3.496 -7.203 -0.256 1.00 74.13 H new ATOM 0 HD22 LEU A 9 2.477 -7.763 1.092 1.00 74.13 H new ATOM 0 HD23 LEU A 9 1.726 -7.245 -0.436 1.00 74.13 H new ATOM 134 N MET A 10 -1.509 -5.294 2.651 1.00 33.12 N ATOM 135 CA MET A 10 -2.580 -5.591 3.594 1.00 23.41 C ATOM 136 C MET A 10 -3.708 -4.571 3.475 1.00 41.23 C ATOM 137 O MET A 10 -4.884 -4.932 3.425 1.00 32.13 O ATOM 138 CB MET A 10 -2.039 -5.605 5.025 1.00 60.34 C ATOM 139 CG MET A 10 -1.406 -4.289 5.449 1.00 33.12 C ATOM 140 SD MET A 10 0.381 -4.269 5.211 1.00 14.34 S ATOM 141 CE MET A 10 0.798 -2.676 5.912 1.00 45.43 C ATOM 0 H MET A 10 -0.964 -4.462 2.879 1.00 33.12 H new ATOM 0 HA MET A 10 -2.978 -6.577 3.354 1.00 23.41 H new ATOM 0 HB2 MET A 10 -2.852 -5.845 5.710 1.00 60.34 H new ATOM 0 HB3 MET A 10 -1.300 -6.401 5.117 1.00 60.34 H new ATOM 0 HG2 MET A 10 -1.854 -3.475 4.879 1.00 33.12 H new ATOM 0 HG3 MET A 10 -1.631 -4.104 6.499 1.00 33.12 H new ATOM 0 HE1 MET A 10 1.882 -2.569 5.953 1.00 45.43 H new ATOM 0 HE2 MET A 10 0.378 -1.884 5.292 1.00 45.43 H new ATOM 0 HE3 MET A 10 0.388 -2.603 6.919 1.00 45.43 H new