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= -0.0772 X(o=-0.077,f=0) 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= -0.132 X(o=-0.13,f=0) USER MOD Single : A 10 MET CE :methyl 161:sc= 0 (180deg=-0.0396) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.040 8.560 3.195 1.00 52.32 N ATOM 11 CA ASN A 2 -0.899 7.236 3.791 1.00 61.11 C ATOM 12 C ASN A 2 0.184 6.431 3.078 1.00 72.13 C ATOM 13 O ASN A 2 0.807 6.911 2.130 1.00 44.44 O ATOM 14 CB ASN A 2 -2.230 6.484 3.734 1.00 63.14 C ATOM 15 CG ASN A 2 -3.081 6.720 4.968 1.00 55.33 C ATOM 16 OD1 ASN A 2 -4.189 7.246 4.878 1.00 24.03 O ATOM 17 ND2 ASN A 2 -2.562 6.331 6.127 1.00 53.32 N ATOM 0 HA ASN A 2 -0.606 7.363 4.833 1.00 61.11 H new ATOM 0 HB2 ASN A 2 -2.784 6.797 2.849 1.00 63.14 H new ATOM 0 HB3 ASN A 2 -2.037 5.417 3.628 1.00 63.14 H new ATOM 0 HD21 ASN A 2 -3.087 6.464 6.991 1.00 53.32 H new ATOM 0 HD22 ASN A 2 -1.638 5.899 6.153 1.00 53.32 H new ATOM 24 N HIS A 3 0.402 5.204 3.540 1.00 63.25 N ATOM 25 CA HIS A 3 1.409 4.331 2.946 1.00 4.44 C ATOM 26 C HIS A 3 0.857 3.630 1.709 1.00 73.34 C ATOM 27 O HIS A 3 -0.225 3.961 1.227 1.00 22.53 O ATOM 28 CB HIS A 3 1.883 3.293 3.965 1.00 4.53 C ATOM 29 CG HIS A 3 3.379 3.200 4.076 1.00 52.34 C ATOM 30 ND1 HIS A 3 4.126 4.087 4.833 1.00 23.23 N ATOM 31 CD2 HIS A 3 4.242 2.309 3.511 1.00 54.14 C ATOM 32 CE1 HIS A 3 5.396 3.727 4.716 1.00 30.11 C ATOM 33 NE2 HIS A 3 5.515 2.657 3.926 1.00 55.24 N ATOM 0 H HIS A 3 -0.105 4.792 4.323 1.00 63.25 H new ATOM 0 HA HIS A 3 2.257 4.947 2.647 1.00 4.44 H new ATOM 0 HB2 HIS A 3 1.469 3.540 4.943 1.00 4.53 H new ATOM 0 HB3 HIS A 3 1.486 2.316 3.688 1.00 4.53 H new ATOM 0 HD2 HIS A 3 3.981 1.486 2.862 1.00 54.14 H new ATOM 0 HE1 HIS A 3 6.223 4.231 5.195 1.00 30.11 H new ATOM 0 HE2 HIS A 3 6.383 2.184 3.675 1.00 55.24 H new ATOM 41 N TRP A 4 1.609 2.660 1.201 1.00 23.21 N ATOM 42 CA TRP A 4 1.195 1.911 0.019 1.00 44.15 C ATOM 43 C TRP A 4 0.844 0.473 0.381 1.00 54.44 C ATOM 44 O TRP A 4 -0.181 -0.053 -0.052 1.00 41.03 O ATOM 45 CB TRP A 4 2.304 1.929 -1.034 1.00 11.45 C ATOM 46 CG TRP A 4 3.635 1.493 -0.505 1.00 12.30 C ATOM 47 CD1 TRP A 4 4.560 2.273 0.129 1.00 13.02 C ATOM 48 CD2 TRP A 4 4.191 0.175 -0.562 1.00 63.14 C ATOM 49 NE1 TRP A 4 5.658 1.519 0.469 1.00 11.51 N ATOM 50 CE2 TRP A 4 5.456 0.229 0.056 1.00 51.22 C ATOM 51 CE3 TRP A 4 3.744 -1.045 -1.075 1.00 3.14 C ATOM 52 CZ2 TRP A 4 6.275 -0.892 0.172 1.00 4.41 C ATOM 53 CZ3 TRP A 4 4.557 -2.155 -0.959 1.00 63.13 C ATOM 54 CH2 TRP A 4 5.811 -2.073 -0.339 1.00 43.52 C ATOM 0 H TRP A 4 2.508 2.374 1.588 1.00 23.21 H new ATOM 0 HA TRP A 4 0.306 2.389 -0.391 1.00 44.15 H new ATOM 0 HB2 TRP A 4 2.020 1.279 -1.861 1.00 11.45 H new ATOM 0 HB3 TRP A 4 2.395 2.937 -1.438 1.00 11.45 H new ATOM 0 HD1 TRP A 4 4.445 3.327 0.333 1.00 13.02 H new ATOM 0 HE1 TRP A 4 6.488 1.864 0.951 1.00 11.51 H new ATOM 0 HE3 TRP A 4 2.779 -1.119 -1.554 1.00 3.14 H new ATOM 0 HZ2 TRP A 4 7.242 -0.831 0.649 1.00 4.41 H new ATOM 0 HZ3 TRP A 4 4.221 -3.103 -1.353 1.00 63.13 H new ATOM 0 HH2 TRP A 4 6.423 -2.960 -0.263 1.00 43.52 H new ATOM 65 N ALA A 5 1.701 -0.159 1.177 1.00 41.20 N ATOM 66 CA ALA A 5 1.479 -1.536 1.599 1.00 34.12 C ATOM 67 C ALA A 5 0.093 -1.706 2.212 1.00 42.45 C ATOM 68 O ALA A 5 -0.494 -2.787 2.154 1.00 1.02 O ATOM 69 CB ALA A 5 2.552 -1.965 2.589 1.00 55.12 C ATOM 0 H ALA A 5 2.556 0.261 1.542 1.00 41.20 H new ATOM 0 HA ALA A 5 1.538 -2.174 0.717 1.00 34.12 H new ATOM 0 HB1 ALA A 5 2.373 -2.996 2.895 1.00 55.12 H new ATOM 0 HB2 ALA A 5 3.532 -1.891 2.118 1.00 55.12 H new ATOM 0 HB3 ALA A 5 2.520 -1.316 3.464 1.00 55.12 H new ATOM 75 N VAL A 6 -0.424 -0.632 2.801 1.00 60.51 N ATOM 76 CA VAL A 6 -1.743 -0.662 3.425 1.00 20.13 C ATOM 77 C VAL A 6 -2.790 -1.217 2.468 1.00 60.32 C ATOM 78 O VAL A 6 -3.773 -1.826 2.891 1.00 50.32 O ATOM 79 CB VAL A 6 -2.175 0.739 3.889 1.00 12.33 C ATOM 80 CG1 VAL A 6 -1.223 1.271 4.949 1.00 13.32 C ATOM 81 CG2 VAL A 6 -2.253 1.692 2.704 1.00 54.21 C ATOM 0 H VAL A 6 0.050 0.269 2.859 1.00 60.51 H new ATOM 0 HA VAL A 6 -1.669 -1.316 4.294 1.00 20.13 H new ATOM 0 HB VAL A 6 -3.168 0.664 4.333 1.00 12.33 H new ATOM 0 HG11 VAL A 6 -1.547 2.263 5.264 1.00 13.32 H new ATOM 0 HG12 VAL A 6 -1.223 0.600 5.808 1.00 13.32 H new ATOM 0 HG13 VAL A 6 -0.216 1.332 4.536 1.00 13.32 H new ATOM 0 HG21 VAL A 6 -2.560 2.679 3.050 1.00 54.21 H new ATOM 0 HG22 VAL A 6 -1.275 1.762 2.229 1.00 54.21 H new ATOM 0 HG23 VAL A 6 -2.980 1.318 1.983 1.00 54.21 H new ATOM 91 N GLY A 7 -2.575 -1.003 1.173 1.00 45.23 N ATOM 92 CA GLY A 7 -3.510 -1.488 0.175 1.00 10.03 C ATOM 93 C GLY A 7 -2.861 -2.431 -0.818 1.00 21.22 C ATOM 94 O GLY A 7 -3.510 -3.337 -1.340 1.00 32.54 O ATOM 0 H GLY A 7 -1.770 -0.502 0.798 1.00 45.23 H new ATOM 0 HA2 GLY A 7 -4.334 -2.000 0.672 1.00 10.03 H new ATOM 0 HA3 GLY A 7 -3.938 -0.640 -0.360 1.00 10.03 H new ATOM 98 N HIS A 8 -1.576 -2.217 -1.082 1.00 11.21 N ATOM 99 CA HIS A 8 -0.838 -3.055 -2.021 1.00 42.13 C ATOM 100 C HIS A 8 -0.462 -4.387 -1.380 1.00 32.11 C ATOM 101 O HIS A 8 -0.164 -5.360 -2.074 1.00 73.30 O ATOM 102 CB HIS A 8 0.419 -2.332 -2.500 1.00 14.51 C ATOM 103 CG HIS A 8 0.426 -2.037 -3.976 1.00 54.31 C ATOM 104 ND1 HIS A 8 1.544 -2.237 -4.769 1.00 51.43 N ATOM 105 CD2 HIS A 8 -0.569 -1.557 -4.774 1.00 21.04 C ATOM 106 CE1 HIS A 8 1.215 -1.883 -6.002 1.00 52.40 C ATOM 107 NE2 HIS A 8 -0.053 -1.465 -6.054 1.00 55.24 N ATOM 0 H HIS A 8 -1.024 -1.471 -0.659 1.00 11.21 H new ATOM 0 HA HIS A 8 -1.482 -3.254 -2.878 1.00 42.13 H new ATOM 0 HB2 HIS A 8 0.519 -1.395 -1.951 1.00 14.51 H new ATOM 0 HB3 HIS A 8 1.291 -2.939 -2.256 1.00 14.51 H new ATOM 0 HD2 HIS A 8 -1.571 -1.298 -4.465 1.00 21.04 H new ATOM 0 HE1 HIS A 8 1.881 -1.926 -6.851 1.00 52.40 H new ATOM 0 HE2 HIS A 8 -0.549 -1.139 -6.884 1.00 55.24 H new ATOM 115 N LEU A 9 -0.476 -4.425 -0.052 1.00 12.13 N ATOM 116 CA LEU A 9 -0.136 -5.638 0.683 1.00 20.50 C ATOM 117 C LEU A 9 -1.285 -6.064 1.592 1.00 14.32 C ATOM 118 O LEU A 9 -1.975 -7.045 1.316 1.00 4.33 O ATOM 119 CB LEU A 9 1.130 -5.417 1.512 1.00 20.22 C ATOM 120 CG LEU A 9 2.457 -5.638 0.783 1.00 21.23 C ATOM 121 CD1 LEU A 9 3.628 -5.335 1.704 1.00 64.20 C ATOM 122 CD2 LEU A 9 2.544 -7.062 0.257 1.00 74.41 C ATOM 0 H LEU A 9 -0.719 -3.629 0.538 1.00 12.13 H new ATOM 0 HA LEU A 9 0.045 -6.433 -0.040 1.00 20.50 H new ATOM 0 HB2 LEU A 9 1.115 -4.397 1.896 1.00 20.22 H new ATOM 0 HB3 LEU A 9 1.097 -6.083 2.374 1.00 20.22 H new ATOM 0 HG LEU A 9 2.503 -4.955 -0.065 1.00 21.23 H new ATOM 0 HD11 LEU A 9 4.563 -5.498 1.169 1.00 64.20 H new ATOM 0 HD12 LEU A 9 3.574 -4.297 2.032 1.00 64.20 H new ATOM 0 HD13 LEU A 9 3.588 -5.993 2.572 1.00 64.20 H new ATOM 0 HD21 LEU A 9 3.494 -7.202 -0.259 1.00 74.41 H new ATOM 0 HD22 LEU A 9 2.477 -7.762 1.090 1.00 74.41 H new ATOM 0 HD23 LEU A 9 1.724 -7.244 -0.438 1.00 74.41 H new ATOM 134 N MET A 10 -1.483 -5.319 2.674 1.00 22.33 N ATOM 135 CA MET A 10 -2.552 -5.619 3.622 1.00 51.42 C ATOM 136 C MET A 10 -3.807 -4.815 3.298 1.00 15.12 C ATOM 137 O MET A 10 -4.876 -5.381 3.070 1.00 3.34 O ATOM 138 CB MET A 10 -2.093 -5.318 5.051 1.00 14.15 C ATOM 139 CG MET A 10 -2.016 -3.833 5.364 1.00 34.02 C ATOM 140 SD MET A 10 -0.768 -3.450 6.607 1.00 22.40 S ATOM 141 CE MET A 10 0.730 -3.571 5.632 1.00 45.45 C ATOM 0 H MET A 10 -0.919 -4.505 2.917 1.00 22.33 H new ATOM 0 HA MET A 10 -2.791 -6.679 3.540 1.00 51.42 H new ATOM 0 HB2 MET A 10 -2.779 -5.794 5.752 1.00 14.15 H new ATOM 0 HB3 MET A 10 -1.112 -5.766 5.211 1.00 14.15 H new ATOM 0 HG2 MET A 10 -1.793 -3.284 4.449 1.00 34.02 H new ATOM 0 HG3 MET A 10 -2.989 -3.488 5.713 1.00 34.02 H new ATOM 0 HE1 MET A 10 1.539 -3.048 6.142 1.00 45.45 H new ATOM 0 HE2 MET A 10 0.999 -4.620 5.506 1.00 45.45 H new ATOM 0 HE3 MET A 10 0.565 -3.119 4.654 1.00 45.45 H new