USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 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= -0.0562 X(o=-0.056,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.115 X(o=-0.11,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0877 X(o=-0.088,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.070 8.545 3.145 1.00 43.23 N ATOM 11 CA ASN A 2 -0.915 7.233 3.762 1.00 42.04 C ATOM 12 C ASN A 2 0.166 6.422 3.052 1.00 23.01 C ATOM 13 O ASN A 2 0.773 6.887 2.088 1.00 2.30 O ATOM 14 CB ASN A 2 -2.242 6.473 3.733 1.00 74.25 C ATOM 15 CG ASN A 2 -3.083 6.729 4.968 1.00 33.51 C ATOM 16 OD1 ASN A 2 -4.188 7.263 4.880 1.00 31.24 O ATOM 17 ND2 ASN A 2 -2.561 6.349 6.129 1.00 71.02 N ATOM 0 HA ASN A 2 -0.611 7.380 4.799 1.00 42.04 H new ATOM 0 HB2 ASN A 2 -2.805 6.765 2.847 1.00 74.25 H new ATOM 0 HB3 ASN A 2 -2.044 5.405 3.647 1.00 74.25 H new ATOM 0 HD21 ASN A 2 -3.080 6.497 6.994 1.00 71.02 H new ATOM 0 HD22 ASN A 2 -1.641 5.910 6.155 1.00 71.02 H new ATOM 24 N HIS A 3 0.399 5.206 3.537 1.00 60.30 N ATOM 25 CA HIS A 3 1.405 4.329 2.948 1.00 11.34 C ATOM 26 C HIS A 3 0.856 3.627 1.709 1.00 24.50 C ATOM 27 O HIS A 3 -0.228 3.956 1.227 1.00 2.55 O ATOM 28 CB HIS A 3 1.872 3.292 3.970 1.00 61.33 C ATOM 29 CG HIS A 3 3.368 3.196 4.088 1.00 21.15 C ATOM 30 ND1 HIS A 3 4.113 4.089 4.840 1.00 1.40 N ATOM 31 CD2 HIS A 3 4.231 2.297 3.536 1.00 73.22 C ATOM 32 CE1 HIS A 3 5.383 3.724 4.732 1.00 20.02 C ATOM 33 NE2 HIS A 3 5.503 2.646 3.954 1.00 55.44 N ATOM 0 H HIS A 3 -0.094 4.806 4.335 1.00 60.30 H new ATOM 0 HA HIS A 3 2.255 4.943 2.650 1.00 11.34 H new ATOM 0 HB2 HIS A 3 1.454 3.541 4.945 1.00 61.33 H new ATOM 0 HB3 HIS A 3 1.474 2.316 3.693 1.00 61.33 H new ATOM 0 HD2 HIS A 3 3.971 1.469 2.894 1.00 73.22 H new ATOM 0 HE1 HIS A 3 6.209 4.231 5.209 1.00 20.02 H new ATOM 0 HE2 HIS A 3 6.371 2.168 3.712 1.00 55.44 H new ATOM 41 N TRP A 4 1.610 2.659 1.201 1.00 71.22 N ATOM 42 CA TRP A 4 1.198 1.911 0.019 1.00 74.25 C ATOM 43 C TRP A 4 0.846 0.472 0.381 1.00 54.54 C ATOM 44 O TRP A 4 -0.178 -0.054 -0.054 1.00 42.44 O ATOM 45 CB TRP A 4 2.309 1.929 -1.032 1.00 32.31 C ATOM 46 CG TRP A 4 3.639 1.494 -0.500 1.00 73.04 C ATOM 47 CD1 TRP A 4 4.563 2.274 0.136 1.00 14.14 C ATOM 48 CD2 TRP A 4 4.197 0.176 -0.557 1.00 13.23 C ATOM 49 NE1 TRP A 4 5.660 1.521 0.477 1.00 64.01 N ATOM 50 CE2 TRP A 4 5.461 0.231 0.064 1.00 25.41 C ATOM 51 CE3 TRP A 4 3.751 -1.044 -1.071 1.00 51.35 C ATOM 52 CZ2 TRP A 4 6.280 -0.888 0.182 1.00 33.34 C ATOM 53 CZ3 TRP A 4 4.566 -2.154 -0.953 1.00 65.20 C ATOM 54 CH2 TRP A 4 5.818 -2.071 -0.331 1.00 53.54 C ATOM 0 H TRP A 4 2.509 2.374 1.589 1.00 71.22 H new ATOM 0 HA TRP A 4 0.309 2.389 -0.393 1.00 74.25 H new ATOM 0 HB2 TRP A 4 2.027 1.278 -1.859 1.00 32.31 H new ATOM 0 HB3 TRP A 4 2.400 2.937 -1.436 1.00 32.31 H new ATOM 0 HD1 TRP A 4 4.448 3.328 0.341 1.00 14.14 H new ATOM 0 HE1 TRP A 4 6.489 1.867 0.960 1.00 64.01 H new ATOM 0 HE3 TRP A 4 2.787 -1.118 -1.552 1.00 51.35 H new ATOM 0 HZ2 TRP A 4 7.246 -0.826 0.661 1.00 33.34 H new ATOM 0 HZ3 TRP A 4 4.231 -3.102 -1.347 1.00 65.20 H new ATOM 0 HH2 TRP A 4 6.431 -2.957 -0.254 1.00 53.54 H new ATOM 65 N ALA A 5 1.701 -0.160 1.177 1.00 44.55 N ATOM 66 CA ALA A 5 1.479 -1.537 1.598 1.00 63.21 C ATOM 67 C ALA A 5 0.094 -1.706 2.212 1.00 10.03 C ATOM 68 O ALA A 5 -0.494 -2.787 2.154 1.00 44.33 O ATOM 69 CB ALA A 5 2.553 -1.966 2.588 1.00 21.45 C ATOM 0 H ALA A 5 2.555 0.260 1.544 1.00 44.55 H new ATOM 0 HA ALA A 5 1.538 -2.175 0.716 1.00 63.21 H new ATOM 0 HB1 ALA A 5 2.375 -2.997 2.894 1.00 21.45 H new ATOM 0 HB2 ALA A 5 3.533 -1.892 2.117 1.00 21.45 H new ATOM 0 HB3 ALA A 5 2.521 -1.317 3.463 1.00 21.45 H new ATOM 75 N VAL A 6 -0.423 -0.632 2.801 1.00 22.02 N ATOM 76 CA VAL A 6 -1.742 -0.661 3.425 1.00 23.35 C ATOM 77 C VAL A 6 -2.788 -1.217 2.467 1.00 24.22 C ATOM 78 O VAL A 6 -3.771 -1.826 2.891 1.00 30.14 O ATOM 79 CB VAL A 6 -2.174 0.740 3.888 1.00 54.20 C ATOM 80 CG1 VAL A 6 -1.222 1.272 4.948 1.00 23.20 C ATOM 81 CG2 VAL A 6 -2.251 1.693 2.703 1.00 72.34 C ATOM 0 H VAL A 6 0.051 0.269 2.859 1.00 22.02 H new ATOM 0 HA VAL A 6 -1.668 -1.313 4.295 1.00 23.35 H new ATOM 0 HB VAL A 6 -3.167 0.665 4.331 1.00 54.20 H new ATOM 0 HG11 VAL A 6 -1.545 2.264 5.262 1.00 23.20 H new ATOM 0 HG12 VAL A 6 -1.223 0.601 5.807 1.00 23.20 H new ATOM 0 HG13 VAL A 6 -0.215 1.332 4.535 1.00 23.20 H new ATOM 0 HG21 VAL A 6 -2.558 2.680 3.049 1.00 72.34 H new ATOM 0 HG22 VAL A 6 -1.272 1.763 2.228 1.00 72.34 H new ATOM 0 HG23 VAL A 6 -2.978 1.319 1.982 1.00 72.34 H new ATOM 91 N GLY A 7 -2.575 -1.002 1.174 1.00 13.20 N ATOM 92 CA GLY A 7 -3.510 -1.487 0.176 1.00 14.43 C ATOM 93 C GLY A 7 -2.862 -2.430 -0.818 1.00 42.25 C ATOM 94 O GLY A 7 -3.510 -3.337 -1.340 1.00 25.33 O ATOM 0 H GLY A 7 -1.770 -0.500 0.798 1.00 13.20 H new ATOM 0 HA2 GLY A 7 -4.334 -1.999 0.673 1.00 14.43 H new ATOM 0 HA3 GLY A 7 -3.938 -0.639 -0.359 1.00 14.43 H new ATOM 98 N HIS A 8 -1.576 -2.216 -1.082 1.00 34.31 N ATOM 99 CA HIS A 8 -0.839 -3.054 -2.020 1.00 14.22 C ATOM 100 C HIS A 8 -0.464 -4.387 -1.380 1.00 35.54 C ATOM 101 O HIS A 8 -0.172 -5.362 -2.075 1.00 13.03 O ATOM 102 CB HIS A 8 0.420 -2.333 -2.500 1.00 44.23 C ATOM 103 CG HIS A 8 0.427 -2.035 -3.974 1.00 71.23 C ATOM 104 ND1 HIS A 8 1.545 -2.233 -4.768 1.00 74.52 N ATOM 105 CD2 HIS A 8 -0.567 -1.554 -4.772 1.00 3.53 C ATOM 106 CE1 HIS A 8 1.217 -1.877 -6.000 1.00 13.33 C ATOM 107 NE2 HIS A 8 -0.051 -1.460 -6.052 1.00 45.33 N ATOM 0 H HIS A 8 -1.024 -1.470 -0.659 1.00 34.31 H new ATOM 0 HA HIS A 8 -1.484 -3.252 -2.876 1.00 14.22 H new ATOM 0 HB2 HIS A 8 0.523 -1.398 -1.950 1.00 44.23 H new ATOM 0 HB3 HIS A 8 1.291 -2.943 -2.258 1.00 44.23 H new ATOM 0 HD2 HIS A 8 -1.569 -1.295 -4.463 1.00 3.53 H new ATOM 0 HE1 HIS A 8 1.884 -1.918 -6.848 1.00 13.33 H new ATOM 0 HE2 HIS A 8 -0.547 -1.133 -6.881 1.00 45.33 H new ATOM 115 N LEU A 9 -0.474 -4.423 -0.052 1.00 74.31 N ATOM 116 CA LEU A 9 -0.135 -5.638 0.682 1.00 43.33 C ATOM 117 C LEU A 9 -1.284 -6.065 1.589 1.00 13.15 C ATOM 118 O LEU A 9 -1.953 -7.065 1.330 1.00 11.12 O ATOM 119 CB LEU A 9 1.130 -5.418 1.513 1.00 3.32 C ATOM 120 CG LEU A 9 2.458 -5.639 0.787 1.00 21.44 C ATOM 121 CD1 LEU A 9 3.627 -5.337 1.710 1.00 73.24 C ATOM 122 CD2 LEU A 9 2.545 -7.065 0.261 1.00 14.40 C ATOM 0 H LEU A 9 -0.713 -3.626 0.538 1.00 74.31 H new ATOM 0 HA LEU A 9 0.046 -6.432 -0.042 1.00 43.33 H new ATOM 0 HB2 LEU A 9 1.115 -4.398 1.898 1.00 3.32 H new ATOM 0 HB3 LEU A 9 1.095 -6.085 2.375 1.00 3.32 H new ATOM 0 HG LEU A 9 2.506 -4.956 -0.061 1.00 21.44 H new ATOM 0 HD11 LEU A 9 4.563 -5.500 1.176 1.00 73.24 H new ATOM 0 HD12 LEU A 9 3.572 -4.299 2.039 1.00 73.24 H new ATOM 0 HD13 LEU A 9 3.585 -5.995 2.578 1.00 73.24 H new ATOM 0 HD21 LEU A 9 3.496 -7.206 -0.253 1.00 14.40 H new ATOM 0 HD22 LEU A 9 2.475 -7.765 1.094 1.00 14.40 H new ATOM 0 HD23 LEU A 9 1.726 -7.247 -0.435 1.00 14.40 H new ATOM 134 N MET A 10 -1.510 -5.298 2.651 1.00 33.43 N ATOM 135 CA MET A 10 -2.582 -5.596 3.594 1.00 22.23 C ATOM 136 C MET A 10 -3.733 -4.608 3.439 1.00 55.31 C ATOM 137 O MET A 10 -4.804 -4.958 2.942 1.00 75.14 O ATOM 138 CB MET A 10 -2.052 -5.560 5.029 1.00 1.12 C ATOM 139 CG MET A 10 -1.744 -4.158 5.527 1.00 1.35 C ATOM 140 SD MET A 10 -0.475 -4.139 6.808 1.00 24.44 S ATOM 141 CE MET A 10 0.961 -3.655 5.854 1.00 65.22 C ATOM 0 H MET A 10 -0.966 -4.466 2.880 1.00 33.43 H new ATOM 0 HA MET A 10 -2.955 -6.597 3.377 1.00 22.23 H new ATOM 0 HB2 MET A 10 -2.787 -6.019 5.691 1.00 1.12 H new ATOM 0 HB3 MET A 10 -1.147 -6.165 5.089 1.00 1.12 H new ATOM 0 HG2 MET A 10 -1.418 -3.542 4.689 1.00 1.35 H new ATOM 0 HG3 MET A 10 -2.656 -3.707 5.918 1.00 1.35 H new ATOM 0 HE1 MET A 10 1.831 -3.599 6.509 1.00 65.22 H new ATOM 0 HE2 MET A 10 1.143 -4.391 5.071 1.00 65.22 H new ATOM 0 HE3 MET A 10 0.785 -2.680 5.401 1.00 65.22 H new