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+ -131:sc= 0.0121 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0842 K(o=-0.084,f=-2!) USER MOD Single : A 3 HIS : no HD1:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.115 X(o=-0.11,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.729 8.060 -1.375 1.00 71.45 N ATOM 2 CA GLY A 1 2.701 9.026 -1.718 1.00 60.34 C ATOM 3 C GLY A 1 1.505 8.955 -0.790 1.00 5.02 C ATOM 4 O GLY A 1 1.653 8.707 0.406 1.00 2.04 O ATOM 0 H1 GLY A 1 4.653 8.536 -1.335 1.00 71.45 H new ATOM 0 H2 GLY A 1 3.515 7.640 -0.448 1.00 71.45 H new ATOM 0 H3 GLY A 1 3.756 7.311 -2.096 1.00 71.45 H new ATOM 0 HA2 GLY A 1 3.124 10.030 -1.684 1.00 60.34 H new ATOM 0 HA3 GLY A 1 2.372 8.854 -2.743 1.00 60.34 H new ATOM 10 N ASN A 2 0.316 9.173 -1.341 1.00 21.30 N ATOM 11 CA ASN A 2 -0.911 9.134 -0.553 1.00 61.54 C ATOM 12 C ASN A 2 -1.054 7.796 0.163 1.00 44.23 C ATOM 13 O ASN A 2 -1.588 7.726 1.271 1.00 70.03 O ATOM 14 CB ASN A 2 -2.126 9.379 -1.450 1.00 11.43 C ATOM 15 CG ASN A 2 -2.396 10.855 -1.669 1.00 34.21 C ATOM 16 OD1 ASN A 2 -1.720 11.712 -1.100 1.00 3.02 O ATOM 17 ND2 ASN A 2 -3.389 11.158 -2.497 1.00 61.25 N ATOM 0 H ASN A 2 0.176 9.379 -2.330 1.00 21.30 H new ATOM 0 HA ASN A 2 -0.858 9.923 0.197 1.00 61.54 H new ATOM 0 HB2 ASN A 2 -1.966 8.895 -2.413 1.00 11.43 H new ATOM 0 HB3 ASN A 2 -3.004 8.915 -1.002 1.00 11.43 H new ATOM 0 HD21 ASN A 2 -3.618 12.134 -2.683 1.00 61.25 H new ATOM 0 HD22 ASN A 2 -3.923 10.414 -2.947 1.00 61.25 H new ATOM 24 N HIS A 3 -0.575 6.733 -0.476 1.00 75.34 N ATOM 25 CA HIS A 3 -0.649 5.396 0.100 1.00 41.51 C ATOM 26 C HIS A 3 0.077 4.384 -0.781 1.00 52.34 C ATOM 27 O HIS A 3 -0.417 4.005 -1.844 1.00 42.40 O ATOM 28 CB HIS A 3 -2.106 4.975 0.284 1.00 71.20 C ATOM 29 CG HIS A 3 -2.322 3.997 1.406 1.00 4.34 C ATOM 30 ND1 HIS A 3 -3.526 3.898 2.084 1.00 32.24 N ATOM 31 CD2 HIS A 3 -1.465 3.087 1.947 1.00 71.02 C ATOM 32 CE1 HIS A 3 -3.381 2.952 3.000 1.00 34.41 C ATOM 33 NE2 HIS A 3 -2.151 2.433 2.956 1.00 41.14 N ATOM 0 H HIS A 3 -0.131 6.772 -1.394 1.00 75.34 H new ATOM 0 HA HIS A 3 -0.161 5.421 1.074 1.00 41.51 H new ATOM 0 HB2 HIS A 3 -2.710 5.863 0.469 1.00 71.20 H new ATOM 0 HB3 HIS A 3 -2.466 4.532 -0.645 1.00 71.20 H new ATOM 0 HD2 HIS A 3 -0.443 2.909 1.646 1.00 71.02 H new ATOM 0 HE1 HIS A 3 -4.153 2.642 3.689 1.00 34.41 H new ATOM 0 HE2 HIS A 3 -1.785 1.692 3.555 1.00 41.14 H new ATOM 41 N TRP A 4 1.249 3.950 -0.334 1.00 32.14 N ATOM 42 CA TRP A 4 2.043 2.983 -1.084 1.00 5.13 C ATOM 43 C TRP A 4 1.981 1.606 -0.430 1.00 62.35 C ATOM 44 O TRP A 4 2.055 0.583 -1.110 1.00 63.42 O ATOM 45 CB TRP A 4 3.497 3.450 -1.179 1.00 51.45 C ATOM 46 CG TRP A 4 4.336 2.595 -2.080 1.00 2.35 C ATOM 47 CD1 TRP A 4 4.651 2.841 -3.386 1.00 45.11 C ATOM 48 CD2 TRP A 4 4.968 1.355 -1.740 1.00 41.14 C ATOM 49 NE1 TRP A 4 5.439 1.829 -3.878 1.00 33.25 N ATOM 50 CE2 TRP A 4 5.648 0.905 -2.888 1.00 62.42 C ATOM 51 CE3 TRP A 4 5.025 0.581 -0.577 1.00 63.25 C ATOM 52 CZ2 TRP A 4 6.375 -0.282 -2.905 1.00 11.22 C ATOM 53 CZ3 TRP A 4 5.746 -0.597 -0.596 1.00 50.11 C ATOM 54 CH2 TRP A 4 6.414 -1.019 -1.753 1.00 43.34 C ATOM 0 H TRP A 4 1.671 4.252 0.544 1.00 32.14 H new ATOM 0 HA TRP A 4 1.626 2.908 -2.088 1.00 5.13 H new ATOM 0 HB2 TRP A 4 3.518 4.478 -1.541 1.00 51.45 H new ATOM 0 HB3 TRP A 4 3.936 3.454 -0.181 1.00 51.45 H new ATOM 0 HD1 TRP A 4 4.328 3.704 -3.949 1.00 45.11 H new ATOM 0 HE1 TRP A 4 5.809 1.774 -4.827 1.00 33.25 H new ATOM 0 HE3 TRP A 4 4.514 0.899 0.320 1.00 63.25 H new ATOM 0 HZ2 TRP A 4 6.890 -0.610 -3.796 1.00 11.22 H new ATOM 0 HZ3 TRP A 4 5.796 -1.203 0.296 1.00 50.11 H new ATOM 0 HH2 TRP A 4 6.971 -1.944 -1.735 1.00 43.34 H new ATOM 65 N ALA A 5 1.844 1.588 0.892 1.00 74.53 N ATOM 66 CA ALA A 5 1.770 0.337 1.636 1.00 73.14 C ATOM 67 C ALA A 5 0.592 -0.510 1.168 1.00 41.52 C ATOM 68 O ALA A 5 0.623 -1.738 1.254 1.00 34.44 O ATOM 69 CB ALA A 5 1.663 0.616 3.127 1.00 12.43 C ATOM 0 H ALA A 5 1.782 2.426 1.470 1.00 74.53 H new ATOM 0 HA ALA A 5 2.685 -0.225 1.448 1.00 73.14 H new ATOM 0 HB1 ALA A 5 1.608 -0.327 3.671 1.00 12.43 H new ATOM 0 HB2 ALA A 5 2.539 1.175 3.456 1.00 12.43 H new ATOM 0 HB3 ALA A 5 0.765 1.201 3.324 1.00 12.43 H new ATOM 75 N VAL A 6 -0.448 0.153 0.672 1.00 33.12 N ATOM 76 CA VAL A 6 -1.638 -0.540 0.189 1.00 32.42 C ATOM 77 C VAL A 6 -1.286 -1.528 -0.915 1.00 55.54 C ATOM 78 O VAL A 6 -1.928 -2.569 -1.060 1.00 73.40 O ATOM 79 CB VAL A 6 -2.688 0.452 -0.338 1.00 5.12 C ATOM 80 CG1 VAL A 6 -2.122 1.271 -1.488 1.00 70.31 C ATOM 81 CG2 VAL A 6 -3.948 -0.285 -0.769 1.00 54.41 C ATOM 0 H VAL A 6 -0.491 1.169 0.594 1.00 33.12 H new ATOM 0 HA VAL A 6 -2.057 -1.082 1.037 1.00 32.42 H new ATOM 0 HB VAL A 6 -2.951 1.136 0.469 1.00 5.12 H new ATOM 0 HG11 VAL A 6 -2.880 1.967 -1.847 1.00 70.31 H new ATOM 0 HG12 VAL A 6 -1.251 1.829 -1.143 1.00 70.31 H new ATOM 0 HG13 VAL A 6 -1.828 0.605 -2.299 1.00 70.31 H new ATOM 0 HG21 VAL A 6 -4.680 0.432 -1.139 1.00 54.41 H new ATOM 0 HG22 VAL A 6 -3.702 -0.994 -1.560 1.00 54.41 H new ATOM 0 HG23 VAL A 6 -4.365 -0.822 0.083 1.00 54.41 H new ATOM 91 N GLY A 7 -0.263 -1.196 -1.697 1.00 73.44 N ATOM 92 CA GLY A 7 0.156 -2.065 -2.782 1.00 12.34 C ATOM 93 C GLY A 7 1.019 -3.216 -2.302 1.00 61.53 C ATOM 94 O GLY A 7 1.152 -4.229 -2.988 1.00 51.53 O ATOM 0 H GLY A 7 0.283 -0.340 -1.599 1.00 73.44 H new ATOM 0 HA2 GLY A 7 -0.725 -2.461 -3.287 1.00 12.34 H new ATOM 0 HA3 GLY A 7 0.710 -1.482 -3.518 1.00 12.34 H new ATOM 98 N HIS A 8 1.609 -3.059 -1.121 1.00 52.35 N ATOM 99 CA HIS A 8 2.465 -4.093 -0.551 1.00 63.44 C ATOM 100 C HIS A 8 1.642 -5.098 0.250 1.00 73.03 C ATOM 101 O HIS A 8 1.981 -6.280 0.316 1.00 1.11 O ATOM 102 CB HIS A 8 3.533 -3.465 0.345 1.00 74.33 C ATOM 103 CG HIS A 8 4.477 -4.466 0.950 1.00 41.31 C ATOM 104 ND1 HIS A 8 5.642 -4.868 0.316 1.00 71.12 N ATOM 105 CD2 HIS A 8 4.399 -5.132 2.136 1.00 3.02 C ATOM 106 CE1 HIS A 8 6.234 -5.747 1.110 1.00 3.25 C ATOM 107 NE2 HIS A 8 5.521 -5.940 2.223 1.00 3.03 N ATOM 0 H HIS A 8 1.510 -2.226 -0.541 1.00 52.35 H new ATOM 0 HA HIS A 8 2.953 -4.619 -1.372 1.00 63.44 H new ATOM 0 HB2 HIS A 8 4.106 -2.744 -0.238 1.00 74.33 H new ATOM 0 HB3 HIS A 8 3.043 -2.910 1.145 1.00 74.33 H new ATOM 0 HD2 HIS A 8 3.611 -5.046 2.870 1.00 3.02 H new ATOM 0 HE1 HIS A 8 7.168 -6.242 0.888 1.00 3.25 H new ATOM 0 HE2 HIS A 8 5.758 -6.565 2.993 1.00 3.03 H new ATOM 115 N LEU A 9 0.562 -4.621 0.857 1.00 43.23 N ATOM 116 CA LEU A 9 -0.310 -5.478 1.655 1.00 32.31 C ATOM 117 C LEU A 9 -1.492 -5.972 0.828 1.00 13.52 C ATOM 118 O LEU A 9 -1.795 -7.165 0.814 1.00 44.53 O ATOM 119 CB LEU A 9 -0.814 -4.722 2.884 1.00 24.54 C ATOM 120 CG LEU A 9 0.253 -4.015 3.723 1.00 50.53 C ATOM 121 CD1 LEU A 9 -0.393 -3.196 4.830 1.00 42.23 C ATOM 122 CD2 LEU A 9 1.230 -5.027 4.306 1.00 40.44 C ATOM 0 H LEU A 9 0.268 -3.645 0.813 1.00 43.23 H new ATOM 0 HA LEU A 9 0.269 -6.342 1.980 1.00 32.31 H new ATOM 0 HB2 LEU A 9 -1.541 -3.979 2.556 1.00 24.54 H new ATOM 0 HB3 LEU A 9 -1.345 -5.425 3.526 1.00 24.54 H new ATOM 0 HG LEU A 9 0.807 -3.337 3.074 1.00 50.53 H new ATOM 0 HD11 LEU A 9 0.382 -2.701 5.416 1.00 42.23 H new ATOM 0 HD12 LEU A 9 -1.051 -2.446 4.391 1.00 42.23 H new ATOM 0 HD13 LEU A 9 -0.973 -3.853 5.478 1.00 42.23 H new ATOM 0 HD21 LEU A 9 1.982 -4.507 4.900 1.00 40.44 H new ATOM 0 HD22 LEU A 9 0.690 -5.730 4.940 1.00 40.44 H new ATOM 0 HD23 LEU A 9 1.718 -5.569 3.496 1.00 40.44 H new ATOM 134 N MET A 10 -2.154 -5.049 0.139 1.00 33.01 N ATOM 135 CA MET A 10 -3.301 -5.392 -0.693 1.00 42.12 C ATOM 136 C MET A 10 -2.959 -5.253 -2.173 1.00 4.51 C ATOM 137 O MET A 10 -3.212 -4.216 -2.784 1.00 61.54 O ATOM 138 CB MET A 10 -4.495 -4.500 -0.347 1.00 33.05 C ATOM 139 CG MET A 10 -4.768 -4.402 1.145 1.00 11.40 C ATOM 140 SD MET A 10 -6.437 -3.825 1.509 1.00 4.22 S ATOM 141 CE MET A 10 -7.034 -5.150 2.556 1.00 34.35 C ATOM 0 H MET A 10 -1.916 -4.057 0.140 1.00 33.01 H new ATOM 0 HA MET A 10 -3.564 -6.431 -0.495 1.00 42.12 H new ATOM 0 HB2 MET A 10 -4.317 -3.500 -0.742 1.00 33.05 H new ATOM 0 HB3 MET A 10 -5.384 -4.887 -0.846 1.00 33.05 H new ATOM 0 HG2 MET A 10 -4.618 -5.380 1.603 1.00 11.40 H new ATOM 0 HG3 MET A 10 -4.046 -3.723 1.599 1.00 11.40 H new ATOM 0 HE1 MET A 10 -8.058 -4.937 2.864 1.00 34.35 H new ATOM 0 HE2 MET A 10 -7.009 -6.089 2.004 1.00 34.35 H new ATOM 0 HE3 MET A 10 -6.399 -5.231 3.438 1.00 34.35 H new TER 151 MET A 10