USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 0 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 7 HIS : no HD1:sc= -1.45! C(o=-1.4!,f=-2.4!) USER MOD Single : A 9 GLN : amide:sc= -1.86 K(o=-1.9,f=-5.4!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.368 X(o=-0.37,f=-0.58) USER MOD Single : A 14 GLN : amide:sc= -0.0136 X(o=-0.014,f=0.17) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N HIS A 7 0.914 10.377 0.172 1.00 0.00 N ATOM 59 CA HIS A 7 -0.282 9.729 0.781 1.00 0.00 C ATOM 60 C HIS A 7 -0.088 8.240 1.281 1.00 0.00 C ATOM 61 O HIS A 7 -0.725 7.231 0.865 1.00 0.00 O ATOM 62 CB HIS A 7 -1.502 9.911 -0.269 1.00 0.00 C ATOM 63 CG HIS A 7 -1.037 10.491 -1.613 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.594 11.878 -1.419 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.969 10.202 -2.963 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.279 12.219 -2.680 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.473 11.300 -3.660 1.00 0.00 N ATOM 0 HA HIS A 7 -0.501 10.230 1.724 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.979 8.946 -0.439 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.256 10.567 0.165 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.258 9.263 -3.411 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.118 13.197 -2.908 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -0.298 11.392 -4.661 1.00 0.00 H new ATOM 68 N PRO A 8 0.886 8.308 2.233 1.00 0.00 N ATOM 69 CA PRO A 8 1.180 6.958 2.949 1.00 0.00 C ATOM 70 C PRO A 8 0.127 5.975 3.645 1.00 0.00 C ATOM 71 O PRO A 8 0.363 4.722 3.638 1.00 0.00 O ATOM 72 CB PRO A 8 2.379 7.364 3.888 1.00 0.00 C ATOM 73 CG PRO A 8 2.515 8.914 4.109 1.00 0.00 C ATOM 74 CD PRO A 8 1.766 9.386 2.828 1.00 0.00 C ATOM 0 HA PRO A 8 1.302 6.236 2.142 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.251 6.878 4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.307 6.984 3.461 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.040 9.255 5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.552 9.249 4.143 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.155 10.255 3.070 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.495 9.706 2.083 1.00 0.00 H new ATOM 75 N GLN A 9 -1.003 6.516 4.086 1.00 0.00 N ATOM 76 CA GLN A 9 -2.325 6.014 4.552 1.00 0.00 C ATOM 77 C GLN A 9 -3.252 5.263 3.490 1.00 0.00 C ATOM 78 O GLN A 9 -4.036 4.349 3.937 1.00 0.00 O ATOM 79 CB GLN A 9 -3.238 7.228 5.008 1.00 0.00 C ATOM 80 CG GLN A 9 -4.760 6.944 5.363 1.00 0.00 C ATOM 81 CD GLN A 9 -5.822 6.836 4.256 1.00 0.00 C ATOM 82 OE1 GLN A 9 -5.487 6.975 3.067 1.00 0.00 O ATOM 83 NE2 GLN A 9 -7.087 6.599 4.506 1.00 0.00 N ATOM 0 H GLN A 9 -1.027 7.534 4.140 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.025 5.306 5.325 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.773 7.681 5.884 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.217 7.974 4.214 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.788 6.011 5.926 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.083 7.734 6.040 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.403 6.479 5.468 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.755 6.535 3.738 1.00 0.00 H new ATOM 84 N SER A 10 -3.267 5.692 2.236 1.00 0.00 N ATOM 85 CA SER A 10 -3.964 5.261 0.988 1.00 0.00 C ATOM 86 C SER A 10 -3.398 3.899 0.380 1.00 0.00 C ATOM 87 O SER A 10 -4.229 3.072 -0.123 1.00 0.00 O ATOM 88 CB SER A 10 -4.061 6.290 -0.207 1.00 0.00 C ATOM 89 OG SER A 10 -5.108 6.069 -1.189 1.00 0.00 O ATOM 0 H SER A 10 -2.687 6.501 2.013 1.00 0.00 H new ATOM 0 HA SER A 10 -4.972 5.147 1.388 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.198 7.286 0.215 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.104 6.294 -0.728 1.00 0.00 H new ATOM 0 HG SER A 10 -5.067 6.768 -1.874 1.00 0.00 H new ATOM 90 N TRP A 11 -2.087 3.718 0.379 1.00 0.00 N ATOM 91 CA TRP A 11 -1.181 2.579 0.053 1.00 0.00 C ATOM 92 C TRP A 11 -1.418 1.487 1.194 1.00 0.00 C ATOM 93 O TRP A 11 -1.329 0.255 0.868 1.00 0.00 O ATOM 94 CB TRP A 11 0.330 2.970 0.234 1.00 0.00 C ATOM 95 CG TRP A 11 1.345 4.225 0.109 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.040 5.371 -0.677 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.563 4.481 0.729 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.070 6.321 -0.653 1.00 0.00 N ATOM 99 CE2 TRP A 11 2.988 5.752 0.253 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.346 3.792 1.705 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.191 6.360 0.716 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.573 4.393 2.117 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.969 5.643 1.621 1.00 0.00 C ATOM 0 H TRP A 11 -1.509 4.511 0.659 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.382 2.258 -0.969 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.508 2.655 1.262 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.817 2.239 -0.412 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.120 5.495 -1.229 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.138 7.202 -1.163 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.020 2.848 2.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.488 7.341 0.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.207 3.876 2.822 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.907 6.063 1.951 1.00 0.00 H new ATOM 104 N VAL A 12 -1.560 1.912 2.442 1.00 0.00 N ATOM 105 CA VAL A 12 -1.476 1.267 3.787 1.00 0.00 C ATOM 106 C VAL A 12 -2.640 0.173 3.715 1.00 0.00 C ATOM 107 O VAL A 12 -2.447 -0.965 4.255 1.00 0.00 O ATOM 108 CB VAL A 12 -1.840 2.056 5.125 1.00 0.00 C ATOM 109 CG1 VAL A 12 -2.658 1.247 6.187 1.00 0.00 C ATOM 110 CG2 VAL A 12 -0.667 2.630 5.968 1.00 0.00 C ATOM 0 H VAL A 12 -1.778 2.899 2.576 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.421 1.015 3.898 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.412 2.853 4.651 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.851 1.877 7.055 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.606 0.930 5.752 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.088 0.370 6.494 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.065 3.139 6.846 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.014 1.816 6.285 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.098 3.338 5.365 1.00 0.00 H new ATOM 111 N HIS A 13 -3.799 0.563 3.202 1.00 0.00 N ATOM 112 CA HIS A 13 -5.065 -0.122 2.818 1.00 0.00 C ATOM 113 C HIS A 13 -4.885 -1.283 1.727 1.00 0.00 C ATOM 114 O HIS A 13 -5.053 -2.488 2.132 1.00 0.00 O ATOM 115 CB HIS A 13 -6.153 1.009 2.409 1.00 0.00 C ATOM 116 CG HIS A 13 -7.570 0.422 2.389 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.793 -0.359 3.612 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.725 0.383 1.633 1.00 0.00 C ATOM 119 CE1 HIS A 13 -9.051 -0.787 3.407 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.686 -0.393 2.274 1.00 0.00 N ATOM 0 H HIS A 13 -3.906 1.558 3.003 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.437 -0.675 3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.108 1.836 3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.909 1.416 1.428 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.862 0.881 0.685 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.543 -1.427 4.124 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.634 -0.612 1.968 1.00 0.00 H new ATOM 121 N GLN A 14 -4.431 -0.973 0.522 1.00 0.00 N ATOM 122 CA GLN A 14 -3.910 -1.730 -0.657 1.00 0.00 C ATOM 123 C GLN A 14 -2.717 -2.755 -0.375 1.00 0.00 C ATOM 124 O GLN A 14 -2.358 -3.542 -1.312 1.00 0.00 O ATOM 125 CB GLN A 14 -3.277 -0.728 -1.707 1.00 0.00 C ATOM 126 CG GLN A 14 -2.527 -1.284 -2.984 1.00 0.00 C ATOM 127 CD GLN A 14 -3.248 -2.205 -3.982 1.00 0.00 C ATOM 128 OE1 GLN A 14 -2.991 -3.420 -3.999 1.00 0.00 O ATOM 129 NE2 GLN A 14 -4.136 -1.759 -4.838 1.00 0.00 N ATOM 0 H GLN A 14 -4.409 0.019 0.285 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.790 -2.279 -0.990 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.079 -0.080 -2.060 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.571 -0.097 -1.167 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.169 -0.421 -3.546 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.647 -1.822 -2.630 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.375 -0.767 -4.855 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.588 -2.404 -5.486 1.00 0.00 H new ATOM 130 N ILE A 15 -2.075 -2.649 0.781 1.00 0.00 N ATOM 131 CA ILE A 15 -0.940 -3.335 1.461 1.00 0.00 C ATOM 132 C ILE A 15 -1.515 -4.644 2.177 1.00 0.00 C ATOM 133 O ILE A 15 -0.910 -5.751 1.973 1.00 0.00 O ATOM 134 CB ILE A 15 0.050 -2.682 2.548 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.204 -1.777 1.957 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.726 -3.694 3.531 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.669 -2.046 2.372 1.00 0.00 C ATOM 0 H ILE A 15 -2.406 -1.919 1.412 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.283 -3.397 0.594 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.659 -2.059 3.094 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.153 -1.851 0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.975 -0.744 2.218 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.373 -3.153 4.222 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.043 -4.224 4.093 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.320 -4.411 2.964 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.325 -1.333 1.873 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.767 -1.935 3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.948 -3.059 2.084 1.00 0.00 H new ATOM 138 N ALA A 16 -2.656 -4.546 2.842 1.00 0.00 N ATOM 139 CA ALA A 16 -3.681 -5.503 3.346 1.00 0.00 C ATOM 140 C ALA A 16 -4.438 -6.371 2.236 1.00 0.00 C ATOM 141 O ALA A 16 -4.527 -7.630 2.411 1.00 0.00 O ATOM 142 CB ALA A 16 -4.810 -4.599 3.958 1.00 0.00 C ATOM 0 H ALA A 16 -2.957 -3.606 3.099 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.162 -6.197 4.007 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.607 -5.229 4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.394 -3.993 4.763 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.214 -3.947 3.184 1.00 0.00 H new ATOM 143 N LEU A 17 -4.929 -5.728 1.185 1.00 0.00 N ATOM 144 CA LEU A 17 -5.588 -6.100 -0.098 1.00 0.00 C ATOM 145 C LEU A 17 -4.530 -6.886 -1.000 1.00 0.00 C ATOM 146 O LEU A 17 -4.941 -7.881 -1.684 1.00 0.00 O ATOM 147 CB LEU A 17 -6.356 -4.886 -0.858 1.00 0.00 C ATOM 148 CG LEU A 17 -6.838 -3.480 -0.278 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.267 -2.483 -1.366 1.00 0.00 C ATOM 150 CD2 LEU A 17 -7.973 -3.576 0.767 1.00 0.00 C ATOM 0 H LEU A 17 -4.865 -4.710 1.209 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.422 -6.765 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.712 -4.634 -1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.257 -5.341 -1.270 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.942 -3.109 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.582 -1.549 -0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.428 -2.290 -2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.096 -2.902 -1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.239 -2.576 1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.845 -4.049 0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.637 -4.171 1.616 1.00 0.00 H new ATOM 151 N ARG A 18 -3.255 -6.540 -0.895 1.00 0.00 N ATOM 152 CA ARG A 18 -1.958 -7.144 -1.311 1.00 0.00 C ATOM 153 C ARG A 18 -1.699 -8.522 -0.530 1.00 0.00 C ATOM 154 O ARG A 18 -1.282 -9.525 -1.198 1.00 0.00 O ATOM 155 CB ARG A 18 -0.647 -6.220 -1.319 1.00 0.00 C ATOM 156 CG ARG A 18 0.788 -6.811 -1.092 1.00 0.00 C ATOM 157 CD ARG A 18 1.605 -6.928 -2.404 1.00 0.00 C ATOM 158 NE ARG A 18 3.089 -6.948 -2.212 1.00 0.00 N ATOM 159 CZ ARG A 18 4.003 -7.634 -2.893 1.00 0.00 C ATOM 160 NH1 ARG A 18 3.733 -8.522 -3.809 1.00 0.00 N ATOM 161 NH2 ARG A 18 5.246 -7.410 -2.623 1.00 0.00 N ATOM 0 H ARG A 18 -3.054 -5.657 -0.425 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.110 -7.316 -2.377 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.628 -5.710 -2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.796 -5.456 -0.556 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.329 -6.179 -0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.702 -7.796 -0.634 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.306 -7.839 -2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.347 -6.092 -3.054 1.00 0.00 H new ATOM 0 HE ARG A 18 3.447 -6.358 -1.460 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.763 -8.731 -4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.491 -9.007 -4.288 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.498 -6.727 -1.909 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.976 -7.916 -3.124 1.00 0.00 H new ATOM 162 N MET A 19 -1.953 -8.539 0.768 1.00 0.00 N ATOM 163 CA MET A 19 -1.770 -9.509 1.884 1.00 0.00 C ATOM 164 C MET A 19 -2.853 -10.683 1.803 1.00 0.00 C ATOM 165 O MET A 19 -2.475 -11.864 2.108 1.00 0.00 O ATOM 166 CB MET A 19 -1.671 -8.698 3.241 1.00 0.00 C ATOM 167 CG MET A 19 -0.332 -8.513 4.027 1.00 0.00 C ATOM 168 SD MET A 19 0.788 -9.923 4.027 1.00 0.00 S ATOM 169 CE MET A 19 1.361 -9.982 5.730 1.00 0.00 C ATOM 0 H MET A 19 -2.384 -7.701 1.158 1.00 0.00 H new ATOM 0 HA MET A 19 -0.830 -10.056 1.811 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.047 -7.697 3.031 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.373 -9.164 3.932 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.196 -7.656 3.609 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.572 -8.266 5.061 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.057 -10.812 5.851 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.864 -9.047 5.977 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.510 -10.123 6.396 1.00 0.00 H new