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= -1.39! C(o=-1.4!,f=-2.3!) USER MOD Single : A 9 GLN : amide:sc= -0.0714 K(o=-0.071,f=-1.9) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0103 X(o=-0.01,f=-0.1) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N HIS A 7 0.841 10.452 0.195 1.00 0.00 N ATOM 59 CA HIS A 7 -0.402 9.754 0.635 1.00 0.00 C ATOM 60 C HIS A 7 -0.226 8.236 1.068 1.00 0.00 C ATOM 61 O HIS A 7 -0.855 7.243 0.603 1.00 0.00 O ATOM 62 CB HIS A 7 -1.518 9.982 -0.513 1.00 0.00 C ATOM 63 CG HIS A 7 -0.957 10.671 -1.761 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.524 12.033 -1.426 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.633 10.431 -3.085 1.00 0.00 C ATOM 66 CE1 HIS A 7 0.043 12.410 -2.584 1.00 0.00 C ATOM 67 NE2 HIS A 7 0.019 11.537 -3.624 1.00 0.00 N ATOM 0 HA HIS A 7 -0.728 10.199 1.575 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.943 9.019 -0.796 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.332 10.583 -0.107 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.853 9.520 -3.621 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.505 13.381 -2.685 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.388 11.661 -4.567 1.00 0.00 H new ATOM 68 N PRO A 8 0.727 8.255 2.041 1.00 0.00 N ATOM 69 CA PRO A 8 1.016 6.891 2.730 1.00 0.00 C ATOM 70 C PRO A 8 -0.045 5.861 3.335 1.00 0.00 C ATOM 71 O PRO A 8 0.231 4.617 3.318 1.00 0.00 O ATOM 72 CB PRO A 8 2.149 7.297 3.752 1.00 0.00 C ATOM 73 CG PRO A 8 2.205 8.843 4.041 1.00 0.00 C ATOM 74 CD PRO A 8 1.607 9.316 2.681 1.00 0.00 C ATOM 0 HA PRO A 8 1.203 6.200 1.908 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.990 6.765 4.690 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.114 6.973 3.362 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.604 9.141 4.900 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.216 9.210 4.216 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.023 10.223 2.838 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.418 9.573 1.999 1.00 0.00 H new ATOM 75 N GLN A 9 -1.203 6.364 3.749 1.00 0.00 N ATOM 76 CA GLN A 9 -2.517 5.807 4.175 1.00 0.00 C ATOM 77 C GLN A 9 -3.396 5.072 3.063 1.00 0.00 C ATOM 78 O GLN A 9 -4.195 4.148 3.445 1.00 0.00 O ATOM 79 CB GLN A 9 -3.476 6.971 4.665 1.00 0.00 C ATOM 80 CG GLN A 9 -4.986 6.647 5.016 1.00 0.00 C ATOM 81 CD GLN A 9 -5.342 5.450 5.916 1.00 0.00 C ATOM 82 OE1 GLN A 9 -4.437 4.746 6.391 1.00 0.00 O ATOM 83 NE2 GLN A 9 -6.579 5.133 6.211 1.00 0.00 N ATOM 0 H GLN A 9 -1.264 7.380 3.809 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.211 5.082 4.929 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.023 7.414 5.552 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.479 7.738 3.891 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.405 7.537 5.485 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.512 6.507 4.072 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.350 5.688 5.840 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.771 4.332 6.812 1.00 0.00 H new ATOM 84 N SER A 10 -3.363 5.539 1.824 1.00 0.00 N ATOM 85 CA SER A 10 -3.991 5.146 0.529 1.00 0.00 C ATOM 86 C SER A 10 -3.308 3.895 -0.187 1.00 0.00 C ATOM 87 O SER A 10 -4.057 3.083 -0.826 1.00 0.00 O ATOM 88 CB SER A 10 -4.149 6.264 -0.580 1.00 0.00 C ATOM 89 OG SER A 10 -5.331 6.206 -1.422 1.00 0.00 O ATOM 0 H SER A 10 -2.786 6.363 1.656 1.00 0.00 H new ATOM 0 HA SER A 10 -4.985 4.900 0.903 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.135 7.235 -0.084 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.272 6.224 -1.226 1.00 0.00 H new ATOM 0 HG SER A 10 -5.313 6.948 -2.062 1.00 0.00 H new ATOM 90 N TRP A 11 -1.991 3.783 -0.124 1.00 0.00 N ATOM 91 CA TRP A 11 -1.021 2.678 -0.375 1.00 0.00 C ATOM 92 C TRP A 11 -1.276 1.611 0.784 1.00 0.00 C ATOM 93 O TRP A 11 -1.082 0.381 0.506 1.00 0.00 O ATOM 94 CB TRP A 11 0.461 3.128 -0.105 1.00 0.00 C ATOM 95 CG TRP A 11 1.465 4.399 -0.166 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.192 5.552 -0.953 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.679 4.631 0.470 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.240 6.480 -0.916 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.134 5.895 0.004 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.438 3.923 1.452 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.337 6.482 0.490 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.651 4.518 1.912 1.00 0.00 C ATOM 103 CH2 TRP A 11 5.082 5.757 1.416 1.00 0.00 C ATOM 0 H TRP A 11 -1.465 4.611 0.155 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.149 2.333 -1.401 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.581 2.823 0.935 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.007 2.407 -0.713 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.281 5.695 -1.515 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.333 7.358 -1.426 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.105 2.969 1.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.660 7.456 0.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.246 4.006 2.654 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.021 6.161 1.763 1.00 0.00 H new ATOM 104 N VAL A 12 -1.532 2.074 2.002 1.00 0.00 N ATOM 105 CA VAL A 12 -1.496 1.464 3.367 1.00 0.00 C ATOM 106 C VAL A 12 -2.568 0.282 3.240 1.00 0.00 C ATOM 107 O VAL A 12 -2.300 -0.842 3.778 1.00 0.00 O ATOM 108 CB VAL A 12 -1.989 2.230 4.675 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.174 1.578 5.460 1.00 0.00 C ATOM 110 CG2 VAL A 12 -0.938 2.469 5.800 1.00 0.00 C ATOM 0 H VAL A 12 -1.820 3.049 2.088 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.433 1.305 3.549 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.270 3.156 4.173 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.417 2.191 6.328 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.046 1.508 4.810 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.886 0.580 5.790 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.407 2.999 6.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.557 1.510 6.151 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.114 3.065 5.408 1.00 0.00 H new ATOM 111 N HIS A 13 -3.734 0.580 2.690 1.00 0.00 N ATOM 112 CA HIS A 13 -4.974 -0.169 2.356 1.00 0.00 C ATOM 113 C HIS A 13 -4.811 -1.310 1.251 1.00 0.00 C ATOM 114 O HIS A 13 -5.332 -2.452 1.475 1.00 0.00 O ATOM 115 CB HIS A 13 -6.141 0.892 1.956 1.00 0.00 C ATOM 116 CG HIS A 13 -7.412 0.109 1.576 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.833 -0.695 2.733 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.230 -0.206 0.510 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.822 -1.421 2.183 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.140 -1.191 0.883 1.00 0.00 N ATOM 0 H HIS A 13 -3.871 1.550 2.405 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.249 -0.724 3.253 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.345 1.561 2.792 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.817 1.514 1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.173 0.245 -0.469 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.349 -2.167 2.759 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.867 -1.632 0.319 1.00 0.00 H new ATOM 121 N GLN A 14 -4.245 -0.966 0.101 1.00 0.00 N ATOM 122 CA GLN A 14 -3.673 -1.719 -1.050 1.00 0.00 C ATOM 123 C GLN A 14 -2.450 -2.699 -0.729 1.00 0.00 C ATOM 124 O GLN A 14 -2.102 -3.546 -1.616 1.00 0.00 O ATOM 125 CB GLN A 14 -3.063 -0.711 -2.107 1.00 0.00 C ATOM 126 CG GLN A 14 -2.756 -1.216 -3.576 1.00 0.00 C ATOM 127 CD GLN A 14 -3.900 -1.421 -4.584 1.00 0.00 C ATOM 128 OE1 GLN A 14 -4.224 -2.566 -4.934 1.00 0.00 O ATOM 129 NE2 GLN A 14 -4.572 -0.416 -5.096 1.00 0.00 N ATOM 0 H GLN A 14 -4.154 0.031 -0.094 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.525 -2.308 -1.390 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.748 0.133 -2.188 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.131 -0.326 -1.692 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.058 -0.507 -4.021 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.231 -2.167 -3.487 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.337 0.541 -4.834 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.329 -0.592 -5.756 1.00 0.00 H new ATOM 130 N ILE A 15 -1.804 -2.511 0.414 1.00 0.00 N ATOM 131 CA ILE A 15 -0.650 -3.142 1.115 1.00 0.00 C ATOM 132 C ILE A 15 -1.184 -4.429 1.899 1.00 0.00 C ATOM 133 O ILE A 15 -0.518 -5.515 1.762 1.00 0.00 O ATOM 134 CB ILE A 15 0.336 -2.428 2.165 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.486 -1.548 1.528 1.00 0.00 C ATOM 136 CG2 ILE A 15 1.017 -3.389 3.193 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.948 -1.770 1.981 1.00 0.00 C ATOM 0 H ILE A 15 -2.142 -1.752 1.005 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.006 -3.223 0.239 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.373 -1.779 2.679 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.452 -1.695 0.449 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.240 -0.503 1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.662 -2.814 3.857 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.251 -3.896 3.780 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.614 -4.129 2.659 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.603 -1.084 1.444 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.029 -1.586 3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.244 -2.797 1.766 1.00 0.00 H new ATOM 138 N ALA A 16 -2.201 -4.303 2.738 1.00 0.00 N ATOM 139 CA ALA A 16 -3.105 -5.231 3.472 1.00 0.00 C ATOM 140 C ALA A 16 -4.006 -6.184 2.557 1.00 0.00 C ATOM 141 O ALA A 16 -4.191 -7.390 2.929 1.00 0.00 O ATOM 142 CB ALA A 16 -4.149 -4.298 4.187 1.00 0.00 C ATOM 0 H ALA A 16 -2.478 -3.351 2.977 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.472 -5.864 4.094 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.854 -4.907 4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.628 -3.622 4.866 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.689 -3.717 3.440 1.00 0.00 H new ATOM 143 N LEU A 17 -4.619 -5.628 1.518 1.00 0.00 N ATOM 144 CA LEU A 17 -5.612 -6.055 0.487 1.00 0.00 C ATOM 145 C LEU A 17 -4.912 -7.155 -0.435 1.00 0.00 C ATOM 146 O LEU A 17 -5.571 -8.212 -0.713 1.00 0.00 O ATOM 147 CB LEU A 17 -6.335 -4.859 -0.326 1.00 0.00 C ATOM 148 CG LEU A 17 -7.002 -4.931 -1.768 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.074 -6.356 -2.340 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.412 -4.305 -1.851 1.00 0.00 C ATOM 0 H LEU A 17 -4.387 -4.653 1.328 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.469 -6.495 0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.122 -4.498 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.589 -4.068 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.322 -4.331 -2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.540 -6.330 -3.325 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.067 -6.765 -2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.666 -6.985 -1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.792 -4.397 -2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.082 -4.824 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.359 -3.251 -1.578 1.00 0.00 H new ATOM 151 N ARG A 18 -3.640 -6.976 -0.755 1.00 0.00 N ATOM 152 CA ARG A 18 -2.548 -7.849 -1.279 1.00 0.00 C ATOM 153 C ARG A 18 -2.141 -8.972 -0.209 1.00 0.00 C ATOM 154 O ARG A 18 -1.849 -10.134 -0.647 1.00 0.00 O ATOM 155 CB ARG A 18 -1.250 -7.152 -1.914 1.00 0.00 C ATOM 156 CG ARG A 18 -0.640 -7.626 -3.278 1.00 0.00 C ATOM 157 CD ARG A 18 0.311 -6.581 -3.916 1.00 0.00 C ATOM 158 NE ARG A 18 0.672 -6.878 -5.340 1.00 0.00 N ATOM 159 CZ ARG A 18 0.023 -6.526 -6.446 1.00 0.00 C ATOM 160 NH1 ARG A 18 -1.051 -5.786 -6.474 1.00 0.00 N ATOM 161 NH2 ARG A 18 0.491 -6.942 -7.577 1.00 0.00 N ATOM 0 H ARG A 18 -3.261 -6.037 -0.635 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.015 -8.298 -2.156 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.483 -6.093 -2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.456 -7.228 -1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.094 -8.557 -3.121 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.449 -7.845 -3.975 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.160 -5.599 -3.868 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.224 -6.526 -3.324 1.00 0.00 H new ATOM 0 HE ARG A 18 1.525 -7.420 -5.479 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.450 -5.434 -5.604 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.491 -5.560 -7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.331 -7.520 -7.600 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.020 -6.692 -8.447 1.00 0.00 H new ATOM 162 N MET A 19 -2.165 -8.655 1.075 1.00 0.00 N ATOM 163 CA MET A 19 -1.850 -9.354 2.354 1.00 0.00 C ATOM 164 C MET A 19 -2.996 -10.397 2.745 1.00 0.00 C ATOM 165 O MET A 19 -2.649 -11.436 3.414 1.00 0.00 O ATOM 166 CB MET A 19 -1.461 -8.269 3.442 1.00 0.00 C ATOM 167 CG MET A 19 -0.208 -8.406 4.369 1.00 0.00 C ATOM 168 SD MET A 19 -0.028 -9.986 5.216 1.00 0.00 S ATOM 169 CE MET A 19 1.597 -9.856 5.971 1.00 0.00 C ATOM 0 H MET A 19 -2.466 -7.708 1.306 1.00 0.00 H new ATOM 0 HA MET A 19 -0.974 -9.996 2.260 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.352 -7.323 2.911 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.324 -8.167 4.100 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.685 -8.233 3.769 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.246 -7.616 5.119 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.817 -10.771 6.520 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.348 -9.709 5.195 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.613 -9.009 6.657 1.00 0.00 H new