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= 0 X(o=0,f=-0.25) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.257 K(o=-0.26,f=-1.4) USER MOD Single : A 14 GLN : amide:sc= -0.456 X(o=-0.46,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N HIS A 7 0.931 10.448 0.264 1.00 0.00 N ATOM 59 CA HIS A 7 -0.277 9.831 0.883 1.00 0.00 C ATOM 60 C HIS A 7 -0.083 8.393 1.516 1.00 0.00 C ATOM 61 O HIS A 7 -0.659 7.337 1.123 1.00 0.00 O ATOM 62 CB HIS A 7 -1.461 9.886 -0.223 1.00 0.00 C ATOM 63 CG HIS A 7 -0.930 10.186 -1.631 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.459 11.573 -1.694 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.669 9.588 -2.852 1.00 0.00 C ATOM 66 CE1 HIS A 7 0.060 11.609 -2.933 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.022 10.488 -3.695 1.00 0.00 N ATOM 0 HA HIS A 7 -0.533 10.415 1.767 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.991 8.933 -0.232 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.185 10.650 0.060 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.929 8.573 -3.112 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.529 12.505 -3.312 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.309 10.341 -4.649 1.00 0.00 H new ATOM 68 N PRO A 8 0.817 8.554 2.522 1.00 0.00 N ATOM 69 CA PRO A 8 1.122 7.251 3.320 1.00 0.00 C ATOM 70 C PRO A 8 0.072 6.245 3.988 1.00 0.00 C ATOM 71 O PRO A 8 0.419 5.029 4.149 1.00 0.00 O ATOM 72 CB PRO A 8 2.235 7.755 4.314 1.00 0.00 C ATOM 73 CG PRO A 8 2.306 9.318 4.455 1.00 0.00 C ATOM 74 CD PRO A 8 1.608 9.698 3.116 1.00 0.00 C ATOM 0 HA PRO A 8 1.329 6.500 2.557 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.054 7.320 5.297 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.204 7.387 3.976 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.774 9.689 5.331 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.328 9.692 4.521 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.942 10.544 3.286 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.361 10.024 2.399 1.00 0.00 H new ATOM 75 N GLN A 9 -1.148 6.708 4.223 1.00 0.00 N ATOM 76 CA GLN A 9 -2.451 6.128 4.661 1.00 0.00 C ATOM 77 C GLN A 9 -3.318 5.323 3.588 1.00 0.00 C ATOM 78 O GLN A 9 -4.138 4.440 4.047 1.00 0.00 O ATOM 79 CB GLN A 9 -3.445 7.284 5.103 1.00 0.00 C ATOM 80 CG GLN A 9 -4.809 6.875 5.813 1.00 0.00 C ATOM 81 CD GLN A 9 -4.813 6.404 7.276 1.00 0.00 C ATOM 82 OE1 GLN A 9 -3.744 6.366 7.912 1.00 0.00 O ATOM 83 NE2 GLN A 9 -5.904 6.041 7.906 1.00 0.00 N ATOM 0 H GLN A 9 -1.289 7.709 4.085 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.118 5.437 5.435 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.904 7.947 5.778 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.694 7.866 4.216 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.476 7.735 5.749 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.257 6.080 5.217 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.802 6.057 7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.855 5.742 8.880 1.00 0.00 H new ATOM 84 N SER A 10 -3.282 5.674 2.312 1.00 0.00 N ATOM 85 CA SER A 10 -3.918 5.162 1.062 1.00 0.00 C ATOM 86 C SER A 10 -3.243 3.854 0.446 1.00 0.00 C ATOM 87 O SER A 10 -3.996 3.016 -0.155 1.00 0.00 O ATOM 88 CB SER A 10 -4.089 6.180 -0.137 1.00 0.00 C ATOM 89 OG SER A 10 -5.184 5.942 -1.059 1.00 0.00 O ATOM 0 H SER A 10 -2.700 6.475 2.066 1.00 0.00 H new ATOM 0 HA SER A 10 -4.904 4.940 1.470 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.212 7.178 0.283 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.161 6.187 -0.709 1.00 0.00 H new ATOM 0 HG SER A 10 -5.185 6.636 -1.751 1.00 0.00 H new ATOM 90 N TRP A 11 -1.925 3.753 0.493 1.00 0.00 N ATOM 91 CA TRP A 11 -0.958 2.635 0.293 1.00 0.00 C ATOM 92 C TRP A 11 -1.291 1.566 1.430 1.00 0.00 C ATOM 93 O TRP A 11 -1.074 0.337 1.149 1.00 0.00 O ATOM 94 CB TRP A 11 0.511 3.063 0.648 1.00 0.00 C ATOM 95 CG TRP A 11 1.503 4.338 0.599 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.298 5.424 -0.296 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.649 4.631 1.327 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.337 6.362 -0.234 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.140 5.862 0.809 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.317 4.005 2.423 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.288 6.500 1.361 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.515 4.614 2.902 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.973 5.829 2.370 1.00 0.00 C ATOM 0 H TRP A 11 -1.397 4.598 0.711 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.033 2.296 -0.740 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.564 2.791 1.702 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.089 2.321 0.097 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.441 5.515 -0.947 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.477 7.198 -0.802 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.929 3.103 2.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.614 7.468 1.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.079 4.132 3.687 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.886 6.257 2.756 1.00 0.00 H new ATOM 104 N VAL A 12 -1.635 2.015 2.631 1.00 0.00 N ATOM 105 CA VAL A 12 -1.717 1.369 3.980 1.00 0.00 C ATOM 106 C VAL A 12 -2.790 0.207 3.726 1.00 0.00 C ATOM 107 O VAL A 12 -2.573 -0.945 4.225 1.00 0.00 O ATOM 108 CB VAL A 12 -2.303 2.093 5.272 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.566 1.431 5.921 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.355 2.271 6.494 1.00 0.00 C ATOM 0 H VAL A 12 -1.910 2.994 2.716 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.673 1.199 4.243 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.516 3.046 4.787 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.874 2.011 6.791 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.378 1.408 5.195 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.326 0.414 6.229 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.889 2.778 7.298 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.021 1.293 6.841 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.490 2.866 6.200 1.00 0.00 H new ATOM 111 N HIS A 13 -3.913 0.555 3.117 1.00 0.00 N ATOM 112 CA HIS A 13 -5.121 -0.162 2.630 1.00 0.00 C ATOM 113 C HIS A 13 -4.850 -1.269 1.510 1.00 0.00 C ATOM 114 O HIS A 13 -5.450 -2.390 1.603 1.00 0.00 O ATOM 115 CB HIS A 13 -6.216 0.937 2.144 1.00 0.00 C ATOM 116 CG HIS A 13 -7.448 0.205 1.582 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.751 -0.935 2.464 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.305 0.154 0.502 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.723 -1.539 1.760 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.129 -0.962 0.600 1.00 0.00 N ATOM 0 H HIS A 13 -4.033 1.546 2.905 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.506 -0.743 3.468 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.506 1.574 2.980 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.785 1.587 1.382 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.332 0.875 -0.302 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.169 -2.459 2.108 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.859 -1.271 -0.042 1.00 0.00 H new ATOM 121 N GLN A 14 -4.098 -0.911 0.476 1.00 0.00 N ATOM 122 CA GLN A 14 -3.401 -1.637 -0.620 1.00 0.00 C ATOM 123 C GLN A 14 -2.299 -2.710 -0.181 1.00 0.00 C ATOM 124 O GLN A 14 -1.917 -3.562 -1.048 1.00 0.00 O ATOM 125 CB GLN A 14 -2.559 -0.616 -1.492 1.00 0.00 C ATOM 126 CG GLN A 14 -2.161 -0.972 -2.981 1.00 0.00 C ATOM 127 CD GLN A 14 -2.676 -0.120 -4.154 1.00 0.00 C ATOM 128 OE1 GLN A 14 -2.189 -0.268 -5.286 1.00 0.00 O ATOM 129 NE2 GLN A 14 -3.617 0.781 -4.008 1.00 0.00 N ATOM 0 H GLN A 14 -3.923 0.086 0.354 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.224 -2.142 -1.125 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.119 0.319 -1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.634 -0.416 -0.951 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.072 -0.965 -3.033 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.483 -1.997 -3.163 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.041 0.931 -3.093 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.925 1.332 -4.810 1.00 0.00 H new ATOM 130 N ILE A 15 -1.754 -2.564 1.018 1.00 0.00 N ATOM 131 CA ILE A 15 -0.693 -3.254 1.804 1.00 0.00 C ATOM 132 C ILE A 15 -1.335 -4.564 2.457 1.00 0.00 C ATOM 133 O ILE A 15 -0.656 -5.648 2.407 1.00 0.00 O ATOM 134 CB ILE A 15 0.189 -2.617 2.988 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.469 -1.815 2.523 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.652 -3.631 4.084 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.832 -2.081 3.202 1.00 0.00 C ATOM 0 H ILE A 15 -2.114 -1.801 1.592 1.00 0.00 H new ATOM 0 HA ILE A 15 0.042 -3.306 1.001 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.533 -1.921 3.415 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.597 -1.997 1.456 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.249 -0.754 2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.240 -3.108 4.838 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.222 -4.083 4.554 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.261 -4.410 3.625 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.592 -1.441 2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.756 -1.864 4.267 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.110 -3.126 3.064 1.00 0.00 H new ATOM 138 N ALA A 16 -2.567 -4.502 2.939 1.00 0.00 N ATOM 139 CA ALA A 16 -3.613 -5.499 3.306 1.00 0.00 C ATOM 140 C ALA A 16 -4.279 -6.288 2.085 1.00 0.00 C ATOM 141 O ALA A 16 -4.382 -7.556 2.170 1.00 0.00 O ATOM 142 CB ALA A 16 -4.794 -4.649 3.899 1.00 0.00 C ATOM 0 H ALA A 16 -2.943 -3.572 3.123 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.135 -6.233 3.954 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.607 -5.312 4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.443 -4.096 4.770 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.153 -3.949 3.145 1.00 0.00 H new ATOM 143 N LEU A 17 -4.706 -5.577 1.052 1.00 0.00 N ATOM 144 CA LEU A 17 -5.485 -5.840 -0.198 1.00 0.00 C ATOM 145 C LEU A 17 -4.602 -6.798 -1.122 1.00 0.00 C ATOM 146 O LEU A 17 -5.168 -7.811 -1.653 1.00 0.00 O ATOM 147 CB LEU A 17 -6.086 -4.540 -0.952 1.00 0.00 C ATOM 148 CG LEU A 17 -5.907 -4.093 -2.471 1.00 0.00 C ATOM 149 CD1 LEU A 17 -4.926 -4.968 -3.270 1.00 0.00 C ATOM 150 CD2 LEU A 17 -7.226 -4.000 -3.273 1.00 0.00 C ATOM 0 H LEU A 17 -4.470 -4.585 1.059 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.413 -6.341 0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.164 -4.605 -0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.735 -3.690 -0.367 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.491 -3.091 -2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.860 -4.599 -4.293 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.941 -4.928 -2.805 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.281 -5.998 -3.278 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.009 -3.689 -4.295 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.714 -4.975 -3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.886 -3.270 -2.804 1.00 0.00 H new ATOM 151 N ARG A 18 -3.303 -6.554 -1.207 1.00 0.00 N ATOM 152 CA ARG A 18 -2.114 -7.292 -1.716 1.00 0.00 C ATOM 153 C ARG A 18 -1.862 -8.623 -0.857 1.00 0.00 C ATOM 154 O ARG A 18 -1.627 -9.704 -1.491 1.00 0.00 O ATOM 155 CB ARG A 18 -0.746 -6.486 -1.949 1.00 0.00 C ATOM 156 CG ARG A 18 -0.212 -6.129 -3.377 1.00 0.00 C ATOM 157 CD ARG A 18 1.303 -5.792 -3.387 1.00 0.00 C ATOM 158 NE ARG A 18 1.799 -5.259 -4.696 1.00 0.00 N ATOM 159 CZ ARG A 18 3.017 -5.357 -5.222 1.00 0.00 C ATOM 160 NH1 ARG A 18 3.995 -6.047 -4.705 1.00 0.00 N ATOM 161 NH2 ARG A 18 3.248 -4.723 -6.324 1.00 0.00 N ATOM 0 H ARG A 18 -2.981 -5.654 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.409 -7.527 -2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.843 -5.545 -1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.040 -7.058 -1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.397 -6.967 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.771 -5.278 -3.767 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.507 -5.059 -2.607 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.866 -6.690 -3.135 1.00 0.00 H new ATOM 0 HE ARG A 18 1.113 -4.755 -5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.853 -6.561 -3.836 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.903 -6.073 -5.170 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.509 -4.172 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.170 -4.774 -6.758 1.00 0.00 H new ATOM 162 N MET A 19 -2.034 -8.548 0.454 1.00 0.00 N ATOM 163 CA MET A 19 -1.911 -9.518 1.584 1.00 0.00 C ATOM 164 C MET A 19 -3.104 -10.583 1.523 1.00 0.00 C ATOM 165 O MET A 19 -2.842 -11.784 1.886 1.00 0.00 O ATOM 166 CB MET A 19 -1.684 -8.738 2.943 1.00 0.00 C ATOM 167 CG MET A 19 -0.293 -8.688 3.669 1.00 0.00 C ATOM 168 SD MET A 19 0.172 -10.160 4.594 1.00 0.00 S ATOM 169 CE MET A 19 0.250 -9.564 6.288 1.00 0.00 C ATOM 0 H MET A 19 -2.315 -7.646 0.837 1.00 0.00 H new ATOM 0 HA MET A 19 -1.019 -10.139 1.501 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.977 -7.704 2.761 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.395 -9.149 3.660 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.477 -8.495 2.922 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.293 -7.839 4.353 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.528 -10.384 6.950 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.994 -8.771 6.361 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.725 -9.175 6.582 1.00 0.00 H new