USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 hydrogens (2 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 Set 1.1: A 1 GLY N :NH3+ -112:sc= 0.99 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.832 USER MOD Single : A 5 ASN : amide:sc= 0.0214 K(o=0.021,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.088 -15.549 2.706 1.00 0.00 N ATOM 2 CA GLY A 1 4.021 -15.006 3.699 1.00 0.00 C ATOM 3 C GLY A 1 4.778 -13.802 3.167 1.00 0.00 C ATOM 4 O GLY A 1 4.404 -13.223 2.149 1.00 0.00 O ATOM 0 H1 GLY A 1 2.111 -15.388 3.023 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.238 -15.075 1.793 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.252 -16.570 2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.471 -14.721 4.596 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.730 -15.780 3.992 1.00 0.00 H new ATOM 10 N CYS A 2 5.878 -13.447 3.837 1.00 0.00 N ATOM 11 CA CYS A 2 6.800 -12.374 3.472 1.00 0.00 C ATOM 12 C CYS A 2 7.101 -12.403 1.969 1.00 0.00 C ATOM 13 O CYS A 2 7.006 -11.386 1.292 1.00 0.00 O ATOM 14 CB CYS A 2 8.091 -12.555 4.294 1.00 0.00 C ATOM 15 SG CYS A 2 9.192 -11.144 4.622 1.00 0.00 S ATOM 0 H CYS A 2 6.162 -13.926 4.692 1.00 0.00 H new ATOM 0 HA CYS A 2 6.352 -11.405 3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.800 -12.966 5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.687 -13.316 3.791 1.00 0.00 H new ATOM 20 N CYS A 3 7.447 -13.574 1.431 1.00 0.00 N ATOM 21 CA CYS A 3 7.913 -13.707 0.063 1.00 0.00 C ATOM 22 C CYS A 3 6.829 -13.437 -0.982 1.00 0.00 C ATOM 23 O CYS A 3 7.165 -13.015 -2.092 1.00 0.00 O ATOM 24 CB CYS A 3 8.465 -15.115 -0.141 1.00 0.00 C ATOM 25 SG CYS A 3 9.821 -15.571 0.967 1.00 0.00 S ATOM 0 H CYS A 3 7.409 -14.457 1.940 1.00 0.00 H new ATOM 0 HA CYS A 3 8.685 -12.951 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.653 -15.830 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.810 -15.208 -1.171 1.00 0.00 H new ATOM 30 N SER A 4 5.558 -13.717 -0.685 1.00 0.00 N ATOM 31 CA SER A 4 4.454 -13.445 -1.592 1.00 0.00 C ATOM 32 C SER A 4 3.935 -12.020 -1.449 1.00 0.00 C ATOM 33 O SER A 4 3.418 -11.436 -2.404 1.00 0.00 O ATOM 34 CB SER A 4 3.361 -14.491 -1.365 1.00 0.00 C ATOM 35 OG SER A 4 3.021 -14.615 -0.001 1.00 0.00 O ATOM 0 H SER A 4 5.270 -14.141 0.197 1.00 0.00 H new ATOM 0 HA SER A 4 4.806 -13.522 -2.621 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.474 -14.218 -1.936 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.699 -15.456 -1.743 1.00 0.00 H new ATOM 0 HG SER A 4 2.319 -15.291 0.101 1.00 0.00 H new ATOM 41 N ASN A 5 4.110 -11.457 -0.264 1.00 0.00 N ATOM 42 CA ASN A 5 3.599 -10.161 0.144 1.00 0.00 C ATOM 43 C ASN A 5 4.558 -9.067 -0.330 1.00 0.00 C ATOM 44 O ASN A 5 5.768 -9.234 -0.188 1.00 0.00 O ATOM 45 CB ASN A 5 3.516 -10.128 1.675 1.00 0.00 C ATOM 46 CG ASN A 5 2.909 -8.823 2.148 1.00 0.00 C ATOM 47 OD1 ASN A 5 3.607 -7.861 2.432 1.00 0.00 O ATOM 48 ND2 ASN A 5 1.598 -8.748 2.226 1.00 0.00 N ATOM 0 H ASN A 5 4.640 -11.917 0.476 1.00 0.00 H new ATOM 0 HA ASN A 5 2.613 -9.994 -0.290 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.915 -10.965 2.030 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.512 -10.248 2.101 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.154 -7.880 2.526 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.026 -9.558 1.986 1.00 0.00 H new ATOM 55 N PRO A 6 4.086 -7.917 -0.834 1.00 0.00 N ATOM 56 CA PRO A 6 4.962 -6.881 -1.382 1.00 0.00 C ATOM 57 C PRO A 6 5.764 -6.081 -0.346 1.00 0.00 C ATOM 58 O PRO A 6 6.354 -5.041 -0.646 1.00 0.00 O ATOM 59 CB PRO A 6 4.077 -6.041 -2.300 1.00 0.00 C ATOM 60 CG PRO A 6 2.704 -6.175 -1.653 1.00 0.00 C ATOM 61 CD PRO A 6 2.694 -7.580 -1.068 1.00 0.00 C ATOM 0 HA PRO A 6 5.780 -7.334 -1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.406 -5.003 -2.341 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.081 -6.418 -3.323 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.555 -5.422 -0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.906 -6.044 -2.384 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.122 -7.614 -0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.230 -8.287 -1.755 1.00 0.00 H new ATOM 69 N ARG A 7 5.856 -6.609 0.865 1.00 0.00 N ATOM 70 CA ARG A 7 6.886 -6.272 1.830 1.00 0.00 C ATOM 71 C ARG A 7 8.212 -6.877 1.382 1.00 0.00 C ATOM 72 O ARG A 7 9.235 -6.199 1.478 1.00 0.00 O ATOM 73 CB ARG A 7 6.473 -6.788 3.218 1.00 0.00 C ATOM 74 CG ARG A 7 7.415 -6.304 4.334 1.00 0.00 C ATOM 75 CD ARG A 7 6.875 -6.627 5.734 1.00 0.00 C ATOM 76 NE ARG A 7 5.606 -5.927 6.005 1.00 0.00 N ATOM 77 CZ ARG A 7 5.094 -5.579 7.192 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.752 -5.775 8.329 1.00 0.00 N ATOM 79 NH2 ARG A 7 3.899 -5.007 7.227 1.00 0.00 N ATOM 0 H ARG A 7 5.195 -7.304 1.212 1.00 0.00 H new ATOM 0 HA ARG A 7 7.008 -5.191 1.893 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.457 -6.458 3.437 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.459 -7.878 3.207 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.393 -6.769 4.208 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.560 -5.228 4.242 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.724 -7.703 5.826 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.614 -6.343 6.483 1.00 0.00 H new ATOM 0 HE ARG A 7 5.050 -5.677 5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.678 -6.203 8.315 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.332 -5.497 9.216 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.388 -4.840 6.360 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.490 -4.734 8.121 1.00 0.00 H new ATOM 93 N CYS A 8 8.213 -8.133 0.923 1.00 0.00 N ATOM 94 CA CYS A 8 9.423 -8.928 0.716 1.00 0.00 C ATOM 95 C CYS A 8 9.436 -9.672 -0.619 1.00 0.00 C ATOM 96 O CYS A 8 10.348 -10.466 -0.878 1.00 0.00 O ATOM 97 CB CYS A 8 9.647 -9.903 1.885 1.00 0.00 C ATOM 98 SG CYS A 8 8.690 -9.611 3.400 1.00 0.00 S ATOM 0 H CYS A 8 7.357 -8.632 0.681 1.00 0.00 H new ATOM 0 HA CYS A 8 10.250 -8.219 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.424 -10.910 1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.706 -9.883 2.144 1.00 0.00 H new ATOM 103 N ALA A 9 8.463 -9.386 -1.479 1.00 0.00 N ATOM 104 CA ALA A 9 8.332 -9.912 -2.830 1.00 0.00 C ATOM 105 C ALA A 9 9.453 -9.439 -3.763 1.00 0.00 C ATOM 106 O ALA A 9 9.459 -9.833 -4.926 1.00 0.00 O ATOM 107 CB ALA A 9 6.953 -9.572 -3.408 1.00 0.00 C ATOM 0 H ALA A 9 7.706 -8.747 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 9 8.427 -10.996 -2.760 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.873 -9.973 -4.418 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.177 -10.011 -2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.827 -8.490 -3.436 1.00 0.00 H new ATOM 113 N TRP A 10 10.426 -8.660 -3.284 1.00 0.00 N ATOM 114 CA TRP A 10 11.663 -8.373 -3.967 1.00 0.00 C ATOM 115 C TRP A 10 12.362 -9.678 -4.368 1.00 0.00 C ATOM 116 O TRP A 10 12.702 -9.878 -5.535 1.00 0.00 O ATOM 117 CB TRP A 10 12.557 -7.633 -2.967 1.00 0.00 C ATOM 118 CG TRP A 10 12.296 -6.208 -2.610 1.00 0.00 C ATOM 119 CD1 TRP A 10 11.246 -5.436 -2.970 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.166 -5.354 -1.817 1.00 0.00 C ATOM 121 NE1 TRP A 10 11.416 -4.163 -2.458 1.00 0.00 N ATOM 122 CE2 TRP A 10 12.596 -4.052 -1.755 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.402 -5.553 -1.162 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.233 -2.994 -1.093 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.062 -4.491 -0.520 1.00 0.00 C ATOM 126 CH2 TRP A 10 14.482 -3.211 -0.489 1.00 0.00 C ATOM 0 H TRP A 10 10.359 -8.201 -2.376 1.00 0.00 H new ATOM 0 HA TRP A 10 11.475 -7.785 -4.865 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.537 -8.203 -2.038 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.576 -7.684 -3.351 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.406 -5.763 -3.565 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.750 -3.401 -2.585 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.847 -6.537 -1.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.768 -2.020 -1.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.019 -4.659 -0.048 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.996 -2.396 -0.002 1.00 0.00 H new ATOM 137 N ARG A 11 12.592 -10.560 -3.389 1.00 0.00 N ATOM 138 CA ARG A 11 13.561 -11.654 -3.459 1.00 0.00 C ATOM 139 C ARG A 11 13.427 -12.540 -2.220 1.00 0.00 C ATOM 140 O ARG A 11 14.413 -12.794 -1.523 1.00 0.00 O ATOM 141 CB ARG A 11 15.004 -11.116 -3.621 1.00 0.00 C ATOM 142 CG ARG A 11 15.430 -10.058 -2.580 1.00 0.00 C ATOM 143 CD ARG A 11 16.838 -10.303 -2.024 1.00 0.00 C ATOM 144 NE ARG A 11 16.851 -11.306 -0.943 1.00 0.00 N ATOM 145 CZ ARG A 11 17.894 -11.534 -0.133 1.00 0.00 C ATOM 146 NH1 ARG A 11 19.097 -11.066 -0.433 1.00 0.00 N ATOM 147 NH2 ARG A 11 17.758 -12.233 0.985 1.00 0.00 N ATOM 0 H ARG A 11 12.093 -10.529 -2.500 1.00 0.00 H new ATOM 0 HA ARG A 11 13.348 -12.258 -4.341 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.696 -11.956 -3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.104 -10.684 -4.617 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.392 -9.069 -3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.715 -10.056 -1.757 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.491 -10.635 -2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.246 -9.364 -1.649 1.00 0.00 H new ATOM 0 HE ARG A 11 16.009 -11.864 -0.802 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.236 -10.526 -1.287 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.884 -11.245 0.191 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.846 -12.609 1.243 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.565 -12.395 1.587 1.00 0.00 H new ATOM 161 N CYS A 12 12.201 -12.977 -1.928 1.00 0.00 N ATOM 162 CA CYS A 12 11.832 -13.771 -0.765 1.00 0.00 C ATOM 163 C CYS A 12 12.421 -13.191 0.527 1.00 0.00 C ATOM 164 O CYS A 12 13.133 -13.854 1.277 1.00 0.00 O ATOM 165 CB CYS A 12 12.187 -15.247 -1.009 1.00 0.00 C ATOM 166 SG CYS A 12 11.100 -16.523 -0.297 1.00 0.00 S ATOM 0 H CYS A 12 11.402 -12.774 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 12 10.752 -13.726 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.226 -15.406 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.193 -15.415 -0.625 1.00 0.00 H new HETATM 171 N NH2 A 13 12.165 -11.920 0.792 1.00 0.00 N TER 174 NH2 A 13