USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 10 SER OG : rot 38:sc= 0.349 USER MOD Single : A 11 GLN : amide:sc= 0.663 K(o=0.66,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -2.52 X(o=-2.5,f=-2.8!) USER MOD Single : A 23 ASN : amide:sc= -0.621 X(o=-0.62,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -5.997 7.148 -1.750 1.00 0.00 N ATOM 2 CA SER A 10 -4.876 6.823 -2.629 1.00 0.00 C ATOM 3 C SER A 10 -3.532 6.797 -1.865 1.00 0.00 C ATOM 4 O SER A 10 -2.607 6.096 -2.258 1.00 0.00 O ATOM 5 CB SER A 10 -4.825 7.864 -3.738 1.00 0.00 C ATOM 6 OG SER A 10 -6.115 8.038 -4.303 1.00 0.00 O ATOM 0 HA SER A 10 -5.028 5.825 -3.041 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.462 8.812 -3.341 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.121 7.551 -4.509 1.00 0.00 H new ATOM 0 HG SER A 10 -6.792 7.981 -3.597 1.00 0.00 H new ATOM 12 N GLN A 11 -3.468 7.535 -0.755 1.00 0.00 N ATOM 13 CA GLN A 11 -2.300 7.632 0.105 1.00 0.00 C ATOM 14 C GLN A 11 -1.855 6.252 0.595 1.00 0.00 C ATOM 15 O GLN A 11 -0.655 5.937 0.613 1.00 0.00 O ATOM 16 CB GLN A 11 -2.704 8.495 1.308 1.00 0.00 C ATOM 17 CG GLN A 11 -1.984 8.178 2.586 1.00 0.00 C ATOM 18 CD GLN A 11 -2.740 8.643 3.808 1.00 0.00 C ATOM 19 OE1 GLN A 11 -2.560 9.764 4.276 1.00 0.00 O ATOM 20 NE2 GLN A 11 -3.580 7.775 4.343 1.00 0.00 N ATOM 0 H GLN A 11 -4.254 8.096 -0.425 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.466 8.068 -0.445 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.529 9.542 1.060 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.775 8.381 1.474 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.822 7.102 2.651 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.000 8.648 2.571 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.699 6.854 3.921 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.110 8.026 5.178 1.00 0.00 H new ATOM 29 N ASP A 12 -2.828 5.424 0.920 1.00 0.00 N ATOM 30 CA ASP A 12 -2.568 4.128 1.520 1.00 0.00 C ATOM 31 C ASP A 12 -1.957 3.226 0.504 1.00 0.00 C ATOM 32 O ASP A 12 -0.981 2.528 0.774 1.00 0.00 O ATOM 33 CB ASP A 12 -3.853 3.501 2.031 1.00 0.00 C ATOM 34 CG ASP A 12 -4.662 4.427 2.897 1.00 0.00 C ATOM 35 OD1 ASP A 12 -4.128 4.949 3.906 1.00 0.00 O ATOM 36 OD2 ASP A 12 -5.852 4.641 2.576 1.00 0.00 O ATOM 0 H ASP A 12 -3.817 5.628 0.777 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.887 4.267 2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.459 3.187 1.181 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.610 2.603 2.599 1.00 0.00 H new ATOM 41 N TYR A 13 -2.510 3.284 -0.680 1.00 0.00 N ATOM 42 CA TYR A 13 -2.044 2.507 -1.796 1.00 0.00 C ATOM 43 C TYR A 13 -0.666 2.940 -2.187 1.00 0.00 C ATOM 44 O TYR A 13 0.237 2.116 -2.345 1.00 0.00 O ATOM 45 CB TYR A 13 -2.960 2.724 -2.981 1.00 0.00 C ATOM 46 CG TYR A 13 -2.493 2.053 -4.254 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.758 2.734 -5.237 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.800 0.745 -4.472 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.370 2.095 -6.388 1.00 0.00 C ATOM 50 CE2 TYR A 13 -2.411 0.093 -5.615 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.697 0.770 -6.574 1.00 0.00 C ATOM 52 OH TYR A 13 -1.335 0.122 -7.739 1.00 0.00 O ATOM 0 H TYR A 13 -3.308 3.881 -0.898 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.035 1.456 -1.507 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.954 2.353 -2.731 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.056 3.795 -3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.495 3.771 -5.086 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.365 0.206 -3.726 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.812 2.628 -7.143 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.665 -0.947 -5.760 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.643 -0.808 -7.705 1.00 0.00 H new ATOM 62 N LEU A 14 -0.522 4.241 -2.329 1.00 0.00 N ATOM 63 CA LEU A 14 0.682 4.850 -2.801 1.00 0.00 C ATOM 64 C LEU A 14 1.817 4.498 -1.874 1.00 0.00 C ATOM 65 O LEU A 14 2.857 4.116 -2.312 1.00 0.00 O ATOM 66 CB LEU A 14 0.476 6.353 -2.878 1.00 0.00 C ATOM 67 CG LEU A 14 1.238 7.127 -3.976 1.00 0.00 C ATOM 68 CD1 LEU A 14 2.742 7.034 -3.819 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.805 6.662 -5.361 1.00 0.00 C ATOM 0 H LEU A 14 -1.261 4.910 -2.112 1.00 0.00 H new ATOM 0 HA LEU A 14 0.932 4.483 -3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.589 6.539 -3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.753 6.779 -1.914 1.00 0.00 H new ATOM 0 HG LEU A 14 0.977 8.179 -3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.227 7.596 -4.617 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.033 7.449 -2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.049 5.990 -3.872 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.354 7.220 -6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.015 5.598 -5.470 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.264 6.835 -5.485 1.00 0.00 H new ATOM 81 N SER A 15 1.584 4.583 -0.598 1.00 0.00 N ATOM 82 CA SER A 15 2.607 4.225 0.353 1.00 0.00 C ATOM 83 C SER A 15 2.869 2.698 0.337 1.00 0.00 C ATOM 84 O SER A 15 4.023 2.264 0.433 1.00 0.00 O ATOM 85 CB SER A 15 2.236 4.712 1.764 1.00 0.00 C ATOM 86 OG SER A 15 3.273 4.437 2.705 1.00 0.00 O ATOM 0 H SER A 15 0.703 4.894 -0.189 1.00 0.00 H new ATOM 0 HA SER A 15 3.532 4.723 0.060 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.041 5.784 1.740 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.314 4.228 2.086 1.00 0.00 H new ATOM 0 HG SER A 15 3.005 4.761 3.590 1.00 0.00 H new ATOM 92 N ASP A 16 1.807 1.895 0.161 1.00 0.00 N ATOM 93 CA ASP A 16 1.936 0.424 0.204 1.00 0.00 C ATOM 94 C ASP A 16 2.803 -0.057 -0.901 1.00 0.00 C ATOM 95 O ASP A 16 3.799 -0.747 -0.683 1.00 0.00 O ATOM 96 CB ASP A 16 0.606 -0.300 0.011 1.00 0.00 C ATOM 97 CG ASP A 16 0.640 -1.742 0.532 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.891 -2.674 -0.257 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.431 -1.961 1.760 1.00 0.00 O ATOM 0 H ASP A 16 0.859 2.231 -0.011 1.00 0.00 H new ATOM 0 HA ASP A 16 2.347 0.208 1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.181 0.250 0.526 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.350 -0.306 -1.048 1.00 0.00 H new ATOM 104 N HIS A 17 2.438 0.305 -2.098 1.00 0.00 N ATOM 105 CA HIS A 17 3.124 -0.231 -3.207 1.00 0.00 C ATOM 106 C HIS A 17 4.516 0.383 -3.334 1.00 0.00 C ATOM 107 O HIS A 17 5.416 -0.245 -3.816 1.00 0.00 O ATOM 108 CB HIS A 17 2.318 -0.163 -4.526 1.00 0.00 C ATOM 109 CG HIS A 17 2.239 1.180 -5.203 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.102 1.333 -6.557 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.274 2.430 -4.697 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.058 2.630 -6.819 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.156 3.345 -5.724 1.00 0.00 N ATOM 0 H HIS A 17 1.684 0.956 -2.315 1.00 0.00 H new ATOM 0 HA HIS A 17 3.247 -1.297 -3.015 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.755 -0.873 -5.228 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.302 -0.501 -4.322 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.044 0.580 -7.243 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.378 2.677 -3.651 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.954 3.047 -7.810 1.00 0.00 H new ATOM 121 N LEU A 18 4.664 1.611 -2.854 1.00 0.00 N ATOM 122 CA LEU A 18 5.920 2.332 -2.908 1.00 0.00 C ATOM 123 C LEU A 18 6.922 1.726 -1.964 1.00 0.00 C ATOM 124 O LEU A 18 8.091 1.535 -2.344 1.00 0.00 O ATOM 125 CB LEU A 18 5.680 3.828 -2.602 1.00 0.00 C ATOM 126 CG LEU A 18 6.870 4.814 -2.555 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.619 4.685 -1.248 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.806 4.602 -3.739 1.00 0.00 C ATOM 0 H LEU A 18 3.907 2.135 -2.414 1.00 0.00 H new ATOM 0 HA LEU A 18 6.334 2.253 -3.913 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.980 4.202 -3.349 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.176 3.883 -1.637 1.00 0.00 H new ATOM 0 HG LEU A 18 6.471 5.826 -2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.452 5.387 -1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.946 4.906 -0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.999 3.669 -1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.633 5.309 -3.680 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.196 3.584 -3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.259 4.761 -4.668 1.00 0.00 H new ATOM 140 N TRP A 19 6.484 1.420 -0.737 1.00 0.00 N ATOM 141 CA TRP A 19 7.389 0.867 0.243 1.00 0.00 C ATOM 142 C TRP A 19 7.915 -0.434 -0.305 1.00 0.00 C ATOM 143 O TRP A 19 9.120 -0.732 -0.239 1.00 0.00 O ATOM 144 CB TRP A 19 6.710 0.671 1.661 1.00 0.00 C ATOM 145 CG TRP A 19 6.124 -0.708 1.956 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.828 -1.021 2.025 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.839 -1.940 2.202 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.670 -2.363 2.274 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.901 -2.937 2.385 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.177 -2.277 2.266 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.267 -4.251 2.625 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.533 -3.579 2.501 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.580 -4.549 2.676 1.00 0.00 C ATOM 0 H TRP A 19 5.524 1.548 -0.415 1.00 0.00 H new ATOM 0 HA TRP A 19 8.207 1.567 0.414 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.451 0.897 2.427 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.913 1.408 1.762 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.017 -0.318 1.902 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.778 -2.850 2.361 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.936 -1.521 2.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.519 -5.017 2.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.579 -3.845 2.549 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.887 -5.568 2.858 1.00 0.00 H new ATOM 164 N ARG A 20 7.011 -1.183 -0.899 1.00 0.00 N ATOM 165 CA ARG A 20 7.320 -2.464 -1.401 1.00 0.00 C ATOM 166 C ARG A 20 8.214 -2.322 -2.618 1.00 0.00 C ATOM 167 O ARG A 20 9.159 -3.044 -2.770 1.00 0.00 O ATOM 168 CB ARG A 20 6.055 -3.201 -1.753 1.00 0.00 C ATOM 169 CG ARG A 20 6.236 -4.685 -1.798 1.00 0.00 C ATOM 170 CD ARG A 20 5.628 -5.330 -0.583 1.00 0.00 C ATOM 171 NE ARG A 20 4.222 -4.954 -0.374 1.00 0.00 N ATOM 172 CZ ARG A 20 3.496 -5.307 0.695 1.00 0.00 C ATOM 173 NH1 ARG A 20 3.960 -6.226 1.554 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.301 -4.759 0.901 1.00 0.00 N ATOM 0 H ARG A 20 6.041 -0.900 -1.038 1.00 0.00 H new ATOM 0 HA ARG A 20 7.846 -3.038 -0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.284 -2.957 -1.023 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.697 -2.855 -2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.773 -5.086 -2.699 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.298 -4.926 -1.851 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.698 -6.413 -0.681 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.207 -5.051 0.297 1.00 0.00 H new ATOM 0 HE ARG A 20 3.769 -4.387 -1.091 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.869 -6.660 1.395 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.404 -6.491 2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.936 -4.069 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.750 -5.029 1.716 1.00 0.00 H new ATOM 188 N ALA A 21 7.925 -1.323 -3.432 1.00 0.00 N ATOM 189 CA ALA A 21 8.677 -1.025 -4.640 1.00 0.00 C ATOM 190 C ALA A 21 10.124 -0.664 -4.338 1.00 0.00 C ATOM 191 O ALA A 21 10.994 -0.843 -5.176 1.00 0.00 O ATOM 192 CB ALA A 21 7.999 0.098 -5.436 1.00 0.00 C ATOM 0 H ALA A 21 7.147 -0.684 -3.270 1.00 0.00 H new ATOM 0 HA ALA A 21 8.687 -1.931 -5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.577 0.306 -6.336 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.992 -0.211 -5.715 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.946 0.998 -4.823 1.00 0.00 H new ATOM 198 N LEU A 22 10.388 -0.147 -3.148 1.00 0.00 N ATOM 199 CA LEU A 22 11.751 0.203 -2.807 1.00 0.00 C ATOM 200 C LEU A 22 12.453 -0.988 -2.154 1.00 0.00 C ATOM 201 O LEU A 22 13.647 -1.203 -2.355 1.00 0.00 O ATOM 202 CB LEU A 22 11.772 1.456 -1.897 1.00 0.00 C ATOM 203 CG LEU A 22 11.499 1.267 -0.393 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.801 1.067 0.379 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.704 2.419 0.183 1.00 0.00 C ATOM 0 H LEU A 22 9.695 0.035 -2.422 1.00 0.00 H new ATOM 0 HA LEU A 22 12.298 0.450 -3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.749 1.927 -2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.035 2.161 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 22 10.895 0.366 -0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.580 0.936 1.438 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.314 0.182 0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.440 1.940 0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.533 2.247 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.260 3.347 0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.746 2.493 -0.332 1.00 0.00 H new ATOM 217 N ASN A 23 11.686 -1.794 -1.426 1.00 0.00 N ATOM 218 CA ASN A 23 12.236 -2.967 -0.718 1.00 0.00 C ATOM 219 C ASN A 23 12.367 -4.156 -1.630 1.00 0.00 C ATOM 220 O ASN A 23 13.208 -5.033 -1.416 1.00 0.00 O ATOM 221 CB ASN A 23 11.407 -3.333 0.538 1.00 0.00 C ATOM 222 CG ASN A 23 11.694 -2.426 1.722 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.523 -2.742 2.576 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.033 -1.303 1.790 1.00 0.00 N ATOM 0 H ASN A 23 10.682 -1.665 -1.305 1.00 0.00 H new ATOM 0 HA ASN A 23 13.234 -2.685 -0.384 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.346 -3.279 0.295 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.618 -4.365 0.818 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.197 -0.661 2.565 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.352 -1.067 1.068 1.00 0.00 H new ATOM 231 N ALA A 24 11.560 -4.177 -2.642 1.00 0.00 N ATOM 232 CA ALA A 24 11.548 -5.235 -3.604 1.00 0.00 C ATOM 233 C ALA A 24 11.450 -4.632 -4.985 1.00 0.00 C ATOM 234 O ALA A 24 10.331 -4.485 -5.517 1.00 0.00 O ATOM 235 CB ALA A 24 10.381 -6.182 -3.338 1.00 0.00 C ATOM 236 OXT ALA A 24 12.496 -4.253 -5.540 1.00 0.00 O ATOM 0 H ALA A 24 10.876 -3.444 -2.828 1.00 0.00 H new ATOM 0 HA ALA A 24 12.467 -5.816 -3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.385 -6.982 -4.078 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.480 -6.610 -2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.443 -5.631 -3.405 1.00 0.00 H new TER 242 ALA A 24