USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 93 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 11 GLN : amide:sc= -0.0489 K(o=-0.049,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -1.494 -1.588 12.320 1.00 0.00 N ATOM 8 CA CYS A 2 -1.850 -0.262 11.729 1.00 0.00 C ATOM 9 C CYS A 2 -3.113 -0.378 10.874 1.00 0.00 C ATOM 10 O CYS A 2 -3.664 -1.447 10.699 1.00 0.00 O ATOM 11 CB CYS A 2 -0.657 0.120 10.851 1.00 0.00 C ATOM 12 SG CYS A 2 -0.463 1.918 10.848 1.00 0.00 S ATOM 0 HA CYS A 2 -2.051 0.483 12.499 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.250 -0.354 11.225 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.809 -0.242 9.834 1.00 0.00 H new ATOM 17 N ARG A 3 -3.562 0.718 10.330 1.00 0.00 N ATOM 18 CA ARG A 3 -4.775 0.686 9.471 1.00 0.00 C ATOM 19 C ARG A 3 -4.432 1.240 8.085 1.00 0.00 C ATOM 20 O ARG A 3 -4.162 0.503 7.159 1.00 0.00 O ATOM 21 CB ARG A 3 -5.799 1.577 10.188 1.00 0.00 C ATOM 22 CG ARG A 3 -6.319 0.866 11.443 1.00 0.00 C ATOM 23 CD ARG A 3 -7.561 0.042 11.093 1.00 0.00 C ATOM 24 NE ARG A 3 -7.553 -1.096 12.057 1.00 0.00 N ATOM 25 CZ ARG A 3 -8.451 -1.162 13.002 1.00 0.00 C ATOM 26 NH1 ARG A 3 -9.661 -1.570 12.728 1.00 0.00 N ATOM 27 NH2 ARG A 3 -8.141 -0.819 14.222 1.00 0.00 N ATOM 0 H ARG A 3 -3.138 1.639 10.445 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.165 -0.321 9.325 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.340 2.527 10.461 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.628 1.805 9.518 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.544 0.218 11.853 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.562 1.598 12.213 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.470 0.636 11.191 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.522 -0.313 10.063 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.844 -1.825 11.978 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.905 -1.838 11.775 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.362 -1.621 13.467 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.197 -0.499 14.438 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.843 -0.871 14.960 1.00 0.00 H new ATOM 41 N TRP A 4 -4.443 2.531 7.948 1.00 0.00 N ATOM 42 CA TRP A 4 -4.127 3.167 6.628 1.00 0.00 C ATOM 43 C TRP A 4 -2.628 3.472 6.487 1.00 0.00 C ATOM 44 O TRP A 4 -2.065 4.205 7.275 1.00 0.00 O ATOM 45 CB TRP A 4 -4.912 4.475 6.634 1.00 0.00 C ATOM 46 CG TRP A 4 -5.254 4.838 5.231 1.00 0.00 C ATOM 47 CD1 TRP A 4 -4.397 4.792 4.185 1.00 0.00 C ATOM 48 CD2 TRP A 4 -6.529 5.293 4.696 1.00 0.00 C ATOM 49 NE1 TRP A 4 -5.067 5.183 3.042 1.00 0.00 N ATOM 50 CE2 TRP A 4 -6.382 5.506 3.307 1.00 0.00 C ATOM 51 CE3 TRP A 4 -7.785 5.539 5.277 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -7.444 5.946 2.519 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -8.857 5.982 4.488 1.00 0.00 C ATOM 54 CH2 TRP A 4 -8.686 6.186 3.111 1.00 0.00 C ATOM 0 H TRP A 4 -4.659 3.188 8.698 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.388 2.508 5.800 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -5.820 4.367 7.228 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.322 5.267 7.095 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.359 4.498 4.235 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.642 5.227 2.116 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -7.926 5.386 6.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.308 6.100 1.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -9.819 6.167 4.943 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.514 6.529 2.509 1.00 0.00 H new ATOM 65 N LEU A 5 -1.986 2.944 5.476 1.00 0.00 N ATOM 66 CA LEU A 5 -0.534 3.238 5.275 1.00 0.00 C ATOM 67 C LEU A 5 -0.360 4.465 4.368 1.00 0.00 C ATOM 68 O LEU A 5 0.259 4.392 3.320 1.00 0.00 O ATOM 69 CB LEU A 5 0.043 1.989 4.608 1.00 0.00 C ATOM 70 CG LEU A 5 -0.004 0.823 5.594 1.00 0.00 C ATOM 71 CD1 LEU A 5 0.011 -0.499 4.824 1.00 0.00 C ATOM 72 CD2 LEU A 5 1.214 0.892 6.518 1.00 0.00 C ATOM 0 H LEU A 5 -2.403 2.323 4.782 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.028 3.464 6.214 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.527 1.745 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.070 2.173 4.293 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.916 0.884 6.188 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.023 -1.330 5.528 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.856 -0.546 4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.922 -0.563 4.230 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.183 0.061 7.223 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.126 0.830 5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.202 1.834 7.067 1.00 0.00 H new ATOM 84 N ARG A 6 -0.888 5.594 4.763 1.00 0.00 N ATOM 85 CA ARG A 6 -0.746 6.815 3.915 1.00 0.00 C ATOM 86 C ARG A 6 0.720 7.244 3.884 1.00 0.00 C ATOM 87 O ARG A 6 1.171 7.885 2.956 1.00 0.00 O ATOM 88 CB ARG A 6 -1.606 7.880 4.604 1.00 0.00 C ATOM 89 CG ARG A 6 -1.726 9.112 3.701 1.00 0.00 C ATOM 90 CD ARG A 6 -2.417 10.242 4.470 1.00 0.00 C ATOM 91 NE ARG A 6 -3.874 9.959 4.342 1.00 0.00 N ATOM 92 CZ ARG A 6 -4.699 10.344 5.278 1.00 0.00 C ATOM 93 NH1 ARG A 6 -5.108 11.582 5.319 1.00 0.00 N ATOM 94 NH2 ARG A 6 -5.115 9.490 6.172 1.00 0.00 N ATOM 0 H ARG A 6 -1.408 5.724 5.631 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.060 6.652 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.596 7.478 4.820 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.160 8.159 5.559 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.738 9.433 3.372 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.296 8.866 2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.108 10.255 5.515 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.166 11.216 4.051 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.227 9.464 3.523 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.783 12.250 4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.752 11.882 6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.796 8.522 6.140 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.759 9.790 6.903 1.00 0.00 H new ATOM 108 N GLY A 7 1.469 6.870 4.884 1.00 0.00 N ATOM 109 CA GLY A 7 2.916 7.227 4.920 1.00 0.00 C ATOM 110 C GLY A 7 3.738 5.954 4.712 1.00 0.00 C ATOM 111 O GLY A 7 4.730 5.730 5.376 1.00 0.00 O ATOM 0 H GLY A 7 1.139 6.329 5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.145 7.956 4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.168 7.688 5.875 1.00 0.00 H new ATOM 115 N ASP A 8 3.324 5.110 3.795 1.00 0.00 N ATOM 116 CA ASP A 8 4.074 3.841 3.540 1.00 0.00 C ATOM 117 C ASP A 8 4.022 2.954 4.785 1.00 0.00 C ATOM 118 O ASP A 8 3.080 3.012 5.551 1.00 0.00 O ATOM 119 CB ASP A 8 5.515 4.265 3.227 1.00 0.00 C ATOM 120 CG ASP A 8 6.105 3.331 2.168 1.00 0.00 C ATOM 121 OD1 ASP A 8 5.786 3.510 1.005 1.00 0.00 O ATOM 122 OD2 ASP A 8 6.867 2.452 2.539 1.00 0.00 O ATOM 0 H ASP A 8 2.498 5.247 3.213 1.00 0.00 H new ATOM 0 HA ASP A 8 3.648 3.267 2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.533 5.294 2.869 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.120 4.232 4.133 1.00 0.00 H new ATOM 127 N TRP A 9 5.016 2.135 5.001 1.00 0.00 N ATOM 128 CA TRP A 9 4.996 1.249 6.203 1.00 0.00 C ATOM 129 C TRP A 9 5.480 2.002 7.447 1.00 0.00 C ATOM 130 O TRP A 9 5.403 1.503 8.552 1.00 0.00 O ATOM 131 CB TRP A 9 5.947 0.108 5.859 1.00 0.00 C ATOM 132 CG TRP A 9 5.288 -1.178 6.260 1.00 0.00 C ATOM 133 CD1 TRP A 9 5.395 -1.758 7.478 1.00 0.00 C ATOM 134 CD2 TRP A 9 4.388 -2.029 5.484 1.00 0.00 C ATOM 135 NE1 TRP A 9 4.656 -2.924 7.486 1.00 0.00 N ATOM 136 CE2 TRP A 9 4.014 -3.135 6.284 1.00 0.00 C ATOM 137 CE3 TRP A 9 3.875 -1.958 4.175 1.00 0.00 C ATOM 138 CZ2 TRP A 9 3.163 -4.133 5.806 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.016 -2.958 3.692 1.00 0.00 C ATOM 140 CH2 TRP A 9 2.663 -4.046 4.505 1.00 0.00 C ATOM 0 H TRP A 9 5.836 2.040 4.402 1.00 0.00 H new ATOM 0 HA TRP A 9 3.991 0.895 6.434 1.00 0.00 H new ATOM 0 HB2 TRP A 9 6.170 0.106 4.792 1.00 0.00 H new ATOM 0 HB3 TRP A 9 6.895 0.230 6.383 1.00 0.00 H new ATOM 0 HD1 TRP A 9 5.966 -1.371 8.309 1.00 0.00 H new ATOM 0 HE1 TRP A 9 4.592 -3.554 8.286 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.144 -1.129 3.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.893 -4.966 6.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.624 -2.889 2.688 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.006 -4.814 4.125 1.00 0.00 H new ATOM 151 N ARG A 10 5.959 3.205 7.278 1.00 0.00 N ATOM 152 CA ARG A 10 6.436 4.003 8.450 1.00 0.00 C ATOM 153 C ARG A 10 5.298 4.831 9.056 1.00 0.00 C ATOM 154 O ARG A 10 5.462 6.002 9.341 1.00 0.00 O ATOM 155 CB ARG A 10 7.532 4.907 7.890 1.00 0.00 C ATOM 156 CG ARG A 10 8.680 4.036 7.380 1.00 0.00 C ATOM 157 CD ARG A 10 9.837 4.921 6.918 1.00 0.00 C ATOM 158 NE ARG A 10 10.475 4.159 5.811 1.00 0.00 N ATOM 159 CZ ARG A 10 10.494 4.652 4.604 1.00 0.00 C ATOM 160 NH1 ARG A 10 9.420 4.607 3.863 1.00 0.00 N ATOM 161 NH2 ARG A 10 11.587 5.189 4.137 1.00 0.00 N ATOM 0 H ARG A 10 6.042 3.673 6.376 1.00 0.00 H new ATOM 0 HA ARG A 10 6.802 3.365 9.254 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.137 5.521 7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.890 5.588 8.662 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.017 3.364 8.169 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.336 3.412 6.555 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.481 5.893 6.576 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.542 5.107 7.729 1.00 0.00 H new ATOM 0 HE ARG A 10 10.898 3.250 5.996 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.566 4.186 4.228 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.435 4.993 2.919 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.426 5.223 4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.603 5.575 3.193 1.00 0.00 H new ATOM 175 N GLN A 11 4.154 4.240 9.256 1.00 0.00 N ATOM 176 CA GLN A 11 3.016 5.011 9.848 1.00 0.00 C ATOM 177 C GLN A 11 2.782 4.596 11.296 1.00 0.00 C ATOM 178 O GLN A 11 2.439 5.398 12.141 1.00 0.00 O ATOM 179 CB GLN A 11 1.800 4.663 8.987 1.00 0.00 C ATOM 180 CG GLN A 11 0.632 5.579 9.362 1.00 0.00 C ATOM 181 CD GLN A 11 0.820 6.946 8.700 1.00 0.00 C ATOM 182 OE1 GLN A 11 1.078 7.030 7.516 1.00 0.00 O ATOM 183 NE2 GLN A 11 0.700 8.028 9.420 1.00 0.00 N ATOM 0 H GLN A 11 3.954 3.264 9.038 1.00 0.00 H new ATOM 0 HA GLN A 11 3.214 6.083 9.857 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.043 4.779 7.931 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.521 3.620 9.137 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.310 5.134 9.041 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.578 5.692 10.445 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.483 7.958 10.414 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.823 8.944 8.988 1.00 0.00 H new ATOM 192 N CYS A 12 2.972 3.345 11.583 1.00 0.00 N ATOM 193 CA CYS A 12 2.773 2.850 12.977 1.00 0.00 C ATOM 194 C CYS A 12 4.104 2.376 13.561 1.00 0.00 C ATOM 195 O CYS A 12 4.426 2.665 14.697 1.00 0.00 O ATOM 196 CB CYS A 12 1.787 1.689 12.850 1.00 0.00 C ATOM 197 SG CYS A 12 0.104 2.347 12.736 1.00 0.00 S ATOM 0 H CYS A 12 3.259 2.634 10.910 1.00 0.00 H new ATOM 0 HA CYS A 12 2.396 3.625 13.644 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.019 1.095 11.966 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.874 1.027 13.711 1.00 0.00 H new