USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0045) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.047 2.300 -3.444 1.00 72.30 N ATOM 2 CA GLY A 1 -8.058 3.048 -2.692 1.00 54.43 C ATOM 3 C GLY A 1 -6.753 2.292 -2.537 1.00 13.34 C ATOM 4 O GLY A 1 -6.458 1.761 -1.466 1.00 2.30 O ATOM 0 H1 GLY A 1 -9.920 2.860 -3.522 1.00 72.30 H new ATOM 0 H2 GLY A 1 -8.679 2.098 -4.396 1.00 72.30 H new ATOM 0 H3 GLY A 1 -9.252 1.405 -2.955 1.00 72.30 H new ATOM 0 HA2 GLY A 1 -7.867 3.997 -3.193 1.00 54.43 H new ATOM 0 HA3 GLY A 1 -8.458 3.283 -1.705 1.00 54.43 H new ATOM 8 N CYS A 2 -5.970 2.240 -3.610 1.00 15.45 N ATOM 9 CA CYS A 2 -4.692 1.540 -3.590 1.00 25.01 C ATOM 10 C CYS A 2 -3.553 2.477 -3.984 1.00 74.34 C ATOM 11 O CYS A 2 -3.698 3.301 -4.888 1.00 13.40 O ATOM 12 CB CYS A 2 -4.729 0.339 -4.538 1.00 75.23 C ATOM 13 SG CYS A 2 -5.688 -1.075 -3.908 1.00 31.22 S ATOM 0 H CYS A 2 -6.199 2.675 -4.504 1.00 15.45 H new ATOM 0 HA CYS A 2 -4.515 1.187 -2.574 1.00 25.01 H new ATOM 0 HB2 CYS A 2 -5.152 0.655 -5.492 1.00 75.23 H new ATOM 0 HB3 CYS A 2 -3.708 0.013 -4.735 1.00 75.23 H new ATOM 18 N TRP A 3 -2.423 2.345 -3.299 1.00 70.22 N ATOM 19 CA TRP A 3 -1.260 3.181 -3.576 1.00 4.23 C ATOM 20 C TRP A 3 -0.016 2.628 -2.888 1.00 31.32 C ATOM 21 O TRP A 3 -0.093 1.980 -1.844 1.00 43.20 O ATOM 22 CB TRP A 3 -1.516 4.617 -3.118 1.00 21.12 C ATOM 23 CG TRP A 3 -1.536 4.770 -1.627 1.00 23.32 C ATOM 24 CD1 TRP A 3 -0.525 5.238 -0.838 1.00 13.44 C ATOM 25 CD2 TRP A 3 -2.622 4.453 -0.748 1.00 44.12 C ATOM 26 NE1 TRP A 3 -0.916 5.230 0.481 1.00 24.13 N ATOM 27 CE2 TRP A 3 -2.198 4.753 0.561 1.00 32.53 C ATOM 28 CE3 TRP A 3 -3.910 3.945 -0.940 1.00 42.15 C ATOM 29 CZ2 TRP A 3 -3.018 4.562 1.671 1.00 43.24 C ATOM 30 CZ3 TRP A 3 -4.721 3.756 0.162 1.00 55.12 C ATOM 31 CH2 TRP A 3 -4.273 4.064 1.454 1.00 32.24 C ATOM 0 H TRP A 3 -2.287 1.668 -2.548 1.00 70.22 H new ATOM 0 HA TRP A 3 -1.089 3.177 -4.653 1.00 4.23 H new ATOM 0 HB2 TRP A 3 -0.745 5.266 -3.532 1.00 21.12 H new ATOM 0 HB3 TRP A 3 -2.469 4.956 -3.524 1.00 21.12 H new ATOM 0 HD1 TRP A 3 0.440 5.566 -1.196 1.00 13.44 H new ATOM 0 HE1 TRP A 3 -0.345 5.530 1.271 1.00 24.13 H new ATOM 0 HE3 TRP A 3 -4.264 3.705 -1.931 1.00 42.15 H new ATOM 0 HZ2 TRP A 3 -2.675 4.799 2.667 1.00 43.24 H new ATOM 0 HZ3 TRP A 3 -5.718 3.364 0.026 1.00 55.12 H new ATOM 0 HH2 TRP A 3 -4.932 3.905 2.295 1.00 32.24 H new ATOM 42 N PRO A 4 1.156 2.889 -3.484 1.00 71.12 N ATOM 43 CA PRO A 4 2.439 2.427 -2.943 1.00 23.25 C ATOM 44 C PRO A 4 2.820 3.150 -1.657 1.00 13.03 C ATOM 45 O PRO A 4 2.280 4.212 -1.345 1.00 23.33 O ATOM 46 CB PRO A 4 3.434 2.759 -4.058 1.00 22.24 C ATOM 47 CG PRO A 4 2.806 3.886 -4.803 1.00 24.20 C ATOM 48 CD PRO A 4 1.322 3.656 -4.730 1.00 4.14 C ATOM 0 HA PRO A 4 2.412 1.370 -2.677 1.00 23.25 H new ATOM 0 HB2 PRO A 4 4.404 3.045 -3.651 1.00 22.24 H new ATOM 0 HB3 PRO A 4 3.602 1.900 -4.707 1.00 22.24 H new ATOM 0 HG2 PRO A 4 3.074 4.845 -4.359 1.00 24.20 H new ATOM 0 HG3 PRO A 4 3.147 3.907 -5.838 1.00 24.20 H new ATOM 0 HD2 PRO A 4 0.771 4.596 -4.700 1.00 4.14 H new ATOM 0 HD3 PRO A 4 0.958 3.101 -5.595 1.00 4.14 H new ATOM 56 N VAL A 5 3.755 2.569 -0.911 1.00 61.42 N ATOM 57 CA VAL A 5 4.210 3.160 0.342 1.00 33.14 C ATOM 58 C VAL A 5 5.719 3.013 0.503 1.00 1.02 C ATOM 59 O VAL A 5 6.330 2.060 0.018 1.00 64.22 O ATOM 60 CB VAL A 5 3.510 2.514 1.553 1.00 60.25 C ATOM 61 CG1 VAL A 5 2.070 2.996 1.657 1.00 44.44 C ATOM 62 CG2 VAL A 5 3.568 0.998 1.456 1.00 40.31 C ATOM 0 H VAL A 5 4.212 1.690 -1.153 1.00 61.42 H new ATOM 0 HA VAL A 5 3.953 4.219 0.305 1.00 33.14 H new ATOM 0 HB VAL A 5 4.036 2.817 2.459 1.00 60.25 H new ATOM 0 HG11 VAL A 5 1.591 2.529 2.518 1.00 44.44 H new ATOM 0 HG12 VAL A 5 2.057 4.079 1.777 1.00 44.44 H new ATOM 0 HG13 VAL A 5 1.529 2.725 0.750 1.00 44.44 H new ATOM 0 HG21 VAL A 5 3.069 0.559 2.320 1.00 40.31 H new ATOM 0 HG22 VAL A 5 3.068 0.672 0.544 1.00 40.31 H new ATOM 0 HG23 VAL A 5 4.609 0.674 1.435 1.00 40.31 H new ATOM 72 N PRO A 6 6.336 3.977 1.201 1.00 33.32 N ATOM 73 CA PRO A 6 7.782 3.977 1.443 1.00 13.20 C ATOM 74 C PRO A 6 8.208 2.872 2.404 1.00 74.23 C ATOM 75 O PRO A 6 8.923 3.123 3.375 1.00 42.33 O ATOM 76 CB PRO A 6 8.037 5.353 2.064 1.00 64.01 C ATOM 77 CG PRO A 6 6.738 5.738 2.683 1.00 4.51 C ATOM 78 CD PRO A 6 5.670 5.142 1.808 1.00 42.24 C ATOM 0 HA PRO A 6 8.349 3.794 0.530 1.00 13.20 H new ATOM 0 HB2 PRO A 6 8.832 5.310 2.808 1.00 64.01 H new ATOM 0 HB3 PRO A 6 8.345 6.077 1.309 1.00 64.01 H new ATOM 0 HG2 PRO A 6 6.664 5.359 3.702 1.00 4.51 H new ATOM 0 HG3 PRO A 6 6.638 6.822 2.738 1.00 4.51 H new ATOM 0 HD2 PRO A 6 4.794 4.848 2.387 1.00 42.24 H new ATOM 0 HD3 PRO A 6 5.329 5.849 1.052 1.00 42.24 H new ATOM 86 N TYR A 7 7.765 1.651 2.128 1.00 13.12 N ATOM 87 CA TYR A 7 8.100 0.508 2.970 1.00 62.30 C ATOM 88 C TYR A 7 7.325 -0.733 2.537 1.00 63.53 C ATOM 89 O TYR A 7 6.214 -0.651 2.013 1.00 12.23 O ATOM 90 CB TYR A 7 7.801 0.824 4.437 1.00 3.55 C ATOM 91 CG TYR A 7 6.492 1.551 4.645 1.00 34.13 C ATOM 92 CD1 TYR A 7 5.277 0.887 4.520 1.00 51.43 C ATOM 93 CD2 TYR A 7 6.469 2.903 4.967 1.00 1.45 C ATOM 94 CE1 TYR A 7 4.079 1.547 4.709 1.00 70.41 C ATOM 95 CE2 TYR A 7 5.275 3.571 5.159 1.00 32.31 C ATOM 96 CZ TYR A 7 4.084 2.889 5.029 1.00 23.45 C ATOM 97 OH TYR A 7 2.892 3.551 5.218 1.00 14.12 O ATOM 0 H TYR A 7 7.173 1.427 1.328 1.00 13.12 H new ATOM 0 HA TYR A 7 9.165 0.306 2.858 1.00 62.30 H new ATOM 0 HB2 TYR A 7 7.784 -0.107 5.004 1.00 3.55 H new ATOM 0 HB3 TYR A 7 8.612 1.430 4.842 1.00 3.55 H new ATOM 0 HD1 TYR A 7 5.270 -0.164 4.271 1.00 51.43 H new ATOM 0 HD2 TYR A 7 7.400 3.440 5.069 1.00 1.45 H new ATOM 0 HE1 TYR A 7 3.144 1.016 4.607 1.00 70.41 H new ATOM 0 HE2 TYR A 7 5.275 4.622 5.410 1.00 32.31 H new ATOM 0 HH TYR A 7 3.070 4.489 5.438 1.00 14.12 H new ATOM 107 N PRO A 8 7.925 -1.911 2.761 1.00 2.32 N ATOM 108 CA PRO A 8 7.310 -3.193 2.402 1.00 41.34 C ATOM 109 C PRO A 8 6.111 -3.526 3.282 1.00 32.51 C ATOM 110 O PRO A 8 6.164 -3.431 4.508 1.00 13.14 O ATOM 111 CB PRO A 8 8.438 -4.203 2.631 1.00 70.34 C ATOM 112 CG PRO A 8 9.322 -3.561 3.645 1.00 35.15 C ATOM 113 CD PRO A 8 9.250 -2.083 3.381 1.00 21.33 C ATOM 0 HA PRO A 8 6.923 -3.189 1.383 1.00 41.34 H new ATOM 0 HB2 PRO A 8 8.049 -5.156 2.991 1.00 70.34 H new ATOM 0 HB3 PRO A 8 8.979 -4.408 1.707 1.00 70.34 H new ATOM 0 HG2 PRO A 8 8.989 -3.793 4.656 1.00 35.15 H new ATOM 0 HG3 PRO A 8 10.346 -3.924 3.556 1.00 35.15 H new ATOM 0 HD2 PRO A 8 9.341 -1.506 4.301 1.00 21.33 H new ATOM 0 HD3 PRO A 8 10.050 -1.754 2.718 1.00 21.33 H new ATOM 121 N PRO A 9 5.002 -3.926 2.644 1.00 24.43 N ATOM 122 CA PRO A 9 4.926 -4.043 1.184 1.00 52.31 C ATOM 123 C PRO A 9 4.952 -2.684 0.492 1.00 52.11 C ATOM 124 O PRO A 9 4.244 -1.760 0.891 1.00 73.30 O ATOM 125 CB PRO A 9 3.581 -4.736 0.953 1.00 64.51 C ATOM 126 CG PRO A 9 2.766 -4.391 2.151 1.00 31.33 C ATOM 127 CD PRO A 9 3.735 -4.296 3.297 1.00 31.12 C ATOM 0 HA PRO A 9 5.777 -4.587 0.773 1.00 52.31 H new ATOM 0 HB2 PRO A 9 3.107 -4.384 0.037 1.00 64.51 H new ATOM 0 HB3 PRO A 9 3.703 -5.815 0.855 1.00 64.51 H new ATOM 0 HG2 PRO A 9 2.239 -3.448 2.006 1.00 31.33 H new ATOM 0 HG3 PRO A 9 2.010 -5.153 2.341 1.00 31.33 H new ATOM 0 HD2 PRO A 9 3.424 -3.546 4.025 1.00 31.12 H new ATOM 0 HD3 PRO A 9 3.820 -5.243 3.831 1.00 31.12 H new ATOM 135 N PHE A 10 5.771 -2.571 -0.547 1.00 64.33 N ATOM 136 CA PHE A 10 5.890 -1.325 -1.296 1.00 73.13 C ATOM 137 C PHE A 10 4.547 -0.923 -1.900 1.00 71.12 C ATOM 138 O PHE A 10 4.341 0.233 -2.270 1.00 11.21 O ATOM 139 CB PHE A 10 6.938 -1.465 -2.401 1.00 31.21 C ATOM 140 CG PHE A 10 8.341 -1.600 -1.884 1.00 54.02 C ATOM 141 CD1 PHE A 10 8.812 -0.752 -0.894 1.00 51.51 C ATOM 142 CD2 PHE A 10 9.189 -2.572 -2.387 1.00 1.24 C ATOM 143 CE1 PHE A 10 10.103 -0.873 -0.414 1.00 3.24 C ATOM 144 CE2 PHE A 10 10.481 -2.699 -1.912 1.00 53.24 C ATOM 145 CZ PHE A 10 10.938 -1.847 -0.925 1.00 42.23 C ATOM 0 H PHE A 10 6.363 -3.327 -0.890 1.00 64.33 H new ATOM 0 HA PHE A 10 6.206 -0.544 -0.604 1.00 73.13 H new ATOM 0 HB2 PHE A 10 6.698 -2.337 -3.009 1.00 31.21 H new ATOM 0 HB3 PHE A 10 6.883 -0.595 -3.055 1.00 31.21 H new ATOM 0 HD1 PHE A 10 8.163 0.012 -0.493 1.00 51.51 H new ATOM 0 HD2 PHE A 10 8.837 -3.239 -3.160 1.00 1.24 H new ATOM 0 HE1 PHE A 10 10.458 -0.207 0.359 1.00 3.24 H new ATOM 0 HE2 PHE A 10 11.132 -3.463 -2.312 1.00 53.24 H new ATOM 0 HZ PHE A 10 11.948 -1.943 -0.553 1.00 42.23 H new ATOM 155 N PHE A 11 3.637 -1.887 -1.997 1.00 71.31 N ATOM 156 CA PHE A 11 2.315 -1.635 -2.557 1.00 4.45 C ATOM 157 C PHE A 11 1.234 -1.783 -1.490 1.00 52.21 C ATOM 158 O PHE A 11 1.120 -2.827 -0.847 1.00 24.13 O ATOM 159 CB PHE A 11 2.037 -2.597 -3.715 1.00 72.14 C ATOM 160 CG PHE A 11 2.477 -4.007 -3.442 1.00 71.01 C ATOM 161 CD1 PHE A 11 1.619 -4.908 -2.834 1.00 1.43 C ATOM 162 CD2 PHE A 11 3.749 -4.431 -3.794 1.00 23.53 C ATOM 163 CE1 PHE A 11 2.020 -6.207 -2.581 1.00 34.13 C ATOM 164 CE2 PHE A 11 4.155 -5.727 -3.545 1.00 5.33 C ATOM 165 CZ PHE A 11 3.290 -6.617 -2.936 1.00 21.13 C ATOM 0 H PHE A 11 3.791 -2.849 -1.695 1.00 71.31 H new ATOM 0 HA PHE A 11 2.296 -0.611 -2.930 1.00 4.45 H new ATOM 0 HB2 PHE A 11 0.969 -2.594 -3.931 1.00 72.14 H new ATOM 0 HB3 PHE A 11 2.544 -2.233 -4.609 1.00 72.14 H new ATOM 0 HD1 PHE A 11 0.625 -4.592 -2.554 1.00 1.43 H new ATOM 0 HD2 PHE A 11 4.430 -3.740 -4.268 1.00 23.53 H new ATOM 0 HE1 PHE A 11 1.341 -6.900 -2.106 1.00 34.13 H new ATOM 0 HE2 PHE A 11 5.148 -6.045 -3.826 1.00 5.33 H new ATOM 0 HZ PHE A 11 3.607 -7.630 -2.738 1.00 21.13 H new ATOM 175 N ASP A 12 0.445 -0.731 -1.306 1.00 62.44 N ATOM 176 CA ASP A 12 -0.627 -0.742 -0.318 1.00 50.40 C ATOM 177 C ASP A 12 -1.993 -0.771 -0.997 1.00 52.24 C ATOM 178 O ASP A 12 -2.126 -0.397 -2.162 1.00 23.43 O ATOM 179 CB ASP A 12 -0.522 0.482 0.594 1.00 64.54 C ATOM 180 CG ASP A 12 -1.054 0.215 1.988 1.00 24.22 C ATOM 181 OD1 ASP A 12 -0.539 -0.709 2.652 1.00 2.14 O ATOM 182 OD2 ASP A 12 -1.986 0.929 2.414 1.00 24.10 O ATOM 0 H ASP A 12 0.528 0.141 -1.829 1.00 62.44 H new ATOM 0 HA ASP A 12 -0.522 -1.644 0.285 1.00 50.40 H new ATOM 0 HB2 ASP A 12 0.520 0.793 0.660 1.00 64.54 H new ATOM 0 HB3 ASP A 12 -1.075 1.310 0.150 1.00 64.54 H new ATOM 187 N CYS A 13 -3.004 -1.218 -0.260 1.00 62.42 N ATOM 188 CA CYS A 13 -4.360 -1.298 -0.791 1.00 73.23 C ATOM 189 C CYS A 13 -5.388 -1.242 0.335 1.00 12.04 C ATOM 190 O CYS A 13 -5.156 -1.756 1.430 1.00 21.22 O ATOM 191 CB CYS A 13 -4.539 -2.585 -1.597 1.00 10.33 C ATOM 192 SG CYS A 13 -4.143 -2.415 -3.367 1.00 14.11 S ATOM 0 H CYS A 13 -2.910 -1.530 0.706 1.00 62.42 H new ATOM 0 HA CYS A 13 -4.518 -0.442 -1.447 1.00 73.23 H new ATOM 0 HB2 CYS A 13 -3.906 -3.361 -1.167 1.00 10.33 H new ATOM 0 HB3 CYS A 13 -5.570 -2.923 -1.497 1.00 10.33 H new ATOM 197 N LYS A 14 -6.527 -0.615 0.059 1.00 63.14 N ATOM 198 CA LYS A 14 -7.593 -0.493 1.046 1.00 22.51 C ATOM 199 C LYS A 14 -8.963 -0.554 0.378 1.00 63.13 C ATOM 200 O LYS A 14 -9.688 0.438 0.301 1.00 11.13 O ATOM 201 CB LYS A 14 -7.450 0.819 1.820 1.00 53.04 C ATOM 202 CG LYS A 14 -8.290 0.873 3.086 1.00 63.11 C ATOM 203 CD LYS A 14 -7.580 1.632 4.194 1.00 14.12 C ATOM 204 CE LYS A 14 -7.785 0.965 5.545 1.00 51.42 C ATOM 205 NZ LYS A 14 -7.875 1.961 6.648 1.00 54.12 N ATOM 0 H LYS A 14 -6.735 -0.183 -0.841 1.00 63.14 H new ATOM 0 HA LYS A 14 -7.509 -1.329 1.740 1.00 22.51 H new ATOM 0 HB2 LYS A 14 -6.402 0.964 2.083 1.00 53.04 H new ATOM 0 HB3 LYS A 14 -7.733 1.647 1.170 1.00 53.04 H new ATOM 0 HG2 LYS A 14 -9.245 1.352 2.870 1.00 63.11 H new ATOM 0 HG3 LYS A 14 -8.510 -0.141 3.421 1.00 63.11 H new ATOM 0 HD2 LYS A 14 -6.514 1.689 3.973 1.00 14.12 H new ATOM 0 HD3 LYS A 14 -7.952 2.656 4.232 1.00 14.12 H new ATOM 0 HE2 LYS A 14 -8.696 0.367 5.520 1.00 51.42 H new ATOM 0 HE3 LYS A 14 -6.960 0.280 5.741 1.00 51.42 H new ATOM 0 HZ1 LYS A 14 -8.015 1.466 7.552 1.00 54.12 H new ATOM 0 HZ2 LYS A 14 -6.995 2.515 6.689 1.00 54.12 H new ATOM 0 HZ3 LYS A 14 -8.678 2.599 6.475 1.00 54.12 H new ATOM 219 N PRO A 15 -9.328 -1.746 -0.117 1.00 42.12 N ATOM 220 CA PRO A 15 -10.614 -1.965 -0.785 1.00 23.35 C ATOM 221 C PRO A 15 -11.790 -1.897 0.183 1.00 34.00 C ATOM 222 O PRO A 15 -11.700 -2.366 1.316 1.00 12.34 O ATOM 223 CB PRO A 15 -10.478 -3.377 -1.362 1.00 42.13 C ATOM 224 CG PRO A 15 -9.474 -4.047 -0.490 1.00 22.01 C ATOM 225 CD PRO A 15 -8.514 -2.972 -0.061 1.00 55.03 C ATOM 0 HA PRO A 15 -10.819 -1.201 -1.535 1.00 23.35 H new ATOM 0 HB2 PRO A 15 -11.432 -3.905 -1.346 1.00 42.13 H new ATOM 0 HB3 PRO A 15 -10.146 -3.350 -2.400 1.00 42.13 H new ATOM 0 HG2 PRO A 15 -9.953 -4.509 0.373 1.00 22.01 H new ATOM 0 HG3 PRO A 15 -8.956 -4.840 -1.029 1.00 22.01 H new ATOM 0 HD2 PRO A 15 -8.130 -3.154 0.943 1.00 55.03 H new ATOM 0 HD3 PRO A 15 -7.653 -2.913 -0.726 1.00 55.03 H new ATOM 233 N ASN A 16 -12.892 -1.309 -0.272 1.00 1.41 N ATOM 234 CA ASN A 16 -14.087 -1.180 0.555 1.00 43.51 C ATOM 235 C ASN A 16 -15.349 -1.227 -0.300 1.00 44.24 C ATOM 236 O ASN A 16 -16.436 -1.516 0.197 1.00 73.30 O ATOM 237 CB ASN A 16 -14.043 0.128 1.349 1.00 23.33 C ATOM 238 CG ASN A 16 -15.108 0.185 2.426 1.00 74.32 C ATOM 239 OD1 ASN A 16 -15.148 -0.659 3.321 1.00 10.21 O ATOM 240 ND2 ASN A 16 -15.977 1.185 2.345 1.00 35.23 N ATOM 0 H ASN A 16 -12.982 -0.914 -1.208 1.00 1.41 H new ATOM 0 HA ASN A 16 -14.110 -2.019 1.250 1.00 43.51 H new ATOM 0 HB2 ASN A 16 -13.060 0.239 1.807 1.00 23.33 H new ATOM 0 HB3 ASN A 16 -14.174 0.968 0.667 1.00 23.33 H new ATOM 0 HD21 ASN A 16 -16.716 1.276 3.042 1.00 35.23 H new ATOM 0 HD22 ASN A 16 -15.906 1.862 1.585 1.00 35.23 H new TER 247 ASN A 16