USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= 0.539 (180deg=0.162) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.533 13.453 1.583 1.00 0.00 N ATOM 2 CA GLY A 1 10.835 14.435 0.505 1.00 0.00 C ATOM 3 C GLY A 1 12.333 14.699 0.272 1.00 0.00 C ATOM 4 O GLY A 1 12.933 14.163 -0.664 1.00 0.00 O ATOM 0 H1 GLY A 1 9.503 13.338 1.669 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.965 12.537 1.349 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.920 13.798 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.395 14.078 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.348 15.380 0.747 1.00 0.00 H new ATOM 9 N CYS A 2 12.919 15.548 1.116 1.00 0.00 N ATOM 10 CA CYS A 2 14.376 15.848 1.117 1.00 0.00 C ATOM 11 C CYS A 2 15.170 14.820 2.003 1.00 0.00 C ATOM 12 O CYS A 2 15.295 14.989 3.222 1.00 0.00 O ATOM 13 CB CYS A 2 14.404 17.319 1.597 1.00 0.00 C ATOM 14 SG CYS A 2 16.066 17.989 1.673 1.00 0.00 S ATOM 0 H CYS A 2 12.402 16.059 1.831 1.00 0.00 H new ATOM 0 HA CYS A 2 14.879 15.743 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.801 17.928 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.945 17.384 2.583 1.00 0.00 H new ATOM 19 N CYS A 3 15.632 13.706 1.402 1.00 0.00 N ATOM 20 CA CYS A 3 15.942 12.463 2.158 1.00 0.00 C ATOM 21 C CYS A 3 17.218 12.440 3.083 1.00 0.00 C ATOM 22 O CYS A 3 18.293 12.951 2.752 1.00 0.00 O ATOM 23 CB CYS A 3 16.076 11.330 1.112 1.00 0.00 C ATOM 24 SG CYS A 3 14.655 11.104 0.027 1.00 0.00 S ATOM 0 H CYS A 3 15.800 13.635 0.398 1.00 0.00 H new ATOM 0 HA CYS A 3 15.123 12.357 2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.953 11.529 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.262 10.394 1.638 1.00 0.00 H new ATOM 29 N SER A 4 17.130 11.686 4.192 1.00 0.00 N ATOM 30 CA SER A 4 18.294 10.931 4.762 1.00 0.00 C ATOM 31 C SER A 4 18.844 9.735 3.905 1.00 0.00 C ATOM 32 O SER A 4 20.036 9.426 3.986 1.00 0.00 O ATOM 33 CB SER A 4 17.888 10.383 6.150 1.00 0.00 C ATOM 34 OG SER A 4 17.600 11.421 7.089 1.00 0.00 O ATOM 0 H SER A 4 16.267 11.573 4.724 1.00 0.00 H new ATOM 0 HA SER A 4 19.108 11.655 4.795 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.012 9.743 6.042 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.692 9.759 6.539 1.00 0.00 H new ATOM 0 HG SER A 4 17.347 11.024 7.948 1.00 0.00 H new ATOM 40 N ASP A 5 17.999 9.046 3.116 1.00 0.00 N ATOM 41 CA ASP A 5 18.433 8.032 2.122 1.00 0.00 C ATOM 42 C ASP A 5 19.294 8.632 0.962 1.00 0.00 C ATOM 43 O ASP A 5 18.781 9.352 0.104 1.00 0.00 O ATOM 44 CB ASP A 5 17.137 7.314 1.670 1.00 0.00 C ATOM 45 CG ASP A 5 17.332 6.197 0.657 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.056 5.221 0.833 1.00 0.00 O ATOM 47 OD2 ASP A 5 16.631 6.421 -0.485 1.00 0.00 O ATOM 0 H ASP A 5 16.988 9.174 3.146 1.00 0.00 H new ATOM 0 HA ASP A 5 19.125 7.311 2.557 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.644 6.902 2.550 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.461 8.055 1.244 1.00 0.00 H new ATOM 53 N LYS A 6 20.599 8.319 0.949 1.00 0.00 N ATOM 54 CA LYS A 6 21.626 9.107 0.199 1.00 0.00 C ATOM 55 C LYS A 6 21.508 9.279 -1.357 1.00 0.00 C ATOM 56 O LYS A 6 22.129 10.199 -1.903 1.00 0.00 O ATOM 57 CB LYS A 6 23.036 8.598 0.617 1.00 0.00 C ATOM 58 CG LYS A 6 23.423 8.653 2.119 1.00 0.00 C ATOM 59 CD LYS A 6 23.262 10.038 2.786 1.00 0.00 C ATOM 60 CE LYS A 6 23.728 10.110 4.246 1.00 0.00 C ATOM 61 NZ LYS A 6 22.835 9.366 5.155 1.00 0.00 N ATOM 0 H LYS A 6 20.985 7.519 1.451 1.00 0.00 H new ATOM 0 HA LYS A 6 21.427 10.134 0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.127 7.563 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.776 9.175 0.062 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.812 7.932 2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.460 8.335 2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.820 10.772 2.205 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.212 10.327 2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.738 9.708 4.323 1.00 0.00 H new ATOM 0 HE3 LYS A 6 23.775 11.153 4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.844 9.813 6.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.867 9.377 4.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.164 8.383 5.237 1.00 0.00 H new ATOM 74 N ARG A 7 20.692 8.475 -2.060 1.00 0.00 N ATOM 75 CA ARG A 7 20.191 8.835 -3.421 1.00 0.00 C ATOM 76 C ARG A 7 18.629 8.815 -3.618 1.00 0.00 C ATOM 77 O ARG A 7 18.107 8.451 -4.676 1.00 0.00 O ATOM 78 CB ARG A 7 21.003 8.011 -4.456 1.00 0.00 C ATOM 79 CG ARG A 7 21.031 8.579 -5.905 1.00 0.00 C ATOM 80 CD ARG A 7 21.806 9.903 -6.093 1.00 0.00 C ATOM 81 NE ARG A 7 20.935 11.076 -5.788 1.00 0.00 N ATOM 82 CZ ARG A 7 21.322 12.207 -5.202 1.00 0.00 C ATOM 83 NH1 ARG A 7 22.553 12.509 -4.932 1.00 0.00 N ATOM 84 NH2 ARG A 7 20.417 13.056 -4.875 1.00 0.00 N ATOM 0 H ARG A 7 20.360 7.573 -1.720 1.00 0.00 H new ATOM 0 HA ARG A 7 20.372 9.898 -3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.030 7.927 -4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.593 7.001 -4.490 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.469 7.827 -6.561 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.004 8.731 -6.235 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.679 9.914 -5.441 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.172 9.973 -7.117 1.00 0.00 H new ATOM 0 HE ARG A 7 19.953 11.005 -6.053 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.302 11.859 -5.171 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.773 13.397 -4.480 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.436 12.854 -5.066 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.679 13.933 -4.424 1.00 0.00 H new ATOM 97 N CYS A 8 17.845 9.353 -2.678 1.00 0.00 N ATOM 98 CA CYS A 8 16.914 10.477 -3.010 1.00 0.00 C ATOM 99 C CYS A 8 17.213 11.828 -2.260 1.00 0.00 C ATOM 100 O CYS A 8 16.310 12.636 -2.011 1.00 0.00 O ATOM 101 CB CYS A 8 15.475 9.949 -2.834 1.00 0.00 C ATOM 102 SG CYS A 8 15.008 9.500 -1.141 1.00 0.00 S ATOM 0 H CYS A 8 17.822 9.051 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 8 17.068 10.777 -4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.782 10.709 -3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.348 9.074 -3.471 1.00 0.00 H new ATOM 107 N ALA A 9 18.484 12.092 -1.906 1.00 0.00 N ATOM 108 CA ALA A 9 18.842 13.107 -0.896 1.00 0.00 C ATOM 109 C ALA A 9 19.344 14.443 -1.505 1.00 0.00 C ATOM 110 O ALA A 9 20.541 14.702 -1.663 1.00 0.00 O ATOM 111 CB ALA A 9 19.853 12.437 0.050 1.00 0.00 C ATOM 0 H ALA A 9 19.288 11.611 -2.309 1.00 0.00 H new ATOM 0 HA ALA A 9 17.957 13.421 -0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.154 13.146 0.821 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.393 11.566 0.517 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.730 12.124 -0.517 1.00 0.00 H new ATOM 117 N TRP A 10 18.419 15.399 -1.636 1.00 0.00 N ATOM 118 CA TRP A 10 18.673 16.773 -1.122 1.00 0.00 C ATOM 119 C TRP A 10 18.885 16.719 0.436 1.00 0.00 C ATOM 120 O TRP A 10 18.036 16.200 1.166 1.00 0.00 O ATOM 121 CB TRP A 10 17.481 17.681 -1.534 1.00 0.00 C ATOM 122 CG TRP A 10 17.764 19.191 -1.528 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.266 19.963 -0.451 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.654 20.075 -2.592 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.486 21.300 -0.827 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.122 21.342 -2.158 1.00 0.00 C ATOM 127 CE3 TRP A 10 17.258 19.885 -3.945 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.253 22.403 -3.078 1.00 0.00 C ATOM 129 CZ3 TRP A 10 17.358 20.963 -4.825 1.00 0.00 C ATOM 130 CH2 TRP A 10 17.865 22.197 -4.404 1.00 0.00 C ATOM 0 H TRP A 10 17.509 15.267 -2.078 1.00 0.00 H new ATOM 0 HA TRP A 10 19.581 17.195 -1.552 1.00 0.00 H new ATOM 0 HB2 TRP A 10 17.158 17.394 -2.535 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.647 17.483 -0.861 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.456 19.572 0.538 1.00 0.00 H new ATOM 0 HE1 TRP A 10 18.835 22.064 -0.248 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.888 18.928 -4.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.646 23.358 -2.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.038 20.843 -5.850 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.958 23.004 -5.116 1.00 0.00 H new ATOM 141 N ARG A 11 20.047 17.153 0.934 1.00 0.00 N ATOM 142 CA ARG A 11 20.461 16.856 2.334 1.00 0.00 C ATOM 143 C ARG A 11 19.916 17.906 3.362 1.00 0.00 C ATOM 144 O ARG A 11 20.560 18.923 3.632 1.00 0.00 O ATOM 145 CB ARG A 11 22.003 16.658 2.307 1.00 0.00 C ATOM 146 CG ARG A 11 22.454 15.267 1.773 1.00 0.00 C ATOM 147 CD ARG A 11 23.772 15.296 0.981 1.00 0.00 C ATOM 148 NE ARG A 11 24.328 13.926 0.785 1.00 0.00 N ATOM 149 CZ ARG A 11 23.978 13.060 -0.164 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.085 13.282 -1.074 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.586 11.930 -0.206 1.00 0.00 N ATOM 0 H ARG A 11 20.721 17.707 0.405 1.00 0.00 H new ATOM 0 HA ARG A 11 20.008 15.937 2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.448 17.436 1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.394 16.793 3.316 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.564 14.584 2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.668 14.862 1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.603 15.762 0.010 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.500 15.912 1.509 1.00 0.00 H new ATOM 0 HE ARG A 11 25.047 13.623 1.442 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.592 14.175 -1.098 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.874 12.564 -1.767 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.314 11.717 0.476 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.341 11.245 -0.921 1.00 0.00 H new ATOM 164 N CYS A 12 18.717 17.653 3.923 1.00 0.00 N ATOM 165 CA CYS A 12 18.075 18.542 4.928 1.00 0.00 C ATOM 166 C CYS A 12 18.383 18.151 6.404 1.00 0.00 C ATOM 167 O CYS A 12 18.363 17.006 6.856 1.00 0.00 O ATOM 168 CB CYS A 12 16.555 18.551 4.672 1.00 0.00 C ATOM 169 SG CYS A 12 16.169 19.366 3.112 1.00 0.00 S ATOM 170 OXT CYS A 12 18.657 19.243 7.171 1.00 0.00 O ATOM 0 H CYS A 12 18.161 16.828 3.696 1.00 0.00 H new ATOM 0 HA CYS A 12 18.497 19.539 4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.179 17.528 4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.048 19.063 5.490 1.00 0.00 H new TER 176 CYS A 12