USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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+ 132:sc= 0.0831 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.043 9.643 -2.556 1.00 0.00 N ATOM 2 CA GLY A 1 0.369 8.360 -1.921 1.00 0.00 C ATOM 3 C GLY A 1 -0.713 7.302 -2.154 1.00 0.00 C ATOM 4 O GLY A 1 -1.873 7.618 -2.332 1.00 0.00 O ATOM 0 H1 GLY A 1 0.088 10.423 -1.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.539 9.815 -3.401 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.044 9.588 -2.831 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.317 8.023 -2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.526 8.505 -0.852 1.00 0.00 H new ATOM 8 N CYS A 2 -0.343 6.051 -2.154 1.00 0.00 N ATOM 9 CA CYS A 2 -1.352 4.975 -2.376 1.00 0.00 C ATOM 10 C CYS A 2 -1.448 4.077 -1.139 1.00 0.00 C ATOM 11 O CYS A 2 -1.914 2.957 -1.208 1.00 0.00 O ATOM 12 CB CYS A 2 -0.828 4.181 -3.575 1.00 0.00 C ATOM 13 SG CYS A 2 -2.221 3.494 -4.501 1.00 0.00 S ATOM 0 H CYS A 2 0.613 5.727 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.350 5.375 -2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.232 4.827 -4.220 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.173 3.379 -3.235 1.00 0.00 H new ATOM 18 N CYS A 3 -1.011 4.560 -0.009 1.00 0.00 N ATOM 19 CA CYS A 3 -1.077 3.733 1.233 1.00 0.00 C ATOM 20 C CYS A 3 -2.494 3.766 1.810 1.00 0.00 C ATOM 21 O CYS A 3 -2.693 4.042 2.977 1.00 0.00 O ATOM 22 CB CYS A 3 -0.090 4.387 2.206 1.00 0.00 C ATOM 23 SG CYS A 3 1.455 4.784 1.346 1.00 0.00 S ATOM 0 H CYS A 3 -0.611 5.491 0.110 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.829 2.688 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.526 5.294 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.111 3.715 3.040 1.00 0.00 H new ATOM 28 N SER A 4 -3.482 3.491 1.003 1.00 0.00 N ATOM 29 CA SER A 4 -4.885 3.513 1.510 1.00 0.00 C ATOM 30 C SER A 4 -5.476 2.099 1.525 1.00 0.00 C ATOM 31 O SER A 4 -6.343 1.789 2.316 1.00 0.00 O ATOM 32 CB SER A 4 -5.643 4.402 0.525 1.00 0.00 C ATOM 33 OG SER A 4 -7.037 4.154 0.645 1.00 0.00 O ATOM 0 H SER A 4 -3.380 3.252 0.017 1.00 0.00 H new ATOM 0 HA SER A 4 -4.947 3.886 2.532 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.430 5.452 0.727 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.312 4.200 -0.494 1.00 0.00 H new ATOM 0 HG SER A 4 -7.526 4.724 0.015 1.00 0.00 H new ATOM 39 N ASP A 5 -5.017 1.240 0.656 1.00 0.00 N ATOM 40 CA ASP A 5 -5.562 -0.151 0.625 1.00 0.00 C ATOM 41 C ASP A 5 -4.443 -1.182 0.770 1.00 0.00 C ATOM 42 O ASP A 5 -3.275 -0.843 0.798 1.00 0.00 O ATOM 43 CB ASP A 5 -6.255 -0.309 -0.735 1.00 0.00 C ATOM 44 CG ASP A 5 -5.594 0.589 -1.786 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.382 0.530 -1.910 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.312 1.322 -2.447 1.00 0.00 O ATOM 0 H ASP A 5 -4.291 1.438 -0.032 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.254 -0.315 1.451 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.206 -1.350 -1.055 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.311 -0.054 -0.643 1.00 0.00 H new ATOM 51 N PRO A 6 -4.852 -2.416 0.863 1.00 0.00 N ATOM 52 CA PRO A 6 -3.899 -3.534 1.013 1.00 0.00 C ATOM 53 C PRO A 6 -3.377 -3.986 -0.356 1.00 0.00 C ATOM 54 O PRO A 6 -2.593 -4.908 -0.455 1.00 0.00 O ATOM 55 CB PRO A 6 -4.746 -4.627 1.657 1.00 0.00 C ATOM 56 CG PRO A 6 -6.167 -4.322 1.274 1.00 0.00 C ATOM 57 CD PRO A 6 -6.241 -2.880 0.842 1.00 0.00 C ATOM 0 HA PRO A 6 -3.018 -3.274 1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.448 -5.613 1.301 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.625 -4.629 2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.492 -4.978 0.466 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.834 -4.501 2.117 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.675 -2.786 -0.153 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.865 -2.295 1.518 1.00 0.00 H new ATOM 65 N ARG A 7 -3.806 -3.347 -1.410 1.00 0.00 N ATOM 66 CA ARG A 7 -3.333 -3.749 -2.766 1.00 0.00 C ATOM 67 C ARG A 7 -2.429 -2.667 -3.363 1.00 0.00 C ATOM 68 O ARG A 7 -1.927 -2.800 -4.462 1.00 0.00 O ATOM 69 CB ARG A 7 -4.603 -3.899 -3.598 1.00 0.00 C ATOM 70 CG ARG A 7 -5.198 -2.517 -3.858 1.00 0.00 C ATOM 71 CD ARG A 7 -6.617 -2.668 -4.408 1.00 0.00 C ATOM 72 NE ARG A 7 -6.450 -3.399 -5.695 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.943 -2.790 -6.734 1.00 0.00 C ATOM 74 NH1 ARG A 7 -5.589 -1.535 -6.652 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.791 -3.437 -7.857 1.00 0.00 N ATOM 0 H ARG A 7 -4.462 -2.566 -1.392 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.748 -4.668 -2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.377 -4.395 -4.542 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.324 -4.526 -3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.214 -1.937 -2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.578 -1.970 -4.568 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.252 -3.223 -3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.087 -1.697 -4.563 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.732 -4.377 -5.765 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.708 -1.028 -5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.194 -1.063 -7.465 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.068 -4.417 -7.923 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.395 -2.963 -8.669 1.00 0.00 H new ATOM 89 N CYS A 8 -2.218 -1.597 -2.652 1.00 0.00 N ATOM 90 CA CYS A 8 -1.348 -0.509 -3.184 1.00 0.00 C ATOM 91 C CYS A 8 -0.327 -0.085 -2.127 1.00 0.00 C ATOM 92 O CYS A 8 0.416 0.858 -2.311 1.00 0.00 O ATOM 93 CB CYS A 8 -2.302 0.643 -3.499 1.00 0.00 C ATOM 94 SG CYS A 8 -1.663 1.594 -4.899 1.00 0.00 S ATOM 0 H CYS A 8 -2.609 -1.427 -1.726 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.784 -0.823 -4.062 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.293 0.254 -3.732 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.410 1.288 -2.627 1.00 0.00 H new ATOM 99 N ARG A 9 -0.284 -0.773 -1.017 1.00 0.00 N ATOM 100 CA ARG A 9 0.692 -0.401 0.046 1.00 0.00 C ATOM 101 C ARG A 9 2.037 -1.075 -0.211 1.00 0.00 C ATOM 102 O ARG A 9 2.553 -1.798 0.619 1.00 0.00 O ATOM 103 CB ARG A 9 0.077 -0.902 1.349 1.00 0.00 C ATOM 104 CG ARG A 9 -0.378 0.299 2.174 1.00 0.00 C ATOM 105 CD ARG A 9 -1.025 -0.185 3.473 1.00 0.00 C ATOM 106 NE ARG A 9 -2.484 0.057 3.294 1.00 0.00 N ATOM 107 CZ ARG A 9 -3.306 -0.133 4.292 1.00 0.00 C ATOM 108 NH1 ARG A 9 -2.853 -0.529 5.451 1.00 0.00 N ATOM 109 NH2 ARG A 9 -4.584 0.075 4.130 1.00 0.00 N ATOM 0 H ARG A 9 -0.880 -1.572 -0.802 1.00 0.00 H new ATOM 0 HA ARG A 9 0.878 0.673 0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.768 -1.558 1.139 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.805 -1.490 1.908 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.473 0.942 2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.088 0.897 1.603 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.819 -1.241 3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.638 0.361 4.333 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.842 0.371 2.392 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.854 -0.691 5.580 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.498 -0.676 6.227 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.940 0.385 3.226 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.227 -0.073 4.908 1.00 0.00 H new ATOM 123 N TRP A 10 2.611 -0.833 -1.352 1.00 0.00 N ATOM 124 CA TRP A 10 3.931 -1.448 -1.669 1.00 0.00 C ATOM 125 C TRP A 10 5.028 -0.774 -0.842 1.00 0.00 C ATOM 126 O TRP A 10 5.402 -1.243 0.214 1.00 0.00 O ATOM 127 CB TRP A 10 4.142 -1.196 -3.164 1.00 0.00 C ATOM 128 CG TRP A 10 3.355 -2.197 -3.951 1.00 0.00 C ATOM 129 CD1 TRP A 10 2.063 -2.049 -4.323 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.784 -3.491 -4.470 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.670 -3.169 -5.034 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.697 -4.086 -5.152 1.00 0.00 C ATOM 133 CE3 TRP A 10 4.999 -4.200 -4.416 1.00 0.00 C ATOM 134 CZ2 TRP A 10 2.809 -5.338 -5.758 1.00 0.00 C ATOM 135 CZ3 TRP A 10 5.115 -5.460 -5.025 1.00 0.00 C ATOM 136 CH2 TRP A 10 4.021 -6.029 -5.695 1.00 0.00 C ATOM 0 H TRP A 10 2.225 -0.235 -2.082 1.00 0.00 H new ATOM 0 HA TRP A 10 3.963 -2.512 -1.435 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.827 -0.185 -3.422 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.201 -1.273 -3.412 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.440 -1.195 -4.101 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.737 -3.302 -5.423 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.847 -3.772 -3.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.963 -5.770 -6.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.052 -5.995 -4.977 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.116 -6.999 -6.161 1.00 0.00 H new ATOM 147 N ARG A 11 5.539 0.328 -1.313 1.00 0.00 N ATOM 148 CA ARG A 11 6.606 1.041 -0.555 1.00 0.00 C ATOM 149 C ARG A 11 6.018 1.691 0.702 1.00 0.00 C ATOM 150 O ARG A 11 6.727 2.263 1.506 1.00 0.00 O ATOM 151 CB ARG A 11 7.116 2.112 -1.518 1.00 0.00 C ATOM 152 CG ARG A 11 5.952 3.013 -1.935 1.00 0.00 C ATOM 153 CD ARG A 11 5.944 3.167 -3.456 1.00 0.00 C ATOM 154 NE ARG A 11 4.775 2.368 -3.920 1.00 0.00 N ATOM 155 CZ ARG A 11 4.397 2.421 -5.168 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.040 3.177 -6.016 1.00 0.00 N ATOM 157 NH2 ARG A 11 3.375 1.718 -5.568 1.00 0.00 N ATOM 0 H ARG A 11 5.264 0.767 -2.192 1.00 0.00 H new ATOM 0 HA ARG A 11 7.400 0.371 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.897 2.704 -1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.562 1.645 -2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.008 2.585 -1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.047 3.990 -1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.847 4.213 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.872 2.800 -3.894 1.00 0.00 H new ATOM 0 HE ARG A 11 4.269 1.778 -3.260 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.840 3.728 -5.704 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.743 3.217 -6.991 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.872 1.127 -4.906 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.078 1.758 -6.543 1.00 0.00 H new ATOM 171 N CYS A 12 4.726 1.611 0.874 1.00 0.00 N ATOM 172 CA CYS A 12 4.095 2.231 2.076 1.00 0.00 C ATOM 173 C CYS A 12 4.566 1.529 3.353 1.00 0.00 C ATOM 174 O CYS A 12 5.451 1.999 4.040 1.00 0.00 O ATOM 175 CB CYS A 12 2.590 2.032 1.885 1.00 0.00 C ATOM 176 SG CYS A 12 2.017 3.040 0.495 1.00 0.00 S ATOM 0 H CYS A 12 4.081 1.144 0.236 1.00 0.00 H new ATOM 0 HA CYS A 12 4.360 3.283 2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.373 0.980 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.058 2.311 2.794 1.00 0.00 H new ATOM 181 N ARG A 13 3.976 0.411 3.680 1.00 0.00 N ATOM 182 CA ARG A 13 4.383 -0.316 4.915 1.00 0.00 C ATOM 183 C ARG A 13 4.528 0.664 6.082 1.00 0.00 C ATOM 184 O ARG A 13 4.362 0.306 7.232 1.00 0.00 O ATOM 185 CB ARG A 13 5.732 -0.956 4.583 1.00 0.00 C ATOM 186 CG ARG A 13 5.876 -2.266 5.363 1.00 0.00 C ATOM 187 CD ARG A 13 6.912 -3.160 4.681 1.00 0.00 C ATOM 188 NE ARG A 13 6.811 -4.469 5.386 1.00 0.00 N ATOM 189 CZ ARG A 13 7.521 -5.489 4.983 1.00 0.00 C ATOM 190 NH1 ARG A 13 8.325 -5.367 3.960 1.00 0.00 N ATOM 191 NH2 ARG A 13 7.429 -6.633 5.604 1.00 0.00 N ATOM 0 H ARG A 13 3.229 -0.030 3.144 1.00 0.00 H new ATOM 0 HA ARG A 13 3.645 -1.061 5.213 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.803 -1.147 3.512 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.544 -0.275 4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.180 -2.058 6.389 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.915 -2.779 5.413 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.702 -3.267 3.617 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.914 -2.741 4.768 1.00 0.00 H new ATOM 0 HE ARG A 13 6.186 -4.569 6.186 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.400 -4.474 3.474 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.878 -6.165 3.648 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.803 -6.730 6.403 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.983 -7.430 5.290 1.00 0.00 H new TER 205 ARG A 13