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+ -117:sc= 0.108 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.3 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.980 9.024 -2.088 1.00 0.00 N ATOM 2 CA GLY A 1 -2.654 8.344 -2.083 1.00 0.00 C ATOM 3 C GLY A 1 -2.856 6.831 -2.180 1.00 0.00 C ATOM 4 O GLY A 1 -3.950 6.329 -2.020 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.057 9.629 -2.930 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.736 8.310 -2.105 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.074 9.608 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.050 8.695 -2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.110 8.591 -1.171 1.00 0.00 H new ATOM 8 N CYS A 2 -1.808 6.100 -2.443 1.00 0.00 N ATOM 9 CA CYS A 2 -1.939 4.618 -2.555 1.00 0.00 C ATOM 10 C CYS A 2 -1.821 3.966 -1.174 1.00 0.00 C ATOM 11 O CYS A 2 -2.078 2.790 -1.009 1.00 0.00 O ATOM 12 CB CYS A 2 -0.782 4.184 -3.453 1.00 0.00 C ATOM 13 SG CYS A 2 -1.417 3.774 -5.097 1.00 0.00 S ATOM 0 H CYS A 2 -0.866 6.464 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.905 4.321 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.044 4.983 -3.525 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.276 3.321 -3.021 1.00 0.00 H new ATOM 18 N CYS A 3 -1.433 4.719 -0.181 1.00 0.00 N ATOM 19 CA CYS A 3 -1.299 4.139 1.186 1.00 0.00 C ATOM 20 C CYS A 3 -2.673 4.047 1.860 1.00 0.00 C ATOM 21 O CYS A 3 -2.852 4.469 2.985 1.00 0.00 O ATOM 22 CB CYS A 3 -0.390 5.109 1.940 1.00 0.00 C ATOM 23 SG CYS A 3 0.988 4.193 2.677 1.00 0.00 S ATOM 0 H CYS A 3 -1.203 5.710 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.889 3.129 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.011 5.873 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.955 5.625 2.716 1.00 0.00 H new ATOM 28 N SER A 4 -3.641 3.498 1.178 1.00 0.00 N ATOM 29 CA SER A 4 -5.003 3.373 1.775 1.00 0.00 C ATOM 30 C SER A 4 -5.389 1.896 1.889 1.00 0.00 C ATOM 31 O SER A 4 -5.909 1.454 2.894 1.00 0.00 O ATOM 32 CB SER A 4 -5.928 4.093 0.797 1.00 0.00 C ATOM 33 OG SER A 4 -5.948 3.385 -0.436 1.00 0.00 O ATOM 0 H SER A 4 -3.548 3.130 0.231 1.00 0.00 H new ATOM 0 HA SER A 4 -5.060 3.798 2.777 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.935 4.156 1.210 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.584 5.115 0.638 1.00 0.00 H new ATOM 0 HG SER A 4 -6.542 3.843 -1.067 1.00 0.00 H new ATOM 39 N ASP A 5 -5.134 1.131 0.865 1.00 0.00 N ATOM 40 CA ASP A 5 -5.479 -0.321 0.910 1.00 0.00 C ATOM 41 C ASP A 5 -4.210 -1.169 0.813 1.00 0.00 C ATOM 42 O ASP A 5 -3.123 -0.648 0.664 1.00 0.00 O ATOM 43 CB ASP A 5 -6.399 -0.586 -0.293 1.00 0.00 C ATOM 44 CG ASP A 5 -6.085 0.384 -1.439 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.939 0.785 -1.553 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.999 0.705 -2.183 1.00 0.00 O ATOM 0 H ASP A 5 -4.701 1.447 -0.003 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.973 -0.583 1.846 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.273 -1.613 -0.634 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.441 -0.476 0.008 1.00 0.00 H new ATOM 51 N PRO A 6 -4.399 -2.454 0.917 1.00 0.00 N ATOM 52 CA PRO A 6 -3.274 -3.405 0.859 1.00 0.00 C ATOM 53 C PRO A 6 -2.985 -3.807 -0.590 1.00 0.00 C ATOM 54 O PRO A 6 -2.501 -4.887 -0.859 1.00 0.00 O ATOM 55 CB PRO A 6 -3.794 -4.594 1.661 1.00 0.00 C ATOM 56 CG PRO A 6 -5.295 -4.517 1.580 1.00 0.00 C ATOM 57 CD PRO A 6 -5.675 -3.141 1.093 1.00 0.00 C ATOM 0 HA PRO A 6 -2.340 -3.000 1.248 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.428 -5.534 1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.455 -4.546 2.696 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.678 -5.279 0.901 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.738 -4.709 2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.232 -3.190 0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.308 -2.625 1.815 1.00 0.00 H new ATOM 65 N ARG A 7 -3.280 -2.946 -1.525 1.00 0.00 N ATOM 66 CA ARG A 7 -3.022 -3.285 -2.953 1.00 0.00 C ATOM 67 C ARG A 7 -2.043 -2.283 -3.573 1.00 0.00 C ATOM 68 O ARG A 7 -1.498 -2.513 -4.634 1.00 0.00 O ATOM 69 CB ARG A 7 -4.388 -3.197 -3.634 1.00 0.00 C ATOM 70 CG ARG A 7 -5.421 -3.984 -2.823 1.00 0.00 C ATOM 71 CD ARG A 7 -6.594 -4.369 -3.727 1.00 0.00 C ATOM 72 NE ARG A 7 -7.667 -3.388 -3.403 1.00 0.00 N ATOM 73 CZ ARG A 7 -8.678 -3.230 -4.214 1.00 0.00 C ATOM 74 NH1 ARG A 7 -8.746 -3.921 -5.319 1.00 0.00 N ATOM 75 NH2 ARG A 7 -9.618 -2.374 -3.922 1.00 0.00 N ATOM 0 H ARG A 7 -3.687 -2.025 -1.363 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.573 -4.272 -3.067 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.696 -2.155 -3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.326 -3.595 -4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.963 -4.879 -2.402 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.776 -3.383 -1.985 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.315 -4.316 -4.779 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.922 -5.391 -3.535 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.612 -2.838 -2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.008 -4.586 -5.551 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.537 -3.796 -5.951 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.562 -1.829 -3.061 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.409 -2.249 -4.554 1.00 0.00 H new ATOM 89 N CYS A 8 -1.817 -1.169 -2.927 1.00 0.00 N ATOM 90 CA CYS A 8 -0.872 -0.162 -3.500 1.00 0.00 C ATOM 91 C CYS A 8 0.088 0.368 -2.428 1.00 0.00 C ATOM 92 O CYS A 8 0.963 1.161 -2.711 1.00 0.00 O ATOM 93 CB CYS A 8 -1.763 0.967 -4.017 1.00 0.00 C ATOM 94 SG CYS A 8 -0.911 1.836 -5.357 1.00 0.00 S ATOM 0 H CYS A 8 -2.241 -0.913 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.251 -0.595 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.710 0.563 -4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.996 1.660 -3.209 1.00 0.00 H new ATOM 99 N ARG A 9 -0.065 -0.054 -1.203 1.00 0.00 N ATOM 100 CA ARG A 9 0.849 0.444 -0.132 1.00 0.00 C ATOM 101 C ARG A 9 1.972 -0.564 0.124 1.00 0.00 C ATOM 102 O ARG A 9 2.476 -0.683 1.224 1.00 0.00 O ATOM 103 CB ARG A 9 -0.037 0.613 1.106 1.00 0.00 C ATOM 104 CG ARG A 9 -0.307 -0.748 1.759 1.00 0.00 C ATOM 105 CD ARG A 9 0.214 -0.731 3.201 1.00 0.00 C ATOM 106 NE ARG A 9 -0.397 -1.928 3.845 1.00 0.00 N ATOM 107 CZ ARG A 9 -0.072 -2.251 5.070 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.780 -1.521 5.739 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.604 -3.305 5.626 1.00 0.00 N ATOM 0 H ARG A 9 -0.777 -0.717 -0.897 1.00 0.00 H new ATOM 0 HA ARG A 9 1.334 1.381 -0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.449 1.277 1.821 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.980 1.082 0.825 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.375 -0.963 1.749 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.183 -1.540 1.192 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.303 -0.780 3.228 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.076 0.185 3.715 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.069 -2.496 3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.194 -0.696 5.306 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.031 -1.776 6.694 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.271 -3.874 5.105 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.353 -3.560 6.581 1.00 0.00 H new ATOM 123 N TRP A 10 2.372 -1.289 -0.885 1.00 0.00 N ATOM 124 CA TRP A 10 3.465 -2.285 -0.703 1.00 0.00 C ATOM 125 C TRP A 10 4.751 -1.575 -0.275 1.00 0.00 C ATOM 126 O TRP A 10 5.236 -1.754 0.825 1.00 0.00 O ATOM 127 CB TRP A 10 3.636 -2.942 -2.074 1.00 0.00 C ATOM 128 CG TRP A 10 2.428 -3.770 -2.384 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.233 -3.281 -2.790 1.00 0.00 C ATOM 130 CD2 TRP A 10 2.276 -5.219 -2.319 1.00 0.00 C ATOM 131 NE1 TRP A 10 0.358 -4.336 -2.975 1.00 0.00 N ATOM 132 CE2 TRP A 10 0.954 -5.550 -2.699 1.00 0.00 C ATOM 133 CE3 TRP A 10 3.147 -6.268 -1.971 1.00 0.00 C ATOM 134 CZ2 TRP A 10 0.510 -6.873 -2.733 1.00 0.00 C ATOM 135 CZ3 TRP A 10 2.705 -7.601 -2.004 1.00 0.00 C ATOM 136 CH2 TRP A 10 1.389 -7.903 -2.385 1.00 0.00 C ATOM 0 H TRP A 10 1.988 -1.234 -1.828 1.00 0.00 H new ATOM 0 HA TRP A 10 3.236 -3.020 0.069 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.774 -2.179 -2.840 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.530 -3.566 -2.081 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.001 -2.238 -2.944 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.610 -4.230 -3.278 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.162 -6.047 -1.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.505 -7.099 -3.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.382 -8.398 -1.735 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.055 -8.930 -2.409 1.00 0.00 H new ATOM 147 N ARG A 11 5.306 -0.768 -1.135 1.00 0.00 N ATOM 148 CA ARG A 11 6.559 -0.042 -0.781 1.00 0.00 C ATOM 149 C ARG A 11 6.223 1.314 -0.150 1.00 0.00 C ATOM 150 O ARG A 11 6.969 2.266 -0.268 1.00 0.00 O ATOM 151 CB ARG A 11 7.286 0.143 -2.111 1.00 0.00 C ATOM 152 CG ARG A 11 8.292 -0.998 -2.334 1.00 0.00 C ATOM 153 CD ARG A 11 7.681 -2.347 -1.948 1.00 0.00 C ATOM 154 NE ARG A 11 7.037 -2.825 -3.202 1.00 0.00 N ATOM 155 CZ ARG A 11 7.568 -3.785 -3.923 1.00 0.00 C ATOM 156 NH1 ARG A 11 8.720 -4.318 -3.602 1.00 0.00 N ATOM 157 NH2 ARG A 11 6.948 -4.199 -4.994 1.00 0.00 N ATOM 0 H ARG A 11 4.946 -0.579 -2.070 1.00 0.00 H new ATOM 0 HA ARG A 11 7.167 -0.582 -0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.564 0.165 -2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.805 1.101 -2.119 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.599 -1.019 -3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.190 -0.818 -1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.443 -3.045 -1.600 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.955 -2.240 -1.142 1.00 0.00 H new ATOM 0 HE ARG A 11 6.163 -2.397 -3.508 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.223 -3.988 -2.778 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.115 -5.063 -4.176 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.059 -3.777 -5.264 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.352 -4.944 -5.561 1.00 0.00 H new ATOM 171 N CYS A 12 5.104 1.409 0.515 1.00 0.00 N ATOM 172 CA CYS A 12 4.719 2.704 1.147 1.00 0.00 C ATOM 173 C CYS A 12 5.580 2.972 2.386 1.00 0.00 C ATOM 174 O CYS A 12 5.737 4.099 2.810 1.00 0.00 O ATOM 175 CB CYS A 12 3.252 2.529 1.543 1.00 0.00 C ATOM 176 SG CYS A 12 2.347 4.058 1.188 1.00 0.00 S ATOM 0 H CYS A 12 4.440 0.647 0.648 1.00 0.00 H new ATOM 0 HA CYS A 12 4.864 3.549 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.812 1.697 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.176 2.286 2.603 1.00 0.00 H new ATOM 181 N ARG A 13 6.136 1.945 2.970 1.00 0.00 N ATOM 182 CA ARG A 13 6.984 2.144 4.181 1.00 0.00 C ATOM 183 C ARG A 13 6.183 2.848 5.280 1.00 0.00 C ATOM 184 O ARG A 13 5.096 2.436 5.631 1.00 0.00 O ATOM 185 CB ARG A 13 8.140 3.031 3.714 1.00 0.00 C ATOM 186 CG ARG A 13 9.258 2.159 3.143 1.00 0.00 C ATOM 187 CD ARG A 13 10.152 3.009 2.236 1.00 0.00 C ATOM 188 NE ARG A 13 9.829 2.566 0.851 1.00 0.00 N ATOM 189 CZ ARG A 13 10.378 3.165 -0.173 1.00 0.00 C ATOM 190 NH1 ARG A 13 11.217 4.148 0.014 1.00 0.00 N ATOM 191 NH2 ARG A 13 10.088 2.779 -1.386 1.00 0.00 N ATOM 0 H ARG A 13 6.040 0.978 2.661 1.00 0.00 H new ATOM 0 HA ARG A 13 7.334 1.200 4.597 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.790 3.733 2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.517 3.623 4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.847 1.728 3.952 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.834 1.328 2.579 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.950 4.072 2.367 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.207 2.854 2.464 1.00 0.00 H new ATOM 0 HE ARG A 13 9.179 1.794 0.701 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.446 4.450 0.961 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.644 4.614 -0.787 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.434 2.011 -1.534 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.516 3.246 -2.186 1.00 0.00 H new TER 205 ARG A 13