USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 112 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 Set 1.1: A 4 CYS SG : rot -55:sc= 0.46 USER MOD Set 1.2: A 8 CYS SG : rot -61:sc= 0.618 USER MOD Set 1.3: A 10 CYS SG : rot 159:sc= 0.515 USER MOD Set 1.4: A 14 CYS SG : rot -2:sc= -0.894 USER MOD Set 1.5: A 20 CYS SG : rot 180:sc= 0 USER MOD Set 1.6: A 22 CYS SG : rot 59:sc= 0.0813 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 23 THR OG1 : rot -127:sc= -0.101 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -3.292 2.150 -4.920 1.00 42.43 N ATOM 27 CA CYS A 4 -3.616 1.612 -3.621 1.00 62.13 C ATOM 28 C CYS A 4 -5.077 1.796 -3.274 1.00 62.43 C ATOM 29 O CYS A 4 -5.659 2.846 -3.525 1.00 63.20 O ATOM 30 CB CYS A 4 -2.755 2.249 -2.555 1.00 41.12 C ATOM 31 SG CYS A 4 -1.319 1.201 -2.251 1.00 72.14 S ATOM 0 HA CYS A 4 -3.416 0.541 -3.661 1.00 62.13 H new ATOM 0 HB2 CYS A 4 -2.436 3.241 -2.873 1.00 41.12 H new ATOM 0 HB3 CYS A 4 -3.328 2.378 -1.637 1.00 41.12 H new ATOM 0 HG CYS A 4 -1.714 -0.003 -1.959 1.00 72.14 H new ATOM 36 N ASP A 5 -5.601 0.775 -2.604 1.00 20.21 N ATOM 37 CA ASP A 5 -6.971 0.654 -2.151 1.00 74.14 C ATOM 38 C ASP A 5 -6.944 -0.212 -0.898 1.00 64.30 C ATOM 39 O ASP A 5 -5.940 -0.882 -0.639 1.00 22.02 O ATOM 40 CB ASP A 5 -7.774 -0.102 -3.221 1.00 33.22 C ATOM 41 CG ASP A 5 -7.681 0.518 -4.608 1.00 3.53 C ATOM 42 OD1 ASP A 5 -8.453 1.448 -4.924 1.00 61.43 O ATOM 43 OD2 ASP A 5 -6.755 0.126 -5.360 1.00 71.23 O ATOM 0 H ASP A 5 -5.040 -0.038 -2.350 1.00 20.21 H new ATOM 0 HA ASP A 5 -7.413 1.633 -1.964 1.00 74.14 H new ATOM 0 HB2 ASP A 5 -7.420 -1.132 -3.269 1.00 33.22 H new ATOM 0 HB3 ASP A 5 -8.821 -0.139 -2.919 1.00 33.22 H new ATOM 48 N ASP A 6 -8.045 -0.285 -0.162 1.00 24.43 N ATOM 49 CA ASP A 6 -8.163 -1.096 1.053 1.00 54.51 C ATOM 50 C ASP A 6 -8.430 -2.568 0.711 1.00 71.14 C ATOM 51 O ASP A 6 -8.786 -3.386 1.562 1.00 52.15 O ATOM 52 CB ASP A 6 -9.252 -0.543 1.975 1.00 64.53 C ATOM 53 CG ASP A 6 -9.114 -1.114 3.389 1.00 13.03 C ATOM 54 OD1 ASP A 6 -7.975 -1.339 3.860 1.00 4.45 O ATOM 55 OD2 ASP A 6 -10.154 -1.343 4.038 1.00 73.15 O ATOM 0 H ASP A 6 -8.898 0.224 -0.392 1.00 24.43 H new ATOM 0 HA ASP A 6 -7.212 -1.044 1.584 1.00 54.51 H new ATOM 0 HB2 ASP A 6 -9.187 0.544 2.010 1.00 64.53 H new ATOM 0 HB3 ASP A 6 -10.234 -0.791 1.573 1.00 64.53 H new ATOM 60 N LYS A 7 -8.340 -2.920 -0.575 1.00 52.20 N ATOM 61 CA LYS A 7 -8.526 -4.274 -1.109 1.00 32.42 C ATOM 62 C LYS A 7 -7.168 -4.844 -1.496 1.00 71.24 C ATOM 63 O LYS A 7 -7.006 -6.055 -1.577 1.00 33.43 O ATOM 64 CB LYS A 7 -9.567 -4.342 -2.242 1.00 21.21 C ATOM 65 CG LYS A 7 -9.193 -3.641 -3.557 1.00 14.04 C ATOM 66 CD LYS A 7 -10.382 -3.564 -4.529 1.00 43.42 C ATOM 67 CE LYS A 7 -10.689 -4.890 -5.246 1.00 5.31 C ATOM 68 NZ LYS A 7 -12.128 -5.233 -5.266 1.00 42.40 N ATOM 0 H LYS A 7 -8.126 -2.240 -1.305 1.00 52.20 H new ATOM 0 HA LYS A 7 -8.953 -4.903 -0.328 1.00 32.42 H new ATOM 0 HB2 LYS A 7 -9.767 -5.391 -2.459 1.00 21.21 H new ATOM 0 HB3 LYS A 7 -10.498 -3.909 -1.877 1.00 21.21 H new ATOM 0 HG2 LYS A 7 -8.835 -2.634 -3.342 1.00 14.04 H new ATOM 0 HG3 LYS A 7 -8.371 -4.177 -4.032 1.00 14.04 H new ATOM 0 HD2 LYS A 7 -11.268 -3.246 -3.979 1.00 43.42 H new ATOM 0 HD3 LYS A 7 -10.178 -2.797 -5.276 1.00 43.42 H new ATOM 0 HE2 LYS A 7 -10.324 -4.832 -6.271 1.00 5.31 H new ATOM 0 HE3 LYS A 7 -10.139 -5.694 -4.757 1.00 5.31 H new ATOM 0 HZ1 LYS A 7 -12.263 -6.136 -5.763 1.00 42.40 H new ATOM 0 HZ2 LYS A 7 -12.478 -5.319 -4.290 1.00 42.40 H new ATOM 0 HZ3 LYS A 7 -12.656 -4.485 -5.758 1.00 42.40 H new ATOM 82 N CYS A 8 -6.170 -3.985 -1.717 1.00 50.44 N ATOM 83 CA CYS A 8 -4.824 -4.419 -2.063 1.00 13.21 C ATOM 84 C CYS A 8 -4.054 -4.885 -0.824 1.00 35.14 C ATOM 85 O CYS A 8 -2.874 -5.209 -0.941 1.00 5.22 O ATOM 86 CB CYS A 8 -4.029 -3.261 -2.681 1.00 41.33 C ATOM 87 SG CYS A 8 -3.418 -2.005 -1.508 1.00 30.13 S ATOM 0 H CYS A 8 -6.277 -2.972 -1.660 1.00 50.44 H new ATOM 0 HA CYS A 8 -4.930 -5.241 -2.771 1.00 13.21 H new ATOM 0 HB2 CYS A 8 -3.176 -3.676 -3.217 1.00 41.33 H new ATOM 0 HB3 CYS A 8 -4.659 -2.765 -3.420 1.00 41.33 H new ATOM 0 HG CYS A 8 -4.425 -1.455 -0.898 1.00 30.13 H new ATOM 92 N GLY A 9 -4.637 -4.789 0.372 1.00 4.45 N ATOM 93 CA GLY A 9 -3.985 -5.170 1.603 1.00 24.54 C ATOM 94 C GLY A 9 -3.150 -4.013 2.136 1.00 5.23 C ATOM 95 O GLY A 9 -1.958 -4.197 2.389 1.00 62.22 O ATOM 0 H GLY A 9 -5.586 -4.439 0.503 1.00 4.45 H new ATOM 0 HA2 GLY A 9 -4.731 -5.461 2.343 1.00 24.54 H new ATOM 0 HA3 GLY A 9 -3.349 -6.039 1.432 1.00 24.54 H new ATOM 99 N CYS A 10 -3.640 -2.768 2.109 1.00 51.41 N ATOM 100 CA CYS A 10 -2.909 -1.638 2.658 1.00 72.13 C ATOM 101 C CYS A 10 -3.945 -0.852 3.430 1.00 75.44 C ATOM 102 O CYS A 10 -4.981 -0.539 2.846 1.00 42.35 O ATOM 103 CB CYS A 10 -2.399 -0.643 1.618 1.00 73.31 C ATOM 104 SG CYS A 10 -0.754 -0.785 0.857 1.00 73.21 S ATOM 0 H CYS A 10 -4.546 -2.525 1.708 1.00 51.41 H new ATOM 0 HA CYS A 10 -2.054 -2.032 3.207 1.00 72.13 H new ATOM 0 HB2 CYS A 10 -3.122 -0.646 0.802 1.00 73.31 H new ATOM 0 HB3 CYS A 10 -2.445 0.343 2.080 1.00 73.31 H new ATOM 0 HG CYS A 10 -0.735 -0.125 -0.263 1.00 73.21 H new ATOM 109 N ALA A 11 -3.633 -0.486 4.668 1.00 1.15 N ATOM 110 CA ALA A 11 -4.546 0.298 5.460 1.00 41.13 C ATOM 111 C ALA A 11 -4.731 1.628 4.731 1.00 25.22 C ATOM 112 O ALA A 11 -3.801 2.134 4.085 1.00 51.30 O ATOM 113 CB ALA A 11 -3.997 0.509 6.873 1.00 14.12 C ATOM 0 H ALA A 11 -2.757 -0.723 5.134 1.00 1.15 H new ATOM 0 HA ALA A 11 -5.503 -0.212 5.574 1.00 41.13 H new ATOM 0 HB1 ALA A 11 -4.703 1.104 7.453 1.00 14.12 H new ATOM 0 HB2 ALA A 11 -3.854 -0.458 7.356 1.00 14.12 H new ATOM 0 HB3 ALA A 11 -3.042 1.032 6.818 1.00 14.12 H new ATOM 119 N VAL A 12 -5.930 2.173 4.831 1.00 4.03 N ATOM 120 CA VAL A 12 -6.296 3.433 4.213 1.00 0.11 C ATOM 121 C VAL A 12 -6.703 4.437 5.301 1.00 73.14 C ATOM 122 O VAL A 12 -7.278 4.010 6.308 1.00 71.44 O ATOM 123 CB VAL A 12 -7.367 3.242 3.125 1.00 64.33 C ATOM 124 CG1 VAL A 12 -6.859 2.316 2.010 1.00 63.40 C ATOM 125 CG2 VAL A 12 -8.707 2.725 3.660 1.00 63.22 C ATOM 0 H VAL A 12 -6.692 1.742 5.355 1.00 4.03 H new ATOM 0 HA VAL A 12 -5.432 3.846 3.692 1.00 0.11 H new ATOM 0 HB VAL A 12 -7.553 4.238 2.722 1.00 64.33 H new ATOM 0 HG11 VAL A 12 -7.635 2.198 1.254 1.00 63.40 H new ATOM 0 HG12 VAL A 12 -5.970 2.751 1.553 1.00 63.40 H new ATOM 0 HG13 VAL A 12 -6.611 1.342 2.431 1.00 63.40 H new ATOM 0 HG21 VAL A 12 -9.411 2.616 2.835 1.00 63.22 H new ATOM 0 HG22 VAL A 12 -8.558 1.758 4.140 1.00 63.22 H new ATOM 0 HG23 VAL A 12 -9.107 3.433 4.386 1.00 63.22 H new ATOM 135 N PRO A 13 -6.413 5.742 5.141 1.00 60.30 N ATOM 136 CA PRO A 13 -5.706 6.329 4.007 1.00 34.14 C ATOM 137 C PRO A 13 -4.230 5.912 4.060 1.00 60.34 C ATOM 138 O PRO A 13 -3.613 5.883 5.129 1.00 2.52 O ATOM 139 CB PRO A 13 -5.888 7.840 4.161 1.00 71.52 C ATOM 140 CG PRO A 13 -6.031 8.045 5.668 1.00 24.14 C ATOM 141 CD PRO A 13 -6.750 6.771 6.117 1.00 0.53 C ATOM 0 HA PRO A 13 -6.086 5.997 3.041 1.00 34.14 H new ATOM 0 HB2 PRO A 13 -5.033 8.387 3.763 1.00 71.52 H new ATOM 0 HB3 PRO A 13 -6.769 8.192 3.625 1.00 71.52 H new ATOM 0 HG2 PRO A 13 -5.062 8.156 6.155 1.00 24.14 H new ATOM 0 HG3 PRO A 13 -6.609 8.939 5.901 1.00 24.14 H new ATOM 0 HD2 PRO A 13 -6.431 6.477 7.117 1.00 0.53 H new ATOM 0 HD3 PRO A 13 -7.828 6.928 6.159 1.00 0.53 H new ATOM 149 N CYS A 14 -3.665 5.495 2.921 1.00 51.52 N ATOM 150 CA CYS A 14 -2.262 5.091 2.895 1.00 44.15 C ATOM 151 C CYS A 14 -1.388 6.321 3.202 1.00 62.02 C ATOM 152 O CYS A 14 -1.715 7.401 2.710 1.00 34.00 O ATOM 153 CB CYS A 14 -1.879 4.519 1.528 1.00 30.22 C ATOM 154 SG CYS A 14 -2.316 2.793 1.197 1.00 10.14 S ATOM 0 H CYS A 14 -4.148 5.430 2.025 1.00 51.52 H new ATOM 0 HA CYS A 14 -2.104 4.314 3.643 1.00 44.15 H new ATOM 0 HB2 CYS A 14 -2.345 5.138 0.761 1.00 30.22 H new ATOM 0 HB3 CYS A 14 -0.800 4.622 1.409 1.00 30.22 H new ATOM 0 HG CYS A 14 -2.875 2.277 2.251 1.00 10.14 H new ATOM 159 N PRO A 15 -0.247 6.171 3.900 1.00 74.03 N ATOM 160 CA PRO A 15 0.620 7.292 4.243 1.00 31.13 C ATOM 161 C PRO A 15 1.253 7.942 3.015 1.00 62.14 C ATOM 162 O PRO A 15 1.268 9.166 2.899 1.00 12.11 O ATOM 163 CB PRO A 15 1.658 6.734 5.224 1.00 33.14 C ATOM 164 CG PRO A 15 1.674 5.234 4.942 1.00 33.25 C ATOM 165 CD PRO A 15 0.241 4.949 4.512 1.00 50.03 C ATOM 0 HA PRO A 15 0.051 8.101 4.701 1.00 31.13 H new ATOM 0 HB2 PRO A 15 2.639 7.180 5.061 1.00 33.14 H new ATOM 0 HB3 PRO A 15 1.381 6.942 6.257 1.00 33.14 H new ATOM 0 HG2 PRO A 15 2.388 4.978 4.159 1.00 33.25 H new ATOM 0 HG3 PRO A 15 1.951 4.660 5.826 1.00 33.25 H new ATOM 0 HD2 PRO A 15 0.204 4.118 3.807 1.00 50.03 H new ATOM 0 HD3 PRO A 15 -0.374 4.669 5.367 1.00 50.03 H new ATOM 173 N GLY A 16 1.757 7.141 2.076 1.00 23.45 N ATOM 174 CA GLY A 16 2.380 7.626 0.858 1.00 34.53 C ATOM 175 C GLY A 16 3.573 6.764 0.523 1.00 75.23 C ATOM 176 O GLY A 16 3.468 5.909 -0.355 1.00 33.42 O ATOM 0 H GLY A 16 1.741 6.124 2.147 1.00 23.45 H new ATOM 0 HA2 GLY A 16 1.663 7.607 0.038 1.00 34.53 H new ATOM 0 HA3 GLY A 16 2.692 8.663 0.985 1.00 34.53 H new ATOM 180 N GLY A 17 4.672 6.962 1.242 1.00 21.22 N ATOM 181 CA GLY A 17 5.917 6.229 1.080 1.00 1.23 C ATOM 182 C GLY A 17 6.217 5.482 2.368 1.00 21.23 C ATOM 183 O GLY A 17 6.048 4.262 2.436 1.00 14.12 O ATOM 0 H GLY A 17 4.720 7.664 1.980 1.00 21.22 H new ATOM 0 HA2 GLY A 17 5.837 5.529 0.248 1.00 1.23 H new ATOM 0 HA3 GLY A 17 6.731 6.915 0.843 1.00 1.23 H new ATOM 187 N THR A 18 6.603 6.239 3.388 1.00 65.13 N ATOM 188 CA THR A 18 6.951 5.813 4.733 1.00 14.40 C ATOM 189 C THR A 18 5.847 4.903 5.301 1.00 43.43 C ATOM 190 O THR A 18 4.702 5.338 5.461 1.00 41.52 O ATOM 191 CB THR A 18 7.147 7.101 5.561 1.00 60.12 C ATOM 192 OG1 THR A 18 7.769 8.117 4.777 1.00 54.33 O ATOM 193 CG2 THR A 18 7.945 6.890 6.844 1.00 45.20 C ATOM 0 H THR A 18 6.687 7.250 3.284 1.00 65.13 H new ATOM 0 HA THR A 18 7.866 5.221 4.755 1.00 14.40 H new ATOM 0 HB THR A 18 6.145 7.414 5.856 1.00 60.12 H new ATOM 0 HG1 THR A 18 7.883 8.925 5.319 1.00 54.33 H new ATOM 0 HG21 THR A 18 8.042 7.838 7.372 1.00 45.20 H new ATOM 0 HG22 THR A 18 7.428 6.171 7.480 1.00 45.20 H new ATOM 0 HG23 THR A 18 8.936 6.509 6.598 1.00 45.20 H new ATOM 201 N GLY A 19 6.152 3.622 5.506 1.00 30.51 N ATOM 202 CA GLY A 19 5.242 2.621 6.049 1.00 54.10 C ATOM 203 C GLY A 19 4.299 1.962 5.040 1.00 61.52 C ATOM 204 O GLY A 19 3.462 1.154 5.442 1.00 44.43 O ATOM 0 H GLY A 19 7.073 3.242 5.290 1.00 30.51 H new ATOM 0 HA2 GLY A 19 5.834 1.841 6.528 1.00 54.10 H new ATOM 0 HA3 GLY A 19 4.640 3.089 6.828 1.00 54.10 H new ATOM 208 N CYS A 20 4.322 2.299 3.745 1.00 71.22 N ATOM 209 CA CYS A 20 3.439 1.671 2.753 1.00 71.12 C ATOM 210 C CYS A 20 3.943 0.220 2.575 1.00 12.11 C ATOM 211 O CYS A 20 5.138 0.025 2.357 1.00 74.35 O ATOM 212 CB CYS A 20 3.413 2.566 1.507 1.00 53.22 C ATOM 213 SG CYS A 20 2.031 2.457 0.338 1.00 63.50 S ATOM 0 H CYS A 20 4.946 3.007 3.357 1.00 71.22 H new ATOM 0 HA CYS A 20 2.392 1.588 3.043 1.00 71.12 H new ATOM 0 HB2 CYS A 20 3.467 3.599 1.850 1.00 53.22 H new ATOM 0 HB3 CYS A 20 4.327 2.368 0.947 1.00 53.22 H new ATOM 0 HG CYS A 20 2.216 3.301 -0.633 1.00 63.50 H new ATOM 218 N ARG A 21 3.070 -0.810 2.572 1.00 12.03 N ATOM 219 CA ARG A 21 3.544 -2.197 2.507 1.00 72.23 C ATOM 220 C ARG A 21 3.811 -2.809 1.144 1.00 42.32 C ATOM 221 O ARG A 21 4.644 -3.700 1.064 1.00 21.13 O ATOM 222 CB ARG A 21 2.670 -3.113 3.396 1.00 63.35 C ATOM 223 CG ARG A 21 1.460 -3.791 2.721 1.00 61.43 C ATOM 224 CD ARG A 21 1.018 -5.063 3.456 1.00 15.24 C ATOM 225 NE ARG A 21 0.014 -4.830 4.504 1.00 52.23 N ATOM 226 CZ ARG A 21 -0.929 -5.705 4.869 1.00 33.21 C ATOM 227 NH1 ARG A 21 -0.883 -6.962 4.439 1.00 51.43 N ATOM 228 NH2 ARG A 21 -1.904 -5.315 5.691 1.00 71.12 N ATOM 0 H ARG A 21 2.056 -0.706 2.613 1.00 12.03 H new ATOM 0 HA ARG A 21 4.557 -2.126 2.904 1.00 72.23 H new ATOM 0 HB2 ARG A 21 3.309 -3.893 3.811 1.00 63.35 H new ATOM 0 HB3 ARG A 21 2.303 -2.522 4.235 1.00 63.35 H new ATOM 0 HG2 ARG A 21 0.627 -3.088 2.683 1.00 61.43 H new ATOM 0 HG3 ARG A 21 1.714 -4.040 1.691 1.00 61.43 H new ATOM 0 HD2 ARG A 21 0.613 -5.768 2.730 1.00 15.24 H new ATOM 0 HD3 ARG A 21 1.893 -5.534 3.904 1.00 15.24 H new ATOM 0 HE ARG A 21 0.038 -3.933 4.989 1.00 52.23 H new ATOM 0 HH11 ARG A 21 -0.125 -7.264 3.827 1.00 51.43 H new ATOM 0 HH12 ARG A 21 -1.606 -7.624 4.721 1.00 51.43 H new ATOM 0 HH21 ARG A 21 -1.927 -4.356 6.036 1.00 71.12 H new ATOM 0 HH22 ARG A 21 -2.627 -5.976 5.974 1.00 71.12 H new ATOM 242 N CYS A 22 3.139 -2.384 0.065 1.00 35.54 N ATOM 243 CA CYS A 22 3.441 -3.037 -1.223 1.00 62.44 C ATOM 244 C CYS A 22 4.839 -2.668 -1.724 1.00 3.04 C ATOM 245 O CYS A 22 5.380 -3.272 -2.644 1.00 74.40 O ATOM 246 CB CYS A 22 2.515 -2.613 -2.363 1.00 61.41 C ATOM 247 SG CYS A 22 0.730 -2.799 -2.198 1.00 32.40 S ATOM 0 H CYS A 22 2.434 -1.647 0.047 1.00 35.54 H new ATOM 0 HA CYS A 22 3.327 -4.098 -1.002 1.00 62.44 H new ATOM 0 HB2 CYS A 22 2.713 -1.560 -2.566 1.00 61.41 H new ATOM 0 HB3 CYS A 22 2.817 -3.171 -3.249 1.00 61.41 H new ATOM 0 HG CYS A 22 0.315 -2.113 -1.175 1.00 32.40 H new ATOM 252 N THR A 23 5.391 -1.627 -1.129 1.00 41.22 N ATOM 253 CA THR A 23 6.658 -1.011 -1.406 1.00 75.12 C ATOM 254 C THR A 23 7.676 -1.275 -0.292 1.00 41.45 C ATOM 255 O THR A 23 8.730 -0.649 -0.295 1.00 23.44 O ATOM 256 CB THR A 23 6.311 0.472 -1.655 1.00 13.21 C ATOM 257 OG1 THR A 23 5.302 0.906 -0.744 1.00 10.15 O ATOM 258 CG2 THR A 23 5.738 0.655 -3.066 1.00 31.43 C ATOM 0 H THR A 23 4.909 -1.152 -0.366 1.00 41.22 H new ATOM 0 HA THR A 23 7.166 -1.424 -2.277 1.00 75.12 H new ATOM 0 HB THR A 23 7.228 1.048 -1.526 1.00 13.21 H new ATOM 0 HG1 THR A 23 4.564 1.315 -1.243 1.00 10.15 H new ATOM 0 HG21 THR A 23 5.498 1.706 -3.228 1.00 31.43 H new ATOM 0 HG22 THR A 23 6.475 0.334 -3.802 1.00 31.43 H new ATOM 0 HG23 THR A 23 4.834 0.056 -3.172 1.00 31.43 H new