USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 99 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 4 -6.682 -0.734 7.827 1.00 0.00 N ATOM 52 CA TRP A 4 -6.425 -2.112 7.300 1.00 0.00 C ATOM 53 C TRP A 4 -5.467 -2.044 6.113 1.00 0.00 C ATOM 54 O TRP A 4 -4.447 -2.706 6.082 1.00 0.00 O ATOM 55 CB TRP A 4 -7.785 -2.655 6.864 1.00 0.00 C ATOM 56 CG TRP A 4 -7.930 -4.063 7.346 1.00 0.00 C ATOM 57 CD1 TRP A 4 -8.921 -4.507 8.150 1.00 0.00 C ATOM 58 CD2 TRP A 4 -7.075 -5.211 7.075 1.00 0.00 C ATOM 59 NE1 TRP A 4 -8.733 -5.857 8.386 1.00 0.00 N ATOM 60 CE2 TRP A 4 -7.609 -6.337 7.745 1.00 0.00 C ATOM 61 CE3 TRP A 4 -5.902 -5.383 6.318 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -7.000 -7.590 7.668 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -5.287 -6.644 6.238 1.00 0.00 C ATOM 64 CH2 TRP A 4 -5.835 -7.744 6.913 1.00 0.00 C ATOM 0 HA TRP A 4 -5.966 -2.756 8.051 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -8.584 -2.035 7.270 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.873 -2.619 5.778 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.728 -3.906 8.544 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -9.350 -6.428 8.963 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.472 -4.541 5.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.426 -8.435 8.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.387 -6.767 5.653 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.356 -8.710 6.849 1.00 0.00 H new ATOM 75 N LYS A 5 -5.779 -1.238 5.142 1.00 0.00 N ATOM 76 CA LYS A 5 -4.882 -1.110 3.959 1.00 0.00 C ATOM 77 C LYS A 5 -3.671 -0.251 4.324 1.00 0.00 C ATOM 78 O LYS A 5 -2.789 -0.026 3.519 1.00 0.00 O ATOM 79 CB LYS A 5 -5.731 -0.424 2.888 1.00 0.00 C ATOM 80 CG LYS A 5 -6.717 -1.431 2.294 1.00 0.00 C ATOM 81 CD LYS A 5 -6.386 -1.662 0.818 1.00 0.00 C ATOM 82 CE LYS A 5 -6.055 -3.139 0.594 1.00 0.00 C ATOM 83 NZ LYS A 5 -5.007 -3.142 -0.464 1.00 0.00 N ATOM 0 H LYS A 5 -6.619 -0.659 5.114 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.502 -2.072 3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.271 0.417 3.321 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.090 -0.021 2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.665 -2.373 2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.737 -1.060 2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.231 -1.369 0.195 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.541 -1.040 0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.693 -3.606 1.510 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.936 -3.698 0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.728 -4.122 -0.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.383 -2.698 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.178 -2.609 -0.133 1.00 0.00 H new ATOM 97 N TRP A 6 -3.620 0.223 5.539 1.00 0.00 N ATOM 98 CA TRP A 6 -2.458 1.062 5.965 1.00 0.00 C ATOM 99 C TRP A 6 -1.359 0.164 6.539 1.00 0.00 C ATOM 100 O TRP A 6 -0.207 0.261 6.164 1.00 0.00 O ATOM 101 CB TRP A 6 -2.992 2.016 7.045 1.00 0.00 C ATOM 102 CG TRP A 6 -2.708 3.429 6.641 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.642 4.398 6.475 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.422 4.048 6.350 1.00 0.00 C ATOM 105 NE1 TRP A 6 -3.008 5.569 6.101 1.00 0.00 N ATOM 106 CE2 TRP A 6 -1.640 5.404 6.010 1.00 0.00 C ATOM 107 CE3 TRP A 6 -0.100 3.568 6.348 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -0.583 6.254 5.680 1.00 0.00 C ATOM 109 CZ3 TRP A 6 0.965 4.420 6.015 1.00 0.00 C ATOM 110 CH2 TRP A 6 0.724 5.761 5.683 1.00 0.00 C ATOM 0 H TRP A 6 -4.329 0.067 6.255 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.030 1.617 5.130 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.064 1.872 7.176 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.522 1.798 8.004 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.706 4.275 6.612 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.492 6.447 5.915 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.097 2.538 6.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.774 7.286 5.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.976 4.040 6.015 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.548 6.412 5.430 1.00 0.00 H new ATOM 121 N ALA A 7 -1.707 -0.718 7.437 1.00 0.00 N ATOM 122 CA ALA A 7 -0.684 -1.628 8.024 1.00 0.00 C ATOM 123 C ALA A 7 0.122 -2.292 6.906 1.00 0.00 C ATOM 124 O ALA A 7 1.250 -2.701 7.097 1.00 0.00 O ATOM 125 CB ALA A 7 -1.489 -2.673 8.799 1.00 0.00 C ATOM 0 H ALA A 7 -2.656 -0.847 7.789 1.00 0.00 H new ATOM 0 HA ALA A 7 0.026 -1.104 8.664 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.808 -3.385 9.264 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.080 -2.179 9.570 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.154 -3.201 8.115 1.00 0.00 H new ATOM 131 N TRP A 8 -0.451 -2.401 5.739 1.00 0.00 N ATOM 132 CA TRP A 8 0.278 -3.038 4.604 1.00 0.00 C ATOM 133 C TRP A 8 1.490 -2.199 4.215 1.00 0.00 C ATOM 134 O TRP A 8 2.596 -2.432 4.658 1.00 0.00 O ATOM 135 CB TRP A 8 -0.725 -3.064 3.447 1.00 0.00 C ATOM 136 CG TRP A 8 0.004 -3.262 2.145 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.019 -2.388 1.112 1.00 0.00 C ATOM 138 CD2 TRP A 8 0.829 -4.385 1.732 1.00 0.00 C ATOM 139 NE1 TRP A 8 0.779 -2.918 0.085 1.00 0.00 N ATOM 140 CE2 TRP A 8 1.300 -4.150 0.421 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.200 -5.577 2.363 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.111 -5.072 -0.243 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.018 -6.510 1.704 1.00 0.00 C ATOM 144 CH2 TRP A 8 2.470 -6.259 0.401 1.00 0.00 C ATOM 0 H TRP A 8 -1.393 -2.076 5.521 1.00 0.00 H new ATOM 0 HA TRP A 8 0.639 -4.033 4.863 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.446 -3.868 3.597 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.288 -2.131 3.421 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.482 -1.431 1.093 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.935 -2.455 -0.810 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.855 -5.782 3.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.458 -4.870 -1.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.300 -7.425 2.204 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.094 -6.981 -0.104 1.00 0.00 H new ATOM 155 N TRP A 9 1.284 -1.235 3.366 1.00 0.00 N ATOM 156 CA TRP A 9 2.413 -0.391 2.913 1.00 0.00 C ATOM 157 C TRP A 9 3.328 -0.032 4.091 1.00 0.00 C ATOM 158 O TRP A 9 4.505 0.216 3.916 1.00 0.00 O ATOM 159 CB TRP A 9 1.762 0.851 2.307 1.00 0.00 C ATOM 160 CG TRP A 9 2.804 1.659 1.604 1.00 0.00 C ATOM 161 CD1 TRP A 9 3.091 1.596 0.285 1.00 0.00 C ATOM 162 CD2 TRP A 9 3.700 2.645 2.171 1.00 0.00 C ATOM 163 NE1 TRP A 9 4.112 2.490 0.009 1.00 0.00 N ATOM 164 CE2 TRP A 9 4.522 3.161 1.145 1.00 0.00 C ATOM 165 CE3 TRP A 9 3.870 3.132 3.470 1.00 0.00 C ATOM 166 CZ2 TRP A 9 5.486 4.135 1.406 1.00 0.00 C ATOM 167 CZ3 TRP A 9 4.837 4.111 3.743 1.00 0.00 C ATOM 168 CH2 TRP A 9 5.646 4.612 2.713 1.00 0.00 C ATOM 0 H TRP A 9 0.377 -0.996 2.966 1.00 0.00 H new ATOM 0 HA TRP A 9 3.047 -0.902 2.188 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.977 0.561 1.608 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.289 1.446 3.088 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.605 0.955 -0.435 1.00 0.00 H new ATOM 0 HE1 TRP A 9 4.512 2.635 -0.918 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.252 2.752 4.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.104 4.518 0.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.959 4.480 4.751 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.391 5.364 2.927 1.00 0.00 H new ATOM 179 N ALA A 10 2.808 -0.018 5.289 1.00 0.00 N ATOM 180 CA ALA A 10 3.665 0.308 6.468 1.00 0.00 C ATOM 181 C ALA A 10 4.700 -0.799 6.678 1.00 0.00 C ATOM 182 O ALA A 10 5.802 -0.558 7.128 1.00 0.00 O ATOM 183 CB ALA A 10 2.703 0.381 7.653 1.00 0.00 C ATOM 0 H ALA A 10 1.831 -0.217 5.503 1.00 0.00 H new ATOM 0 HA ALA A 10 4.215 1.241 6.339 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.260 0.617 8.560 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.960 1.157 7.471 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.202 -0.579 7.775 1.00 0.00 H new ATOM 189 N TRP A 11 4.353 -2.012 6.347 1.00 0.00 N ATOM 190 CA TRP A 11 5.316 -3.137 6.515 1.00 0.00 C ATOM 191 C TRP A 11 6.433 -3.028 5.472 1.00 0.00 C ATOM 192 O TRP A 11 7.601 -3.189 5.765 1.00 0.00 O ATOM 193 CB TRP A 11 4.473 -4.411 6.292 1.00 0.00 C ATOM 194 CG TRP A 11 4.735 -4.984 4.925 1.00 0.00 C ATOM 195 CD1 TRP A 11 3.928 -4.844 3.849 1.00 0.00 C ATOM 196 CD2 TRP A 11 5.882 -5.759 4.474 1.00 0.00 C ATOM 197 NE1 TRP A 11 4.504 -5.491 2.771 1.00 0.00 N ATOM 198 CE2 TRP A 11 5.708 -6.073 3.107 1.00 0.00 C ATOM 199 CE3 TRP A 11 7.042 -6.218 5.116 1.00 0.00 C ATOM 200 CZ2 TRP A 11 6.654 -6.819 2.402 1.00 0.00 C ATOM 201 CZ3 TRP A 11 7.998 -6.968 4.410 1.00 0.00 C ATOM 202 CH2 TRP A 11 7.804 -7.269 3.056 1.00 0.00 C ATOM 0 H TRP A 11 3.443 -2.273 5.967 1.00 0.00 H new ATOM 0 HA TRP A 11 5.799 -3.138 7.492 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.713 -5.151 7.055 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.414 -4.176 6.398 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.987 -4.314 3.834 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.089 -5.533 1.840 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.201 -5.993 6.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.498 -7.047 1.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.888 -7.314 4.915 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.541 -7.847 2.519 1.00 0.00 H new ATOM 213 N ARG A 12 6.060 -2.777 4.248 1.00 0.00 N ATOM 214 CA ARG A 12 7.069 -2.680 3.157 1.00 0.00 C ATOM 215 C ARG A 12 8.249 -1.810 3.598 1.00 0.00 C ATOM 216 O ARG A 12 9.393 -2.206 3.503 1.00 0.00 O ATOM 217 CB ARG A 12 6.332 -2.035 1.980 1.00 0.00 C ATOM 218 CG ARG A 12 5.209 -2.967 1.491 1.00 0.00 C ATOM 219 CD ARG A 12 4.746 -2.534 0.095 1.00 0.00 C ATOM 220 NE ARG A 12 4.696 -1.045 0.143 1.00 0.00 N ATOM 221 CZ ARG A 12 5.660 -0.342 -0.385 1.00 0.00 C ATOM 222 NH1 ARG A 12 5.914 -0.437 -1.661 1.00 0.00 N ATOM 223 NH2 ARG A 12 6.373 0.454 0.365 1.00 0.00 N ATOM 0 H ARG A 12 5.093 -2.634 3.955 1.00 0.00 H new ATOM 0 HA ARG A 12 7.478 -3.655 2.891 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.914 -1.075 2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.031 -1.836 1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.565 -3.997 1.463 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.371 -2.938 2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.437 -2.880 -0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.768 -2.953 -0.143 1.00 0.00 H new ATOM 0 HE ARG A 12 3.908 -0.575 0.589 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.359 -1.061 -2.246 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.668 0.113 -2.073 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.176 0.526 1.363 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.127 1.004 -0.047 1.00 0.00 H new ATOM 237 N ARG A 13 7.979 -0.627 4.077 1.00 0.00 N ATOM 238 CA ARG A 13 9.088 0.266 4.522 1.00 0.00 C ATOM 239 C ARG A 13 10.107 -0.529 5.343 1.00 0.00 C ATOM 240 O ARG A 13 11.298 -0.312 5.236 1.00 0.00 O ATOM 241 CB ARG A 13 8.416 1.331 5.388 1.00 0.00 C ATOM 242 CG ARG A 13 9.430 2.428 5.724 1.00 0.00 C ATOM 243 CD ARG A 13 8.684 3.707 6.123 1.00 0.00 C ATOM 244 NE ARG A 13 8.205 3.460 7.517 1.00 0.00 N ATOM 245 CZ ARG A 13 7.270 2.575 7.735 1.00 0.00 C ATOM 246 NH1 ARG A 13 6.051 2.801 7.328 1.00 0.00 N ATOM 247 NH2 ARG A 13 7.555 1.466 8.361 1.00 0.00 N ATOM 0 H ARG A 13 7.041 -0.240 4.180 1.00 0.00 H new ATOM 0 HA ARG A 13 9.628 0.705 3.683 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.563 1.758 4.861 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.033 0.882 6.304 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.078 2.103 6.538 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.071 2.621 4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.341 4.576 6.080 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.850 3.904 5.449 1.00 0.00 H new ATOM 0 HE ARG A 13 8.607 3.981 8.296 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.829 3.669 6.840 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.320 2.110 7.498 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.508 1.291 8.680 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.825 0.774 8.531 1.00 0.00 H new