USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 hydrogens (2 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 TRP N :NH3+ 138:sc= 0.0195 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0382 X(o=-0.038,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.189 1.075 -0.310 1.00 3.34 N ATOM 2 CA TRP A 1 1.979 0.937 -1.528 1.00 3.41 C ATOM 3 C TRP A 1 1.689 -0.392 -2.218 1.00 22.13 C ATOM 4 O TRP A 1 1.492 -1.414 -1.560 1.00 51.05 O ATOM 5 CB TRP A 1 3.471 1.044 -1.209 1.00 14.55 C ATOM 6 CG TRP A 1 4.343 1.005 -2.428 1.00 13.41 C ATOM 7 CD1 TRP A 1 4.918 2.070 -3.058 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.736 -0.159 -3.163 1.00 31.43 C ATOM 9 NE1 TRP A 1 5.647 1.640 -4.141 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.551 0.275 -4.226 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.481 -1.526 -3.025 1.00 63.42 C ATOM 12 CZ2 TRP A 1 6.110 -0.609 -5.145 1.00 13.15 C ATOM 13 CZ3 TRP A 1 5.036 -2.403 -3.938 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.843 -1.942 -4.986 1.00 12.42 C ATOM 0 H1 TRP A 1 1.781 1.477 0.444 1.00 3.34 H new ATOM 0 H2 TRP A 1 0.381 1.705 -0.490 1.00 3.34 H new ATOM 0 H3 TRP A 1 0.840 0.141 -0.015 1.00 3.34 H new ATOM 0 HA TRP A 1 1.700 1.745 -2.204 1.00 3.41 H new ATOM 0 HB2 TRP A 1 3.654 1.973 -0.669 1.00 14.55 H new ATOM 0 HB3 TRP A 1 3.752 0.228 -0.543 1.00 14.55 H new ATOM 0 HD1 TRP A 1 4.815 3.100 -2.751 1.00 63.12 H new ATOM 0 HE1 TRP A 1 6.173 2.239 -4.777 1.00 0.13 H new ATOM 0 HE3 TRP A 1 3.861 -1.891 -2.219 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.732 -0.256 -5.954 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.844 -3.461 -3.842 1.00 53.41 H new ATOM 0 HH2 TRP A 1 6.263 -2.653 -5.683 1.00 12.42 H new ATOM 25 N CYS A 2 1.664 -0.371 -3.546 1.00 41.32 N ATOM 26 CA CYS A 2 1.397 -1.575 -4.325 1.00 45.14 C ATOM 27 C CYS A 2 2.190 -1.565 -5.629 1.00 74.40 C ATOM 28 O CYS A 2 2.730 -0.536 -6.031 1.00 65.22 O ATOM 29 CB CYS A 2 -0.099 -1.692 -4.627 1.00 43.33 C ATOM 30 SG CYS A 2 -1.034 -2.649 -3.390 1.00 74.12 S ATOM 0 H CYS A 2 1.825 0.466 -4.106 1.00 41.32 H new ATOM 0 HA CYS A 2 1.710 -2.436 -3.735 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.525 -0.691 -4.694 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.226 -2.159 -5.604 1.00 43.33 H new ATOM 35 N ALA A 3 2.254 -2.720 -6.284 1.00 35.32 N ATOM 36 CA ALA A 3 2.979 -2.844 -7.542 1.00 62.01 C ATOM 37 C ALA A 3 2.496 -1.815 -8.558 1.00 50.21 C ATOM 38 O ALA A 3 1.300 -1.539 -8.656 1.00 22.33 O ATOM 39 CB ALA A 3 2.827 -4.251 -8.102 1.00 12.31 C ATOM 0 H ALA A 3 1.813 -3.582 -5.964 1.00 35.32 H new ATOM 0 HA ALA A 3 4.034 -2.654 -7.345 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.374 -4.330 -9.042 1.00 12.31 H new ATOM 0 HB2 ALA A 3 3.227 -4.972 -7.389 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.772 -4.461 -8.277 1.00 12.31 H new ATOM 45 N SER A 4 3.432 -1.248 -9.312 1.00 12.13 N ATOM 46 CA SER A 4 3.102 -0.245 -10.317 1.00 14.13 C ATOM 47 C SER A 4 2.282 0.887 -9.707 1.00 5.10 C ATOM 48 O SER A 4 1.427 1.474 -10.367 1.00 65.25 O ATOM 49 CB SER A 4 2.329 -0.886 -11.472 1.00 53.50 C ATOM 50 OG SER A 4 2.492 -0.144 -12.668 1.00 24.24 O ATOM 0 H SER A 4 4.426 -1.467 -9.246 1.00 12.13 H new ATOM 0 HA SER A 4 4.034 0.171 -10.699 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.677 -1.908 -11.624 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.271 -0.944 -11.218 1.00 53.50 H new ATOM 0 HG SER A 4 1.990 -0.575 -13.391 1.00 24.24 H new ATOM 56 N GLY A 5 2.551 1.187 -8.439 1.00 74.25 N ATOM 57 CA GLY A 5 1.831 2.247 -7.759 1.00 54.24 C ATOM 58 C GLY A 5 0.336 1.997 -7.717 1.00 20.44 C ATOM 59 O GLY A 5 -0.454 2.934 -7.591 1.00 51.23 O ATOM 0 H GLY A 5 3.255 0.714 -7.872 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.209 2.344 -6.741 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.024 3.194 -8.262 1.00 54.24 H new ATOM 63 N CYS A 6 -0.054 0.731 -7.823 1.00 51.44 N ATOM 64 CA CYS A 6 -1.464 0.360 -7.798 1.00 22.12 C ATOM 65 C CYS A 6 -2.140 0.877 -6.532 1.00 32.42 C ATOM 66 O CYS A 6 -1.492 1.463 -5.664 1.00 41.43 O ATOM 67 CB CYS A 6 -1.615 -1.160 -7.886 1.00 62.14 C ATOM 68 SG CYS A 6 -1.759 -1.796 -9.587 1.00 73.32 S ATOM 0 H CYS A 6 0.587 -0.056 -7.927 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.949 0.817 -8.660 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.756 -1.628 -7.406 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.498 -1.460 -7.321 1.00 62.14 H new ATOM 73 N ARG A 7 -3.447 0.655 -6.432 1.00 23.04 N ATOM 74 CA ARG A 7 -4.212 1.099 -5.273 1.00 41.31 C ATOM 75 C ARG A 7 -4.743 -0.093 -4.484 1.00 21.14 C ATOM 76 O ARG A 7 -5.541 -0.882 -4.991 1.00 45.42 O ATOM 77 CB ARG A 7 -5.373 1.993 -5.713 1.00 43.14 C ATOM 78 CG ARG A 7 -4.967 3.432 -5.978 1.00 71.51 C ATOM 79 CD ARG A 7 -6.174 4.303 -6.289 1.00 54.43 C ATOM 80 NE ARG A 7 -7.073 4.421 -5.144 1.00 40.42 N ATOM 81 CZ ARG A 7 -6.852 5.234 -4.116 1.00 3.22 C ATOM 82 NH1 ARG A 7 -5.768 5.997 -4.092 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -7.718 5.285 -3.112 1.00 14.11 N ATOM 0 H ARG A 7 -3.998 0.170 -7.140 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.547 1.672 -4.627 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.818 1.578 -6.617 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.144 1.978 -4.943 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.444 3.830 -5.108 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -4.268 3.466 -6.813 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -5.837 5.295 -6.589 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -6.717 3.881 -7.135 1.00 54.43 H new ATOM 0 HE ARG A 7 -7.917 3.848 -5.133 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -5.102 5.961 -4.863 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -5.600 6.620 -3.302 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -8.554 4.700 -3.129 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -7.548 5.909 -2.323 1.00 14.11 H new ATOM 97 N LYS A 8 -4.294 -0.221 -3.240 1.00 1.13 N ATOM 98 CA LYS A 8 -4.724 -1.316 -2.379 1.00 71.30 C ATOM 99 C LYS A 8 -6.247 -1.390 -2.311 1.00 21.10 C ATOM 100 O LYS A 8 -6.938 -0.395 -2.535 1.00 70.40 O ATOM 101 CB LYS A 8 -4.149 -1.143 -0.971 1.00 72.54 C ATOM 102 CG LYS A 8 -3.281 -2.305 -0.521 1.00 44.53 C ATOM 103 CD LYS A 8 -3.300 -2.463 0.989 1.00 70.32 C ATOM 104 CE LYS A 8 -2.765 -3.822 1.414 1.00 5.21 C ATOM 105 NZ LYS A 8 -3.106 -4.135 2.829 1.00 31.55 N1+ ATOM 0 H LYS A 8 -3.631 0.421 -2.805 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.351 -2.247 -2.806 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -3.560 -0.227 -0.938 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -4.970 -1.019 -0.265 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.632 -3.225 -0.988 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.257 -2.147 -0.858 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -2.700 -1.676 1.446 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -4.319 -2.341 1.356 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -3.175 -4.594 0.762 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -1.682 -3.841 1.289 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -2.724 -5.069 3.080 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -2.693 -3.413 3.453 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -4.140 -4.142 2.944 1.00 31.55 H new ATOM 119 N LYS A 9 -6.764 -2.573 -1.999 1.00 71.40 N ATOM 120 CA LYS A 9 -8.204 -2.776 -1.898 1.00 54.21 C ATOM 121 C LYS A 9 -8.571 -3.419 -0.565 1.00 13.31 C ATOM 122 O LYS A 9 -7.696 -3.806 0.211 1.00 11.22 O ATOM 123 CB LYS A 9 -8.698 -3.651 -3.052 1.00 75.11 C ATOM 124 CG LYS A 9 -8.169 -3.224 -4.410 1.00 0.41 C ATOM 125 CD LYS A 9 -8.670 -4.137 -5.517 1.00 54.23 C ATOM 126 CE LYS A 9 -8.213 -5.573 -5.304 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.587 -6.448 -6.449 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.207 -3.407 -1.812 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.688 -1.801 -1.956 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.404 -4.684 -2.865 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.788 -3.629 -3.073 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.477 -2.199 -4.615 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.079 -3.232 -4.396 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.759 -4.102 -5.554 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.306 -3.777 -6.480 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.132 -5.594 -5.169 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -8.657 -5.964 -4.388 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.259 -7.418 -6.267 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.621 -6.448 -6.563 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -8.143 -6.090 -7.319 1.00 3.32 H new ATOM 141 N ARG A 10 -9.870 -3.532 -0.305 1.00 42.35 N ATOM 142 CA ARG A 10 -10.352 -4.129 0.935 1.00 52.01 C ATOM 143 C ARG A 10 -9.967 -5.604 1.013 1.00 11.11 C ATOM 144 O ARG A 10 -9.691 -6.128 2.093 1.00 74.55 O ATOM 145 CB ARG A 10 -11.870 -3.980 1.041 1.00 51.12 C ATOM 146 CG ARG A 10 -12.404 -4.168 2.452 1.00 13.14 C ATOM 147 CD ARG A 10 -13.918 -4.030 2.498 1.00 34.00 C ATOM 148 NE ARG A 10 -14.591 -5.228 2.005 1.00 21.21 N ATOM 149 CZ ARG A 10 -15.889 -5.278 1.722 1.00 24.23 C ATOM 150 NH1 ARG A 10 -16.648 -4.202 1.882 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -16.428 -6.405 1.277 1.00 23.03 N ATOM 0 H ARG A 10 -10.607 -3.218 -0.936 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.884 -3.605 1.768 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.155 -2.991 0.683 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.345 -4.707 0.382 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -12.116 -5.152 2.823 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -11.950 -3.431 3.115 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.233 -3.833 3.523 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -14.222 -3.171 1.900 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.035 -6.073 1.870 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -16.236 -3.333 2.223 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -17.644 -4.243 1.664 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -15.847 -7.234 1.152 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -17.424 -6.443 1.060 1.00 23.03 H new ATOM 165 N HIS A 11 -9.954 -6.268 -0.137 1.00 63.14 N ATOM 166 CA HIS A 11 -9.603 -7.683 -0.199 1.00 63.21 C ATOM 167 C HIS A 11 -8.120 -7.889 0.092 1.00 34.14 C ATOM 168 O HIS A 11 -7.685 -8.998 0.400 1.00 62.34 O ATOM 169 CB HIS A 11 -9.949 -8.257 -1.574 1.00 2.34 C ATOM 170 CG HIS A 11 -11.421 -8.343 -1.833 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.952 -8.886 -2.984 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.478 -7.955 -1.081 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.271 -8.826 -2.929 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.615 -8.265 -1.784 1.00 71.45 N ATOM 0 H HIS A 11 -10.182 -5.850 -1.039 1.00 63.14 H new ATOM 0 HA HIS A 11 -10.181 -8.208 0.562 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.488 -7.638 -2.344 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.514 -9.252 -1.663 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.434 -7.488 -0.108 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.952 -9.176 -3.691 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.571 -8.090 -1.473 1.00 71.45 H new ATOM 182 N GLY A 12 -7.347 -6.812 -0.008 1.00 2.32 N ATOM 183 CA GLY A 12 -5.921 -6.895 0.247 1.00 52.31 C ATOM 184 C GLY A 12 -5.100 -6.849 -1.026 1.00 72.04 C ATOM 185 O GLY A 12 -3.897 -6.595 -0.989 1.00 53.04 O ATOM 0 H GLY A 12 -7.683 -5.883 -0.261 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.623 -6.073 0.898 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.704 -7.819 0.782 1.00 52.31 H new ATOM 189 N GLY A 13 -5.753 -7.098 -2.158 1.00 52.32 N ATOM 190 CA GLY A 13 -5.059 -7.080 -3.434 1.00 72.10 C ATOM 191 C GLY A 13 -4.683 -5.678 -3.870 1.00 54.41 C ATOM 192 O GLY A 13 -4.761 -4.733 -3.083 1.00 73.41 O ATOM 0 H GLY A 13 -6.749 -7.312 -2.214 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -4.158 -7.689 -3.362 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.692 -7.536 -4.195 1.00 72.10 H new ATOM 196 N CYS A 14 -4.271 -5.542 -5.125 1.00 62.11 N ATOM 197 CA CYS A 14 -3.879 -4.245 -5.665 1.00 14.51 C ATOM 198 C CYS A 14 -4.634 -3.942 -6.955 1.00 15.33 C ATOM 199 O CYS A 14 -4.432 -4.602 -7.974 1.00 61.41 O ATOM 200 CB CYS A 14 -2.371 -4.212 -5.923 1.00 44.31 C ATOM 201 SG CYS A 14 -1.355 -4.465 -4.433 1.00 42.51 S ATOM 0 H CYS A 14 -4.200 -6.314 -5.788 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.132 -3.481 -4.930 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.122 -4.981 -6.654 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.111 -3.252 -6.368 1.00 44.31 H new ATOM 206 N SER A 15 -5.504 -2.938 -6.903 1.00 43.14 N ATOM 207 CA SER A 15 -6.293 -2.549 -8.067 1.00 44.33 C ATOM 208 C SER A 15 -5.411 -1.898 -9.128 1.00 53.15 C ATOM 209 O SER A 15 -4.658 -0.967 -8.840 1.00 4.22 O ATOM 210 CB SER A 15 -7.408 -1.587 -7.654 1.00 62.42 C ATOM 211 OG SER A 15 -8.486 -1.631 -8.573 1.00 33.25 O ATOM 0 H SER A 15 -5.680 -2.379 -6.068 1.00 43.14 H new ATOM 0 HA SER A 15 -6.738 -3.449 -8.492 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.765 -1.846 -6.657 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.015 -0.572 -7.598 1.00 62.42 H new ATOM 0 HG SER A 15 -9.186 -1.009 -8.286 1.00 33.25 H new ATOM 217 N CYS A 16 -5.509 -2.395 -10.356 1.00 24.54 N ATOM 218 CA CYS A 16 -4.722 -1.864 -11.462 1.00 0.51 C ATOM 219 C CYS A 16 -5.599 -1.619 -12.687 1.00 2.04 C ATOM 220 O CYS A 16 -6.662 -2.222 -12.831 1.00 12.32 O ATOM 221 CB CYS A 16 -3.588 -2.828 -11.818 1.00 43.33 C ATOM 222 SG CYS A 16 -2.616 -3.392 -10.384 1.00 45.03 S ATOM 0 H CYS A 16 -6.127 -3.166 -10.611 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.295 -0.912 -11.146 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -4.009 -3.697 -12.323 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.920 -2.340 -12.528 1.00 43.33 H new HETATM 227 N NH2 A 17 -5.144 -0.731 -13.565 1.00 32.22 N TER 230 NH2 A 17