USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 102 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 SER N :NH3+ -131:sc= 0.0851 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.417 X(o=-0.42,f=-0.092) USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.176) USER MOD Single : A 10 THR OG1 : rot 180:sc= -4.11! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.693 3.124 3.514 1.00 0.00 N ATOM 2 CA SER A 1 6.485 2.661 4.246 1.00 0.00 C ATOM 3 C SER A 1 5.471 2.032 3.296 1.00 0.00 C ATOM 4 O SER A 1 5.748 1.845 2.112 1.00 0.00 O ATOM 5 CB SER A 1 5.862 3.859 4.965 1.00 0.00 C ATOM 6 OG SER A 1 5.287 3.471 6.201 1.00 0.00 O ATOM 0 H1 SER A 1 8.546 2.777 3.997 1.00 0.00 H new ATOM 0 H2 SER A 1 7.672 2.756 2.542 1.00 0.00 H new ATOM 0 H3 SER A 1 7.707 4.164 3.490 1.00 0.00 H new ATOM 0 HA SER A 1 6.775 1.898 4.968 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.624 4.619 5.138 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.099 4.310 4.331 1.00 0.00 H new ATOM 0 HG SER A 1 4.897 4.255 6.641 1.00 0.00 H new ATOM 14 N TRP A 2 4.296 1.706 3.825 1.00 0.00 N ATOM 15 CA TRP A 2 3.241 1.096 3.025 1.00 0.00 C ATOM 16 C TRP A 2 2.101 2.077 2.795 1.00 0.00 C ATOM 17 O TRP A 2 1.872 2.973 3.607 1.00 0.00 O ATOM 18 CB TRP A 2 2.729 -0.173 3.711 1.00 0.00 C ATOM 19 CG TRP A 2 3.509 -1.383 3.303 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.558 -1.949 3.969 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.323 -2.156 2.114 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.037 -3.026 3.263 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.294 -3.174 2.120 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.428 -2.087 1.045 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.396 -4.110 1.093 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.528 -3.010 0.033 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.506 -4.011 0.057 1.00 0.00 C ATOM 0 H TRP A 2 4.051 1.854 4.804 1.00 0.00 H new ATOM 0 HA TRP A 2 3.655 0.827 2.053 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.789 -0.050 4.792 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.677 -0.319 3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.953 -1.601 4.912 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.818 -3.619 3.543 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.669 -1.320 1.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.149 -4.884 1.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.839 -2.963 -0.797 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.560 -4.719 -0.757 1.00 0.00 H new ATOM 38 N THR A 3 1.383 1.911 1.685 1.00 0.00 N ATOM 39 CA THR A 3 0.269 2.805 1.379 1.00 0.00 C ATOM 40 C THR A 3 -1.009 2.018 1.132 1.00 0.00 C ATOM 41 O THR A 3 -1.074 1.173 0.239 1.00 0.00 O ATOM 42 CB THR A 3 0.595 3.680 0.168 1.00 0.00 C ATOM 43 OG1 THR A 3 -0.539 4.432 -0.226 1.00 0.00 O ATOM 44 CG2 THR A 3 1.060 2.891 -1.032 1.00 0.00 C ATOM 0 H THR A 3 1.549 1.179 0.994 1.00 0.00 H new ATOM 0 HA THR A 3 0.112 3.451 2.243 1.00 0.00 H new ATOM 0 HB THR A 3 1.408 4.330 0.492 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.311 4.987 -1.001 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.274 3.573 -1.855 1.00 0.00 H new ATOM 0 HG22 THR A 3 1.963 2.337 -0.776 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.279 2.193 -1.333 1.00 0.00 H new ATOM 52 N TRP A 4 -2.019 2.302 1.940 1.00 0.00 N ATOM 53 CA TRP A 4 -3.305 1.628 1.840 1.00 0.00 C ATOM 54 C TRP A 4 -4.236 2.392 0.902 1.00 0.00 C ATOM 55 O TRP A 4 -4.516 3.571 1.121 1.00 0.00 O ATOM 56 CB TRP A 4 -3.928 1.524 3.232 1.00 0.00 C ATOM 57 CG TRP A 4 -5.026 0.533 3.348 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.221 0.718 3.952 1.00 0.00 C ATOM 59 CD2 TRP A 4 -5.011 -0.798 2.872 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.976 -0.429 3.863 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.244 -1.380 3.200 1.00 0.00 C ATOM 62 CE3 TRP A 4 -4.067 -1.541 2.194 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.554 -2.693 2.863 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.363 -2.848 1.855 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.602 -3.414 2.190 1.00 0.00 C ATOM 0 H TRP A 4 -1.971 3.002 2.680 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.156 0.628 1.433 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.146 1.265 3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.310 2.504 3.518 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.537 1.632 4.434 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.920 -0.551 4.228 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.112 -1.109 1.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.508 -3.128 3.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.631 -3.441 1.326 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.810 -4.437 1.913 1.00 0.00 H new ATOM 76 N GLU A 5 -4.706 1.723 -0.146 1.00 0.00 N ATOM 77 CA GLU A 5 -5.594 2.359 -1.112 1.00 0.00 C ATOM 78 C GLU A 5 -6.711 1.420 -1.564 1.00 0.00 C ATOM 79 O GLU A 5 -6.461 0.406 -2.216 1.00 0.00 O ATOM 80 CB GLU A 5 -4.796 2.834 -2.328 1.00 0.00 C ATOM 81 CG GLU A 5 -5.591 3.726 -3.267 1.00 0.00 C ATOM 82 CD GLU A 5 -5.915 5.075 -2.656 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.022 5.948 -2.638 1.00 0.00 O ATOM 84 OE2 GLU A 5 -7.061 5.259 -2.195 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.488 0.747 -0.347 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.055 3.214 -0.618 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.915 3.376 -1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.440 1.965 -2.881 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.025 3.875 -4.187 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.519 3.223 -3.541 1.00 0.00 H new ATOM 91 N ASN A 6 -7.945 1.783 -1.227 1.00 0.00 N ATOM 92 CA ASN A 6 -9.119 1.001 -1.608 1.00 0.00 C ATOM 93 C ASN A 6 -8.948 -0.489 -1.308 1.00 0.00 C ATOM 94 O ASN A 6 -9.265 -1.338 -2.142 1.00 0.00 O ATOM 95 CB ASN A 6 -9.421 1.205 -3.095 1.00 0.00 C ATOM 96 CG ASN A 6 -10.480 2.266 -3.320 1.00 0.00 C ATOM 97 OD1 ASN A 6 -10.301 3.177 -4.128 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.591 2.150 -2.604 1.00 0.00 N ATOM 0 H ASN A 6 -8.160 2.621 -0.686 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.956 1.358 -1.008 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.506 1.490 -3.615 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.754 0.263 -3.530 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.341 2.833 -2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.695 1.378 -1.946 1.00 0.00 H new ATOM 105 N GLY A 7 -8.464 -0.808 -0.112 1.00 0.00 N ATOM 106 CA GLY A 7 -8.289 -2.197 0.262 1.00 0.00 C ATOM 107 C GLY A 7 -7.040 -2.825 -0.331 1.00 0.00 C ATOM 108 O GLY A 7 -6.925 -4.050 -0.378 1.00 0.00 O ATOM 0 H GLY A 7 -8.191 -0.132 0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.244 -2.271 1.349 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.161 -2.766 -0.060 1.00 0.00 H new ATOM 112 N LYS A 8 -6.102 -1.999 -0.787 1.00 0.00 N ATOM 113 CA LYS A 8 -4.869 -2.514 -1.376 1.00 0.00 C ATOM 114 C LYS A 8 -3.636 -1.783 -0.848 1.00 0.00 C ATOM 115 O LYS A 8 -3.645 -0.565 -0.677 1.00 0.00 O ATOM 116 CB LYS A 8 -4.925 -2.397 -2.900 1.00 0.00 C ATOM 117 CG LYS A 8 -3.746 -3.049 -3.604 1.00 0.00 C ATOM 118 CD LYS A 8 -4.033 -4.503 -3.940 1.00 0.00 C ATOM 119 CE LYS A 8 -2.784 -5.361 -3.810 1.00 0.00 C ATOM 120 NZ LYS A 8 -2.613 -5.887 -2.427 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.170 -0.982 -0.761 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.784 -3.562 -1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.848 -2.853 -3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.963 -1.343 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.519 -2.501 -4.518 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.863 -2.989 -2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.809 -4.885 -3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.420 -4.573 -4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.841 -6.194 -4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.909 -4.772 -4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.600 -6.008 -2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.025 -5.216 -1.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.095 -6.805 -2.343 1.00 0.00 H new ATOM 134 N TRP A 9 -2.573 -2.544 -0.603 1.00 0.00 N ATOM 135 CA TRP A 9 -1.317 -1.993 -0.106 1.00 0.00 C ATOM 136 C TRP A 9 -0.330 -1.781 -1.249 1.00 0.00 C ATOM 137 O TRP A 9 -0.215 -2.621 -2.142 1.00 0.00 O ATOM 138 CB TRP A 9 -0.701 -2.957 0.901 1.00 0.00 C ATOM 139 CG TRP A 9 -1.154 -2.754 2.293 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.723 -3.680 3.078 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.051 -1.567 3.061 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.994 -3.152 4.319 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.587 -1.842 4.329 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.558 -0.300 2.793 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.637 -0.881 5.334 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.607 0.654 3.781 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.142 0.362 5.040 1.00 0.00 C ATOM 0 H TRP A 9 -2.558 -3.554 -0.743 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.527 -1.034 0.367 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.936 -3.978 0.600 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.384 -2.856 0.866 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.938 -4.695 2.779 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.424 -3.650 5.099 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.142 -0.066 1.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.049 -1.106 6.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.226 1.645 3.582 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.165 1.133 5.796 1.00 0.00 H new ATOM 158 N THR A 10 0.396 -0.673 -1.206 1.00 0.00 N ATOM 159 CA THR A 10 1.391 -0.377 -2.229 1.00 0.00 C ATOM 160 C THR A 10 2.729 -0.051 -1.576 1.00 0.00 C ATOM 161 O THR A 10 2.819 0.842 -0.735 1.00 0.00 O ATOM 162 CB THR A 10 0.933 0.782 -3.120 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.342 1.254 -2.720 1.00 0.00 O ATOM 164 CG2 THR A 10 0.845 0.406 -4.582 1.00 0.00 C ATOM 0 H THR A 10 0.316 0.035 -0.476 1.00 0.00 H new ATOM 0 HA THR A 10 1.510 -1.258 -2.859 1.00 0.00 H new ATOM 0 HB THR A 10 1.692 1.556 -3.001 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.614 1.995 -3.301 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.515 1.269 -5.160 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.825 0.086 -4.935 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.131 -0.408 -4.706 1.00 0.00 H new ATOM 172 N TRP A 11 3.763 -0.789 -1.956 1.00 0.00 N ATOM 173 CA TRP A 11 5.089 -0.583 -1.392 1.00 0.00 C ATOM 174 C TRP A 11 5.888 0.429 -2.202 1.00 0.00 C ATOM 175 O TRP A 11 5.678 0.585 -3.405 1.00 0.00 O ATOM 176 CB TRP A 11 5.852 -1.906 -1.322 1.00 0.00 C ATOM 177 CG TRP A 11 7.287 -1.734 -0.930 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.386 -1.964 -1.706 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.773 -1.276 0.332 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.530 -1.688 -0.994 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.179 -1.262 0.260 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.154 -0.880 1.517 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.974 -0.865 1.332 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.942 -0.485 2.579 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.339 -0.480 2.482 1.00 0.00 C ATOM 0 H TRP A 11 3.709 -1.534 -2.651 1.00 0.00 H new ATOM 0 HA TRP A 11 4.959 -0.188 -0.384 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.362 -2.564 -0.605 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.803 -2.399 -2.293 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.361 -2.311 -2.728 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.484 -1.785 -1.343 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.077 -0.882 1.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 11.052 -0.861 1.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.473 -0.174 3.501 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.927 -0.166 3.332 1.00 0.00 H new ATOM 196 N LYS A 12 6.814 1.108 -1.531 1.00 0.00 N ATOM 197 CA LYS A 12 7.657 2.099 -2.187 1.00 0.00 C ATOM 198 C LYS A 12 9.068 2.078 -1.608 1.00 0.00 C ATOM 199 O LYS A 12 9.360 1.317 -0.685 1.00 0.00 O ATOM 200 CB LYS A 12 7.057 3.500 -2.042 1.00 0.00 C ATOM 201 CG LYS A 12 5.560 3.561 -2.306 1.00 0.00 C ATOM 202 CD LYS A 12 5.254 3.549 -3.796 1.00 0.00 C ATOM 203 CE LYS A 12 3.758 3.626 -4.057 1.00 0.00 C ATOM 204 NZ LYS A 12 3.323 5.009 -4.394 1.00 0.00 N1+ ATOM 0 H LYS A 12 6.998 0.989 -0.535 1.00 0.00 H new ATOM 0 HA LYS A 12 7.709 1.846 -3.246 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.253 3.866 -1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.565 4.175 -2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.070 2.713 -1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.147 4.464 -1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.752 4.390 -4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.657 2.641 -4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.497 2.954 -4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.218 3.280 -3.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.297 5.018 -4.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.548 5.646 -3.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.819 5.330 -5.250 1.00 0.00 H new HETATM 218 N NH2 A 13 9.917 2.994 -2.059 1.00 0.00 N TER 219 NH2 A 13