USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 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 SER N :NH3+ 167:sc= 0.688 (180deg=0.595) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0572 USER MOD Single : A 3 THR OG1 : rot -150:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0.0229 X(o=0.023,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0.621 (180deg=0.571) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.785 8.518 0.899 1.00 0.00 N ATOM 2 CA SER A 1 -3.386 8.402 1.336 1.00 0.00 C ATOM 3 C SER A 1 -2.906 6.973 1.082 1.00 0.00 C ATOM 4 O SER A 1 -2.973 6.502 -0.052 1.00 0.00 O ATOM 5 CB SER A 1 -3.223 8.876 2.791 1.00 0.00 C ATOM 6 OG SER A 1 -3.891 8.036 3.712 1.00 0.00 O ATOM 0 H1 SER A 1 -5.190 9.405 1.262 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.825 8.519 -0.140 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.331 7.713 1.266 1.00 0.00 H new ATOM 0 HA SER A 1 -2.744 9.063 0.754 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.163 8.913 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.608 9.891 2.884 1.00 0.00 H new ATOM 0 HG SER A 1 -3.757 8.376 4.621 1.00 0.00 H new ATOM 14 N TRP A 2 -2.411 6.259 2.093 1.00 0.00 N ATOM 15 CA TRP A 2 -2.106 4.845 1.989 1.00 0.00 C ATOM 16 C TRP A 2 -3.367 3.983 1.988 1.00 0.00 C ATOM 17 O TRP A 2 -4.277 4.159 2.794 1.00 0.00 O ATOM 18 CB TRP A 2 -1.158 4.447 3.118 1.00 0.00 C ATOM 19 CG TRP A 2 0.204 5.057 3.022 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.721 6.017 3.823 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.267 4.688 2.100 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.034 6.260 3.460 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.437 5.428 2.435 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.366 3.744 1.060 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.664 5.210 1.790 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.594 3.508 0.412 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.742 4.231 0.783 1.00 0.00 C ATOM 0 H TRP A 2 -2.211 6.655 3.011 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.616 4.668 1.032 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.605 4.733 4.070 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.057 3.362 3.127 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.192 6.516 4.621 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.629 6.965 3.895 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.488 3.193 0.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.536 5.786 2.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.654 2.769 -0.373 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.685 4.034 0.294 1.00 0.00 H new ATOM 38 N THR A 3 -3.374 3.022 1.064 1.00 0.00 N ATOM 39 CA THR A 3 -4.465 2.105 0.757 1.00 0.00 C ATOM 40 C THR A 3 -3.888 0.708 0.617 1.00 0.00 C ATOM 41 O THR A 3 -2.812 0.537 0.049 1.00 0.00 O ATOM 42 CB THR A 3 -5.109 2.475 -0.587 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.281 3.866 -0.701 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.480 1.826 -0.752 1.00 0.00 C ATOM 0 H THR A 3 -2.561 2.855 0.471 1.00 0.00 H new ATOM 0 HA THR A 3 -5.209 2.158 1.552 1.00 0.00 H new ATOM 0 HB THR A 3 -4.432 2.111 -1.360 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.061 4.054 -1.264 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.904 2.111 -1.715 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.377 0.742 -0.708 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.140 2.161 0.048 1.00 0.00 H new ATOM 52 N TRP A 4 -4.599 -0.296 1.115 1.00 0.00 N ATOM 53 CA TRP A 4 -4.124 -1.668 1.115 1.00 0.00 C ATOM 54 C TRP A 4 -4.548 -2.388 -0.173 1.00 0.00 C ATOM 55 O TRP A 4 -5.722 -2.646 -0.435 1.00 0.00 O ATOM 56 CB TRP A 4 -4.558 -2.310 2.426 1.00 0.00 C ATOM 57 CG TRP A 4 -4.219 -3.748 2.597 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.069 -4.764 2.342 1.00 0.00 C ATOM 59 CD2 TRP A 4 -2.979 -4.356 3.073 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.454 -5.958 2.650 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.185 -5.762 3.149 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.710 -3.871 3.459 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.205 -6.639 3.630 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.695 -4.753 3.879 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.944 -6.132 3.978 1.00 0.00 C ATOM 0 H TRP A 4 -5.523 -0.178 1.531 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.036 -1.735 1.088 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.107 -1.752 3.247 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.638 -2.199 2.521 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.073 -4.658 1.957 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.885 -6.874 2.524 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.515 -2.809 3.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.417 -7.693 3.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.282 -4.366 4.127 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.167 -6.800 4.321 1.00 0.00 H new ATOM 76 N GLU A 5 -3.549 -2.642 -1.016 1.00 0.00 N ATOM 77 CA GLU A 5 -3.629 -3.292 -2.308 1.00 0.00 C ATOM 78 C GLU A 5 -3.317 -4.788 -2.165 1.00 0.00 C ATOM 79 O GLU A 5 -2.232 -5.264 -2.510 1.00 0.00 O ATOM 80 CB GLU A 5 -2.676 -2.574 -3.278 1.00 0.00 C ATOM 81 CG GLU A 5 -2.867 -3.094 -4.709 1.00 0.00 C ATOM 82 CD GLU A 5 -2.017 -2.334 -5.724 1.00 0.00 C ATOM 83 OE1 GLU A 5 -0.790 -2.570 -5.744 1.00 0.00 O ATOM 84 OE2 GLU A 5 -2.614 -1.536 -6.479 1.00 0.00 O ATOM 0 H GLU A 5 -2.591 -2.375 -0.789 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.638 -3.224 -2.715 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.860 -1.500 -3.248 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.644 -2.730 -2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.610 -4.153 -4.745 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.918 -3.011 -4.985 1.00 0.00 H new ATOM 91 N GLY A 6 -4.311 -5.560 -1.720 1.00 0.00 N ATOM 92 CA GLY A 6 -4.171 -7.008 -1.602 1.00 0.00 C ATOM 93 C GLY A 6 -3.345 -7.431 -0.391 1.00 0.00 C ATOM 94 O GLY A 6 -3.885 -7.972 0.573 1.00 0.00 O ATOM 0 H GLY A 6 -5.223 -5.203 -1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.161 -7.459 -1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.704 -7.397 -2.507 1.00 0.00 H new ATOM 98 N ASN A 7 -2.034 -7.187 -0.461 1.00 0.00 N ATOM 99 CA ASN A 7 -1.047 -7.604 0.535 1.00 0.00 C ATOM 100 C ASN A 7 0.034 -6.538 0.809 1.00 0.00 C ATOM 101 O ASN A 7 1.128 -6.867 1.277 1.00 0.00 O ATOM 102 CB ASN A 7 -0.502 -8.986 0.132 1.00 0.00 C ATOM 103 CG ASN A 7 0.331 -8.995 -1.140 1.00 0.00 C ATOM 104 OD1 ASN A 7 -0.152 -9.274 -2.225 1.00 0.00 O ATOM 105 ND2 ASN A 7 1.614 -8.720 -1.036 1.00 0.00 N ATOM 0 H ASN A 7 -1.618 -6.676 -1.240 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.530 -7.703 1.507 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.105 -9.375 0.950 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.342 -9.669 0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.209 -8.740 -1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.014 -8.487 -0.127 1.00 0.00 H new ATOM 112 N LYS A 8 -0.273 -5.261 0.532 1.00 0.00 N ATOM 113 CA LYS A 8 0.700 -4.166 0.528 1.00 0.00 C ATOM 114 C LYS A 8 0.009 -2.795 0.617 1.00 0.00 C ATOM 115 O LYS A 8 -1.041 -2.611 0.014 1.00 0.00 O ATOM 116 CB LYS A 8 1.462 -4.293 -0.804 1.00 0.00 C ATOM 117 CG LYS A 8 2.535 -3.216 -1.000 1.00 0.00 C ATOM 118 CD LYS A 8 3.246 -3.308 -2.357 1.00 0.00 C ATOM 119 CE LYS A 8 2.330 -3.415 -3.587 1.00 0.00 C ATOM 120 NZ LYS A 8 1.385 -2.293 -3.719 1.00 0.00 N ATOM 0 H LYS A 8 -1.220 -4.959 0.301 1.00 0.00 H new ATOM 0 HA LYS A 8 1.363 -4.232 1.390 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.932 -5.275 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.750 -4.239 -1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.075 -2.233 -0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.274 -3.300 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.879 -2.428 -2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.906 -4.176 -2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.946 -3.467 -4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.768 -4.347 -3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.712 -2.495 -4.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.866 -2.169 -2.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.909 -1.422 -3.939 1.00 0.00 H new ATOM 134 N TRP A 9 0.595 -1.813 1.310 1.00 0.00 N ATOM 135 CA TRP A 9 0.142 -0.414 1.272 1.00 0.00 C ATOM 136 C TRP A 9 0.662 0.299 -0.008 1.00 0.00 C ATOM 137 O TRP A 9 1.858 0.243 -0.282 1.00 0.00 O ATOM 138 CB TRP A 9 0.619 0.318 2.550 1.00 0.00 C ATOM 139 CG TRP A 9 0.069 -0.157 3.874 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.780 -0.804 4.830 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.254 0.069 4.464 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.010 -1.016 5.944 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.257 -0.451 5.796 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.437 0.709 4.033 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.357 -0.328 6.660 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.547 0.846 4.892 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.510 0.330 6.201 1.00 0.00 C ATOM 0 H TRP A 9 1.401 -1.965 1.917 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.947 -0.392 1.240 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.706 0.246 2.592 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.373 1.375 2.444 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.812 -1.109 4.735 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.293 -1.527 6.773 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.492 1.100 3.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.317 -0.732 7.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.435 1.352 4.542 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.366 0.440 6.851 1.00 0.00 H new ATOM 158 N THR A 10 -0.214 0.933 -0.809 1.00 0.00 N ATOM 159 CA THR A 10 0.106 1.848 -1.938 1.00 0.00 C ATOM 160 C THR A 10 -0.545 3.216 -1.695 1.00 0.00 C ATOM 161 O THR A 10 -1.535 3.309 -0.970 1.00 0.00 O ATOM 162 CB THR A 10 -0.299 1.273 -3.313 1.00 0.00 C ATOM 163 OG1 THR A 10 0.490 1.898 -4.297 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.757 1.494 -3.735 1.00 0.00 C ATOM 0 H THR A 10 -1.220 0.820 -0.686 1.00 0.00 H new ATOM 0 HA THR A 10 1.189 1.963 -1.970 1.00 0.00 H new ATOM 0 HB THR A 10 -0.156 0.197 -3.219 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.251 1.546 -5.180 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.924 1.048 -4.715 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.421 1.029 -3.007 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.964 2.563 -3.783 1.00 0.00 H new ATOM 172 N TRP A 11 0.016 4.295 -2.252 1.00 0.00 N ATOM 173 CA TRP A 11 -0.511 5.657 -2.080 1.00 0.00 C ATOM 174 C TRP A 11 -1.567 5.976 -3.152 1.00 0.00 C ATOM 175 O TRP A 11 -1.395 5.629 -4.320 1.00 0.00 O ATOM 176 CB TRP A 11 0.630 6.683 -2.097 1.00 0.00 C ATOM 177 CG TRP A 11 0.218 8.102 -1.828 1.00 0.00 C ATOM 178 CD1 TRP A 11 -0.012 9.075 -2.742 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.059 8.736 -0.528 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.329 10.256 -2.090 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.285 10.105 -0.719 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.230 8.287 0.796 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.465 10.988 0.358 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.104 9.174 1.879 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.254 10.517 1.666 1.00 0.00 C ATOM 0 H TRP A 11 0.851 4.250 -2.837 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.001 5.716 -1.108 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.372 6.390 -1.354 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.120 6.642 -3.070 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.043 8.950 -3.813 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.565 11.128 -2.564 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.461 7.248 0.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.761 12.012 0.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.284 8.821 2.884 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.367 11.186 2.506 1.00 0.00 H new ATOM 196 N LYS A 12 -2.634 6.685 -2.760 1.00 0.00 N ATOM 197 CA LYS A 12 -3.749 7.143 -3.601 1.00 0.00 C ATOM 198 C LYS A 12 -4.309 8.468 -3.057 1.00 0.00 C ATOM 199 O LYS A 12 -5.038 8.498 -2.074 1.00 0.00 O ATOM 200 CB LYS A 12 -4.874 6.080 -3.665 1.00 0.00 C ATOM 201 CG LYS A 12 -4.497 4.775 -4.394 1.00 0.00 C ATOM 202 CD LYS A 12 -5.654 3.762 -4.469 1.00 0.00 C ATOM 203 CE LYS A 12 -5.160 2.424 -5.045 1.00 0.00 C ATOM 204 NZ LYS A 12 -6.155 1.342 -4.914 1.00 0.00 N ATOM 0 H LYS A 12 -2.749 6.972 -1.788 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.370 7.299 -4.611 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.180 5.835 -2.648 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.740 6.519 -4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.167 5.014 -5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.652 4.313 -3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.073 3.605 -3.475 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.454 4.160 -5.093 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.911 2.557 -6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.242 2.131 -4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.769 0.465 -5.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.375 1.193 -3.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.023 1.605 -5.423 1.00 0.00 H new HETATM 218 N NH2 A 13 -3.987 9.592 -3.685 1.00 0.00 N TER 221 NH2 A 13