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+ 153:sc= 1.83 (180deg=1.3) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -51:sc= 0.551 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= -0.152 (180deg=-0.658) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.298 6.160 2.921 1.00 0.00 N ATOM 2 CA SER A 1 -5.671 5.127 1.920 1.00 0.00 C ATOM 3 C SER A 1 -4.611 4.036 1.832 1.00 0.00 C ATOM 4 O SER A 1 -3.582 4.098 2.503 1.00 0.00 O ATOM 5 CB SER A 1 -5.846 5.805 0.559 1.00 0.00 C ATOM 6 OG SER A 1 -5.036 6.964 0.459 1.00 0.00 O ATOM 0 H1 SER A 1 -5.737 7.067 2.664 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.632 5.868 3.862 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.264 6.269 2.939 1.00 0.00 H new ATOM 0 HA SER A 1 -6.604 4.654 2.226 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.585 5.106 -0.235 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.892 6.075 0.415 1.00 0.00 H new ATOM 0 HG SER A 1 -5.164 7.378 -0.420 1.00 0.00 H new ATOM 14 N TRP A 2 -4.877 3.033 1.004 1.00 0.00 N ATOM 15 CA TRP A 2 -3.955 1.918 0.828 1.00 0.00 C ATOM 16 C TRP A 2 -3.285 1.966 -0.539 1.00 0.00 C ATOM 17 O TRP A 2 -3.950 2.110 -1.565 1.00 0.00 O ATOM 18 CB TRP A 2 -4.703 0.597 0.992 1.00 0.00 C ATOM 19 CG TRP A 2 -5.011 0.292 2.421 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.240 0.176 3.001 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.055 0.083 3.454 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.101 -0.108 4.340 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.764 -0.168 4.641 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.664 0.081 3.483 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.120 -0.420 5.850 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.025 -0.165 4.675 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.750 -0.413 5.849 1.00 0.00 C ATOM 0 H TRP A 2 -5.726 2.969 0.443 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.179 1.996 1.589 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.632 0.635 0.423 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.105 -0.211 0.571 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.182 0.290 2.486 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.866 -0.250 5.000 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.096 0.270 2.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.679 -0.613 6.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.945 -0.167 4.708 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.219 -0.602 6.770 1.00 0.00 H new ATOM 38 N THR A 3 -1.966 1.830 -0.544 1.00 0.00 N ATOM 39 CA THR A 3 -1.198 1.840 -1.780 1.00 0.00 C ATOM 40 C THR A 3 -0.529 0.488 -1.983 1.00 0.00 C ATOM 41 O THR A 3 0.131 -0.028 -1.082 1.00 0.00 O ATOM 42 CB THR A 3 -0.145 2.949 -1.748 1.00 0.00 C ATOM 43 OG1 THR A 3 0.873 2.646 -0.811 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.713 4.304 -1.388 1.00 0.00 C ATOM 0 H THR A 3 -1.404 1.711 0.299 1.00 0.00 H new ATOM 0 HA THR A 3 -1.876 2.032 -2.612 1.00 0.00 H new ATOM 0 HB THR A 3 0.253 2.999 -2.761 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.467 2.421 0.052 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.087 5.044 -1.383 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.467 4.589 -2.122 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.169 4.256 -0.399 1.00 0.00 H new ATOM 52 N TRP A 4 -0.709 -0.091 -3.162 1.00 0.00 N ATOM 53 CA TRP A 4 -0.130 -1.387 -3.462 1.00 0.00 C ATOM 54 C TRP A 4 1.156 -1.211 -4.266 1.00 0.00 C ATOM 55 O TRP A 4 1.174 -0.505 -5.275 1.00 0.00 O ATOM 56 CB TRP A 4 -1.173 -2.205 -4.226 1.00 0.00 C ATOM 57 CG TRP A 4 -0.644 -3.410 -4.927 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.151 -3.461 -6.193 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.584 -4.740 -4.411 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.212 -4.750 -6.504 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.043 -5.554 -5.422 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.934 -5.320 -3.190 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.153 -6.921 -5.248 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.737 -6.675 -3.016 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.199 -7.464 -4.040 1.00 0.00 C ATOM 0 H TRP A 4 -1.251 0.318 -3.923 1.00 0.00 H new ATOM 0 HA TRP A 4 0.136 -1.916 -2.547 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.947 -2.521 -3.527 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.652 -1.558 -4.961 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.058 -2.614 -6.856 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.606 -5.058 -7.393 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.352 -4.719 -2.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.567 -7.532 -6.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.002 -7.134 -2.075 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.059 -8.522 -3.874 1.00 0.00 H new ATOM 76 N GLU A 5 2.237 -1.836 -3.803 1.00 0.00 N ATOM 77 CA GLU A 5 3.524 -1.717 -4.480 1.00 0.00 C ATOM 78 C GLU A 5 4.306 -3.028 -4.487 1.00 0.00 C ATOM 79 O GLU A 5 4.667 -3.557 -3.435 1.00 0.00 O ATOM 80 CB GLU A 5 4.363 -0.622 -3.819 1.00 0.00 C ATOM 81 CG GLU A 5 5.397 -0.005 -4.747 1.00 0.00 C ATOM 82 CD GLU A 5 4.999 1.378 -5.226 1.00 0.00 C ATOM 83 OE1 GLU A 5 5.333 2.364 -4.536 1.00 0.00 O ATOM 84 OE2 GLU A 5 4.355 1.474 -6.292 1.00 0.00 O1- ATOM 0 H GLU A 5 2.247 -2.424 -2.970 1.00 0.00 H new ATOM 0 HA GLU A 5 3.316 -1.456 -5.518 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.700 0.162 -3.455 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.870 -1.040 -2.949 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.354 0.055 -4.229 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.541 -0.657 -5.609 1.00 0.00 H new ATOM 91 N ASN A 6 4.595 -3.521 -5.685 1.00 0.00 N ATOM 92 CA ASN A 6 5.373 -4.746 -5.862 1.00 0.00 C ATOM 93 C ASN A 6 4.925 -5.878 -4.937 1.00 0.00 C ATOM 94 O ASN A 6 5.752 -6.664 -4.473 1.00 0.00 O ATOM 95 CB ASN A 6 6.857 -4.456 -5.636 1.00 0.00 C ATOM 96 CG ASN A 6 7.754 -5.371 -6.447 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.397 -6.270 -5.905 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.801 -5.145 -7.755 1.00 0.00 N ATOM 0 H ASN A 6 4.299 -3.087 -6.559 1.00 0.00 H new ATOM 0 HA ASN A 6 5.203 -5.082 -6.885 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.066 -3.419 -5.900 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.089 -4.569 -4.577 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.387 -5.728 -8.353 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.251 -4.388 -8.162 1.00 0.00 H new ATOM 105 N GLY A 7 3.624 -5.984 -4.689 1.00 0.00 N ATOM 106 CA GLY A 7 3.134 -7.058 -3.843 1.00 0.00 C ATOM 107 C GLY A 7 2.962 -6.675 -2.383 1.00 0.00 C ATOM 108 O GLY A 7 2.936 -7.550 -1.518 1.00 0.00 O ATOM 0 H GLY A 7 2.908 -5.355 -5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.176 -7.402 -4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.824 -7.899 -3.907 1.00 0.00 H new ATOM 112 N LYS A 8 2.853 -5.382 -2.091 1.00 0.00 N ATOM 113 CA LYS A 8 2.695 -4.948 -0.705 1.00 0.00 C ATOM 114 C LYS A 8 1.773 -3.736 -0.573 1.00 0.00 C ATOM 115 O LYS A 8 1.937 -2.733 -1.267 1.00 0.00 O ATOM 116 CB LYS A 8 4.063 -4.629 -0.096 1.00 0.00 C ATOM 117 CG LYS A 8 4.412 -5.497 1.102 1.00 0.00 C ATOM 118 CD LYS A 8 3.499 -5.210 2.283 1.00 0.00 C ATOM 119 CE LYS A 8 3.119 -6.486 3.016 1.00 0.00 C ATOM 120 NZ LYS A 8 2.053 -7.241 2.301 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.870 -4.629 -2.779 1.00 0.00 H new ATOM 0 HA LYS A 8 2.229 -5.771 -0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.830 -4.754 -0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.082 -3.582 0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.332 -6.549 0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.448 -5.321 1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.997 -4.528 2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.597 -4.708 1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.000 -7.118 3.125 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.777 -6.239 4.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.822 -8.104 2.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.203 -6.648 2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.388 -7.499 1.351 1.00 0.00 H new ATOM 134 N TRP A 9 0.814 -3.841 0.346 1.00 0.00 N ATOM 135 CA TRP A 9 -0.134 -2.761 0.612 1.00 0.00 C ATOM 136 C TRP A 9 0.414 -1.841 1.703 1.00 0.00 C ATOM 137 O TRP A 9 0.783 -2.302 2.783 1.00 0.00 O ATOM 138 CB TRP A 9 -1.480 -3.343 1.054 1.00 0.00 C ATOM 139 CG TRP A 9 -2.377 -3.723 -0.075 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.771 -4.980 -0.381 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.004 -2.856 -1.029 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.592 -4.969 -1.482 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.753 -3.673 -1.898 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.004 -1.473 -1.240 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.491 -3.155 -2.959 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.740 -0.961 -2.293 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.473 -1.800 -3.141 1.00 0.00 C ATOM 0 H TRP A 9 0.673 -4.670 0.923 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.277 -2.185 -0.302 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.299 -4.222 1.672 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.992 -2.613 1.681 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.481 -5.867 0.163 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.012 -5.790 -1.918 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.440 -0.818 -0.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.057 -3.800 -3.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.750 0.105 -2.464 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.036 -1.368 -3.955 1.00 0.00 H new ATOM 158 N THR A 10 0.472 -0.543 1.419 1.00 0.00 N ATOM 159 CA THR A 10 0.984 0.425 2.386 1.00 0.00 C ATOM 160 C THR A 10 0.007 1.579 2.585 1.00 0.00 C ATOM 161 O THR A 10 -0.653 2.016 1.644 1.00 0.00 O ATOM 162 CB THR A 10 2.339 0.965 1.925 1.00 0.00 C ATOM 163 OG1 THR A 10 3.015 0.010 1.127 1.00 0.00 O ATOM 164 CG2 THR A 10 3.255 1.337 3.071 1.00 0.00 C ATOM 0 H THR A 10 0.173 -0.138 0.532 1.00 0.00 H new ATOM 0 HA THR A 10 1.105 -0.087 3.340 1.00 0.00 H new ATOM 0 HB THR A 10 2.112 1.866 1.354 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.878 0.375 0.841 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.199 1.713 2.675 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.783 2.109 3.678 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.444 0.457 3.686 1.00 0.00 H new ATOM 172 N TRP A 11 -0.077 2.073 3.817 1.00 0.00 N ATOM 173 CA TRP A 11 -0.972 3.181 4.135 1.00 0.00 C ATOM 174 C TRP A 11 -0.256 4.517 3.973 1.00 0.00 C ATOM 175 O TRP A 11 0.509 4.932 4.843 1.00 0.00 O ATOM 176 CB TRP A 11 -1.503 3.044 5.564 1.00 0.00 C ATOM 177 CG TRP A 11 -2.499 4.102 5.931 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.251 5.257 6.615 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.902 4.102 5.637 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.413 5.976 6.764 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.440 5.287 6.172 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.755 3.215 4.972 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.791 5.608 6.064 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.096 3.535 4.866 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.602 4.722 5.408 1.00 0.00 C ATOM 0 H TRP A 11 0.462 1.725 4.610 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.811 3.149 3.440 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.965 2.064 5.680 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.666 3.086 6.261 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.283 5.561 6.985 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.497 6.875 7.238 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.373 2.297 4.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.184 6.523 6.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.765 2.857 4.356 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.654 4.943 5.306 1.00 0.00 H new ATOM 196 N LYS A 12 -0.507 5.185 2.852 1.00 0.00 N ATOM 197 CA LYS A 12 0.116 6.474 2.576 1.00 0.00 C ATOM 198 C LYS A 12 -0.492 7.118 1.334 1.00 0.00 C ATOM 199 O LYS A 12 -1.336 8.007 1.434 1.00 0.00 O ATOM 200 CB LYS A 12 1.625 6.303 2.391 1.00 0.00 C ATOM 201 CG LYS A 12 2.444 7.441 2.978 1.00 0.00 C ATOM 202 CD LYS A 12 3.913 7.069 3.092 1.00 0.00 C ATOM 203 CE LYS A 12 4.587 7.806 4.237 1.00 0.00 C ATOM 204 NZ LYS A 12 4.002 7.438 5.556 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.137 4.855 2.121 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.067 7.129 3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.935 5.367 2.855 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.845 6.220 1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.339 8.327 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.056 7.700 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.006 5.994 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.422 7.303 2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.653 7.579 4.237 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.490 8.881 4.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.717 7.565 6.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.183 8.047 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.697 6.444 5.535 1.00 0.00 H new