USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.0248 F(o=-0.96,f=-0.025) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.298 -11.346 7.003 1.00 1.00 N ATOM 2 CA GLU A 1 -6.850 -10.835 8.291 1.00 1.00 C ATOM 3 C GLU A 1 -6.540 -9.347 8.410 1.00 1.00 C ATOM 4 O GLU A 1 -7.434 -8.506 8.315 1.00 1.00 O ATOM 5 CB GLU A 1 -6.206 -11.599 9.451 1.00 1.00 C ATOM 6 CG GLU A 1 -6.830 -11.140 10.771 1.00 1.00 C ATOM 7 CD GLU A 1 -6.284 -11.973 11.926 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.360 -12.738 11.700 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.808 -11.843 13.020 1.00 1.00 O ATOM 0 H1 GLU A 1 -6.506 -12.361 6.915 1.00 1.00 H new ATOM 0 H2 GLU A 1 -6.734 -10.833 6.210 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.268 -11.200 6.985 1.00 1.00 H new ATOM 0 HA GLU A 1 -7.930 -10.981 8.321 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.352 -12.671 9.320 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -5.130 -11.423 9.464 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.612 -10.085 10.938 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.915 -11.237 10.723 1.00 1.00 H new ATOM 18 N LEU A 2 -5.263 -9.033 8.605 1.00 1.00 N ATOM 19 CA LEU A 2 -4.828 -7.646 8.728 1.00 1.00 C ATOM 20 C LEU A 2 -4.847 -6.965 7.363 1.00 1.00 C ATOM 21 O LEU A 2 -4.496 -7.574 6.353 1.00 1.00 O ATOM 22 CB LEU A 2 -3.401 -7.615 9.288 1.00 1.00 C ATOM 23 CG LEU A 2 -3.374 -8.216 10.718 1.00 1.00 C ATOM 24 CD1 LEU A 2 -2.046 -8.943 10.955 1.00 1.00 C ATOM 25 CD2 LEU A 2 -3.524 -7.100 11.761 1.00 1.00 C ATOM 0 H LEU A 2 -4.512 -9.719 8.681 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.505 -7.117 9.399 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -2.734 -8.179 8.636 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -3.033 -6.589 9.310 1.00 1.00 H new ATOM 0 HG LEU A 2 -4.201 -8.920 10.814 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -2.035 -9.362 11.961 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.936 -9.746 10.226 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -1.221 -8.239 10.846 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.504 -7.532 12.762 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -2.703 -6.391 11.655 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -4.472 -6.584 11.608 1.00 1.00 H new ATOM 37 N TYR A 3 -5.254 -5.699 7.336 1.00 1.00 N ATOM 38 CA TYR A 3 -5.304 -4.954 6.083 1.00 1.00 C ATOM 39 C TYR A 3 -3.905 -4.484 5.702 1.00 1.00 C ATOM 40 O TYR A 3 -3.165 -3.970 6.542 1.00 1.00 O ATOM 41 CB TYR A 3 -6.237 -3.749 6.226 1.00 1.00 C ATOM 42 CG TYR A 3 -6.333 -3.024 4.904 1.00 1.00 C ATOM 43 CD1 TYR A 3 -7.145 -3.533 3.885 1.00 1.00 C ATOM 44 CD2 TYR A 3 -5.610 -1.843 4.697 1.00 1.00 C ATOM 45 CE1 TYR A 3 -7.238 -2.862 2.658 1.00 1.00 C ATOM 46 CE2 TYR A 3 -5.703 -1.170 3.474 1.00 1.00 C ATOM 47 CZ TYR A 3 -6.514 -1.681 2.454 1.00 1.00 C ATOM 48 OH TYR A 3 -6.604 -1.016 1.248 1.00 1.00 O ATOM 0 H TYR A 3 -5.551 -5.173 8.158 1.00 1.00 H new ATOM 0 HA TYR A 3 -5.687 -5.607 5.299 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -7.226 -4.078 6.545 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -5.862 -3.075 6.996 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -7.701 -4.445 4.044 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -4.980 -1.451 5.482 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.866 -3.255 1.872 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -5.149 -0.256 3.317 1.00 1.00 H new ATOM 0 HH TYR A 3 -6.040 -0.215 1.273 1.00 1.00 H new ATOM 58 N GLU A 4 -3.543 -4.671 4.437 1.00 1.00 N ATOM 59 CA GLU A 4 -2.223 -4.270 3.964 1.00 1.00 C ATOM 60 C GLU A 4 -2.089 -2.750 3.971 1.00 1.00 C ATOM 61 O GLU A 4 -2.895 -2.041 3.368 1.00 1.00 O ATOM 62 CB GLU A 4 -1.981 -4.804 2.545 1.00 1.00 C ATOM 63 CG GLU A 4 -1.904 -6.339 2.562 1.00 1.00 C ATOM 64 CD GLU A 4 -3.304 -6.947 2.567 1.00 1.00 C ATOM 65 OE1 GLU A 4 -4.258 -6.191 2.632 1.00 1.00 O ATOM 66 OE2 GLU A 4 -3.402 -8.161 2.487 1.00 1.00 O ATOM 0 H GLU A 4 -4.140 -5.094 3.726 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.477 -4.692 4.637 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -2.785 -4.480 1.885 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -1.055 -4.390 2.146 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.352 -6.691 1.690 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.354 -6.671 3.443 1.00 1.00 H new ATOM 73 N ASN A 5 -1.061 -2.259 4.656 1.00 1.00 N ATOM 74 CA ASN A 5 -0.820 -0.821 4.742 1.00 1.00 C ATOM 75 C ASN A 5 -0.012 -0.337 3.541 1.00 1.00 C ATOM 76 O ASN A 5 0.892 -1.028 3.072 1.00 1.00 O ATOM 77 CB ASN A 5 -0.055 -0.498 6.026 1.00 1.00 C ATOM 78 CG ASN A 5 -0.922 -0.808 7.242 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.208 -0.591 7.188 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 -0.413 -1.257 8.271 1.00 1.00 N flip ATOM 0 H ASN A 5 -0.383 -2.832 5.158 1.00 1.00 H new ATOM 0 HA ASN A 5 -1.784 -0.312 4.749 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.865 -1.081 6.067 1.00 1.00 H new ATOM 0 HB3 ASN A 5 0.233 0.553 6.033 1.00 1.00 H new ATOM 0 HD21 ASN A 5 0.592 -1.426 8.311 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -0.997 -1.460 9.082 1.00 1.00 H new ATOM 87 N LYS A 6 -0.338 0.855 3.054 1.00 1.00 N ATOM 88 CA LYS A 6 0.372 1.421 1.914 1.00 1.00 C ATOM 89 C LYS A 6 1.800 1.775 2.321 1.00 1.00 C ATOM 90 O LYS A 6 2.053 2.074 3.487 1.00 1.00 O ATOM 91 CB LYS A 6 -0.336 2.695 1.436 1.00 1.00 C ATOM 92 CG LYS A 6 -1.586 2.322 0.628 1.00 1.00 C ATOM 93 CD LYS A 6 -2.526 3.529 0.543 1.00 1.00 C ATOM 94 CE LYS A 6 -3.680 3.213 -0.413 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.469 4.452 -0.663 1.00 1.00 N ATOM 0 H LYS A 6 -1.083 1.444 3.427 1.00 1.00 H new ATOM 0 HA LYS A 6 0.386 0.686 1.110 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.615 3.310 2.292 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.341 3.290 0.823 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.301 2.000 -0.374 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.098 1.483 1.099 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.915 3.770 1.532 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.980 4.405 0.193 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.291 2.820 -1.353 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.320 2.441 0.014 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.253 4.239 -1.312 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.851 4.808 0.237 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.854 5.175 -1.088 1.00 1.00 H new ATOM 109 N PRO A 7 2.731 1.786 1.399 1.00 1.00 N ATOM 110 CA PRO A 7 4.133 2.155 1.704 1.00 1.00 C ATOM 111 C PRO A 7 4.284 3.665 1.575 1.00 1.00 C ATOM 112 O PRO A 7 3.605 4.418 2.271 1.00 1.00 O ATOM 113 CB PRO A 7 4.895 1.412 0.616 1.00 1.00 C ATOM 114 CG PRO A 7 4.020 1.594 -0.574 1.00 1.00 C ATOM 115 CD PRO A 7 2.584 1.455 -0.038 1.00 1.00 C ATOM 0 HA PRO A 7 4.478 1.902 2.706 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.888 1.832 0.457 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.030 0.359 0.863 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.177 2.570 -1.034 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.231 0.845 -1.337 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.898 2.136 -0.541 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.195 0.447 -0.182 1.00 1.00 H new ATOM 123 N ARG A 8 5.127 4.107 0.650 1.00 1.00 N ATOM 124 CA ARG A 8 5.288 5.533 0.411 1.00 1.00 C ATOM 125 C ARG A 8 4.205 5.980 -0.561 1.00 1.00 C ATOM 126 O ARG A 8 3.075 6.274 -0.167 1.00 1.00 O ATOM 127 CB ARG A 8 6.691 5.832 -0.153 1.00 1.00 C ATOM 128 CG ARG A 8 7.220 4.606 -0.904 1.00 1.00 C ATOM 129 CD ARG A 8 8.553 4.950 -1.570 1.00 1.00 C ATOM 130 NE ARG A 8 8.345 5.960 -2.602 1.00 1.00 N ATOM 131 CZ ARG A 8 9.361 6.460 -3.296 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.584 6.088 -3.037 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.132 7.333 -4.239 1.00 1.00 N ATOM 0 H ARG A 8 5.703 3.506 0.060 1.00 1.00 H new ATOM 0 HA ARG A 8 5.190 6.082 1.347 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.648 6.690 -0.824 1.00 1.00 H new ATOM 0 HB3 ARG A 8 7.371 6.095 0.658 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.351 3.772 -0.214 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.498 4.287 -1.656 1.00 1.00 H new ATOM 0 HD2 ARG A 8 9.258 5.319 -0.825 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.992 4.054 -2.009 1.00 1.00 H new ATOM 0 HE ARG A 8 7.399 6.289 -2.795 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.765 5.409 -2.298 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.360 6.476 -3.574 1.00 1.00 H new ATOM 0 HH21 ARG A 8 8.176 7.628 -4.440 1.00 1.00 H new ATOM 0 HH22 ARG A 8 9.909 7.720 -4.775 1.00 1.00 H new ATOM 147 N ARG A 9 4.555 5.977 -1.843 1.00 1.00 N ATOM 148 CA ARG A 9 3.616 6.326 -2.900 1.00 1.00 C ATOM 149 C ARG A 9 3.052 5.028 -3.483 1.00 1.00 C ATOM 150 O ARG A 9 3.786 4.299 -4.150 1.00 1.00 O ATOM 151 CB ARG A 9 4.338 7.104 -4.002 1.00 1.00 C ATOM 152 CG ARG A 9 4.823 8.446 -3.448 1.00 1.00 C ATOM 153 CD ARG A 9 5.640 9.176 -4.516 1.00 1.00 C ATOM 154 NE ARG A 9 6.011 10.505 -4.043 1.00 1.00 N ATOM 155 CZ ARG A 9 6.755 11.316 -4.789 1.00 1.00 C ATOM 156 NH1 ARG A 9 7.166 10.927 -5.965 1.00 1.00 N ATOM 157 NH2 ARG A 9 7.076 12.500 -4.345 1.00 1.00 N ATOM 0 H ARG A 9 5.488 5.735 -2.175 1.00 1.00 H new ATOM 0 HA ARG A 9 2.815 6.946 -2.498 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.183 6.526 -4.375 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.667 7.268 -4.845 1.00 1.00 H new ATOM 0 HG2 ARG A 9 3.971 9.056 -3.147 1.00 1.00 H new ATOM 0 HG3 ARG A 9 5.431 8.285 -2.557 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.536 8.603 -4.754 1.00 1.00 H new ATOM 0 HD3 ARG A 9 5.060 9.258 -5.436 1.00 1.00 H new ATOM 0 HE ARG A 9 5.695 10.817 -3.125 1.00 1.00 H new ATOM 0 HH11 ARG A 9 6.916 10.001 -6.312 1.00 1.00 H new ATOM 0 HH12 ARG A 9 7.737 11.549 -6.537 1.00 1.00 H new ATOM 0 HH21 ARG A 9 6.756 12.804 -3.425 1.00 1.00 H new ATOM 0 HH22 ARG A 9 7.647 13.122 -4.918 1.00 1.00 H new ATOM 171 N PRO A 10 1.802 4.691 -3.257 1.00 1.00 N ATOM 172 CA PRO A 10 1.249 3.420 -3.803 1.00 1.00 C ATOM 173 C PRO A 10 1.472 3.306 -5.313 1.00 1.00 C ATOM 174 O PRO A 10 1.417 4.302 -6.031 1.00 1.00 O ATOM 175 CB PRO A 10 -0.251 3.481 -3.463 1.00 1.00 C ATOM 176 CG PRO A 10 -0.362 4.444 -2.321 1.00 1.00 C ATOM 177 CD PRO A 10 0.797 5.438 -2.473 1.00 1.00 C ATOM 0 HA PRO A 10 1.738 2.545 -3.376 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.834 3.819 -4.320 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.631 2.498 -3.186 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.321 4.961 -2.342 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.302 3.922 -1.366 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.481 6.345 -2.988 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.192 5.743 -1.504 1.00 1.00 H new ATOM 185 N TYR A 11 1.737 2.080 -5.772 1.00 1.00 N ATOM 186 CA TYR A 11 1.986 1.815 -7.193 1.00 1.00 C ATOM 187 C TYR A 11 1.190 2.758 -8.096 1.00 1.00 C ATOM 188 O TYR A 11 0.082 2.438 -8.524 1.00 1.00 O ATOM 189 CB TYR A 11 1.612 0.369 -7.522 1.00 1.00 C ATOM 190 CG TYR A 11 2.472 -0.575 -6.715 1.00 1.00 C ATOM 191 CD1 TYR A 11 3.745 -0.927 -7.177 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.992 -1.102 -5.511 1.00 1.00 C ATOM 193 CE1 TYR A 11 4.541 -1.806 -6.433 1.00 1.00 C ATOM 194 CE2 TYR A 11 2.787 -1.981 -4.766 1.00 1.00 C ATOM 195 CZ TYR A 11 4.061 -2.334 -5.227 1.00 1.00 C ATOM 196 OH TYR A 11 4.842 -3.203 -4.496 1.00 1.00 O ATOM 0 H TYR A 11 1.785 1.252 -5.178 1.00 1.00 H new ATOM 0 HA TYR A 11 3.047 1.983 -7.378 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.559 0.196 -7.301 1.00 1.00 H new ATOM 0 HB3 TYR A 11 1.749 0.181 -8.587 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.113 -0.521 -8.107 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.009 -0.831 -5.157 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.524 -2.077 -6.788 1.00 1.00 H new ATOM 0 HE2 TYR A 11 2.418 -2.387 -3.836 1.00 1.00 H new ATOM 0 HH TYR A 11 4.360 -3.474 -3.687 1.00 1.00 H new ATOM 206 N ILE A 12 1.773 3.920 -8.384 1.00 1.00 N ATOM 207 CA ILE A 12 1.121 4.909 -9.238 1.00 1.00 C ATOM 208 C ILE A 12 1.379 4.597 -10.709 1.00 1.00 C ATOM 209 O ILE A 12 0.686 5.102 -11.592 1.00 1.00 O ATOM 210 CB ILE A 12 1.650 6.307 -8.915 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.860 7.347 -9.714 1.00 1.00 C ATOM 212 CG2 ILE A 12 3.131 6.392 -9.291 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.224 8.751 -9.225 1.00 1.00 C ATOM 0 H ILE A 12 2.692 4.199 -8.040 1.00 1.00 H new ATOM 0 HA ILE A 12 0.048 4.873 -9.050 1.00 1.00 H new ATOM 0 HB ILE A 12 1.535 6.502 -7.849 1.00 1.00 H new ATOM 0 HG12 ILE A 12 1.083 7.251 -10.777 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.210 7.175 -9.596 1.00 1.00 H new ATOM 0 HG21 ILE A 12 3.508 7.388 -9.061 1.00 1.00 H new ATOM 0 HG22 ILE A 12 3.694 5.651 -8.723 1.00 1.00 H new ATOM 0 HG23 ILE A 12 3.247 6.197 -10.357 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.662 9.492 -9.794 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.978 8.843 -8.167 1.00 1.00 H new ATOM 0 HD13 ILE A 12 2.292 8.920 -9.366 1.00 1.00 H new ATOM 225 N LEU A 13 2.380 3.758 -10.965 1.00 1.00 N ATOM 226 CA LEU A 13 2.730 3.382 -12.333 1.00 1.00 C ATOM 227 C LEU A 13 1.470 3.145 -13.165 1.00 1.00 C ATOM 228 O LEU A 13 0.696 2.275 -12.801 1.00 1.00 O ATOM 229 CB LEU A 13 3.601 2.111 -12.328 1.00 1.00 C ATOM 230 CG LEU A 13 5.067 2.455 -11.997 1.00 1.00 C ATOM 231 CD1 LEU A 13 5.721 3.243 -13.151 1.00 1.00 C ATOM 232 CD2 LEU A 13 5.128 3.278 -10.703 1.00 1.00 C ATOM 233 OXT LEU A 13 1.299 3.837 -14.154 1.00 1.00 O ATOM 0 H LEU A 13 2.961 3.327 -10.246 1.00 1.00 H new ATOM 0 HA LEU A 13 3.295 4.200 -12.780 1.00 1.00 H new ATOM 0 HB2 LEU A 13 3.214 1.402 -11.596 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.548 1.624 -13.302 1.00 1.00 H new ATOM 0 HG LEU A 13 5.618 1.524 -11.862 1.00 1.00 H new ATOM 0 HD11 LEU A 13 6.755 3.474 -12.894 1.00 1.00 H new ATOM 0 HD12 LEU A 13 5.699 2.642 -14.060 1.00 1.00 H new ATOM 0 HD13 LEU A 13 5.172 4.170 -13.315 1.00 1.00 H new ATOM 0 HD21 LEU A 13 6.166 3.519 -10.473 1.00 1.00 H new ATOM 0 HD22 LEU A 13 4.562 4.200 -10.831 1.00 1.00 H new ATOM 0 HD23 LEU A 13 4.700 2.700 -9.884 1.00 1.00 H new TER 245 LEU A 13