USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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+ 166:sc= -0.314 (180deg=-0.879) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.62! C(o=-1.6!,f=-4.3!) USER MOD Single : A 6 LYS NZ :NH3+ -157:sc= -0.0486 (180deg=-0.417) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.501 -7.212 8.373 1.00 1.00 N ATOM 2 CA GLU A 1 -7.372 -6.271 8.611 1.00 1.00 C ATOM 3 C GLU A 1 -6.050 -7.023 8.485 1.00 1.00 C ATOM 4 O GLU A 1 -4.997 -6.516 8.866 1.00 1.00 O ATOM 5 CB GLU A 1 -7.507 -5.659 10.010 1.00 1.00 C ATOM 6 CG GLU A 1 -7.402 -6.759 11.072 1.00 1.00 C ATOM 7 CD GLU A 1 -7.630 -6.168 12.459 1.00 1.00 C ATOM 8 OE1 GLU A 1 -8.465 -5.287 12.576 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.966 -6.606 13.385 1.00 1.00 O ATOM 0 H1 GLU A 1 -9.390 -6.773 8.686 1.00 1.00 H new ATOM 0 H2 GLU A 1 -8.562 -7.432 7.358 1.00 1.00 H new ATOM 0 H3 GLU A 1 -8.341 -8.089 8.908 1.00 1.00 H new ATOM 0 HA GLU A 1 -7.394 -5.470 7.872 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.727 -4.914 10.167 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -8.463 -5.144 10.101 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -8.138 -7.538 10.874 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -6.420 -7.229 11.025 1.00 1.00 H new ATOM 18 N LEU A 2 -6.120 -8.238 7.951 1.00 1.00 N ATOM 19 CA LEU A 2 -4.928 -9.060 7.778 1.00 1.00 C ATOM 20 C LEU A 2 -3.952 -8.403 6.808 1.00 1.00 C ATOM 21 O LEU A 2 -2.739 -8.432 7.019 1.00 1.00 O ATOM 22 CB LEU A 2 -5.317 -10.441 7.248 1.00 1.00 C ATOM 23 CG LEU A 2 -6.392 -11.065 8.144 1.00 1.00 C ATOM 24 CD1 LEU A 2 -6.809 -12.419 7.562 1.00 1.00 C ATOM 25 CD2 LEU A 2 -5.842 -11.264 9.566 1.00 1.00 C ATOM 0 H LEU A 2 -6.985 -8.674 7.632 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.443 -9.163 8.749 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -5.688 -10.356 6.227 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -4.440 -11.087 7.215 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.255 -10.400 8.188 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -7.574 -12.867 8.196 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.208 -12.276 6.558 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -5.942 -13.078 7.518 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -6.613 -11.708 10.196 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -4.976 -11.925 9.532 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.546 -10.300 9.980 1.00 1.00 H new ATOM 37 N TYR A 3 -4.486 -7.818 5.740 1.00 1.00 N ATOM 38 CA TYR A 3 -3.649 -7.165 4.738 1.00 1.00 C ATOM 39 C TYR A 3 -3.025 -5.889 5.292 1.00 1.00 C ATOM 40 O TYR A 3 -3.676 -5.118 5.998 1.00 1.00 O ATOM 41 CB TYR A 3 -4.484 -6.832 3.501 1.00 1.00 C ATOM 42 CG TYR A 3 -4.909 -8.110 2.820 1.00 1.00 C ATOM 43 CD1 TYR A 3 -6.082 -8.763 3.220 1.00 1.00 C ATOM 44 CD2 TYR A 3 -4.129 -8.646 1.788 1.00 1.00 C ATOM 45 CE1 TYR A 3 -6.474 -9.951 2.589 1.00 1.00 C ATOM 46 CE2 TYR A 3 -4.520 -9.833 1.157 1.00 1.00 C ATOM 47 CZ TYR A 3 -5.693 -10.485 1.557 1.00 1.00 C ATOM 48 OH TYR A 3 -6.080 -11.655 0.935 1.00 1.00 O ATOM 0 H TYR A 3 -5.487 -7.782 5.546 1.00 1.00 H new ATOM 0 HA TYR A 3 -2.847 -7.851 4.466 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -5.361 -6.251 3.787 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -3.904 -6.216 2.813 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -6.685 -8.350 4.015 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -3.225 -8.143 1.478 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.378 -10.454 2.898 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -3.917 -10.246 0.362 1.00 1.00 H new ATOM 0 HH TYR A 3 -5.428 -11.887 0.241 1.00 1.00 H new ATOM 58 N GLU A 4 -1.756 -5.674 4.961 1.00 1.00 N ATOM 59 CA GLU A 4 -1.038 -4.491 5.422 1.00 1.00 C ATOM 60 C GLU A 4 -1.444 -3.268 4.605 1.00 1.00 C ATOM 61 O GLU A 4 -1.935 -3.396 3.483 1.00 1.00 O ATOM 62 CB GLU A 4 0.470 -4.722 5.307 1.00 1.00 C ATOM 63 CG GLU A 4 0.855 -4.916 3.837 1.00 1.00 C ATOM 64 CD GLU A 4 2.330 -5.291 3.734 1.00 1.00 C ATOM 65 OE1 GLU A 4 3.097 -4.838 4.568 1.00 1.00 O ATOM 66 OE2 GLU A 4 2.671 -6.028 2.824 1.00 1.00 O ATOM 0 H GLU A 4 -1.204 -6.302 4.376 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.294 -4.310 6.466 1.00 1.00 H new ATOM 0 HB2 GLU A 4 1.010 -3.872 5.725 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.758 -5.599 5.887 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.240 -5.697 3.391 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.663 -4.000 3.277 1.00 1.00 H new ATOM 73 N ASN A 5 -1.244 -2.085 5.178 1.00 1.00 N ATOM 74 CA ASN A 5 -1.601 -0.843 4.499 1.00 1.00 C ATOM 75 C ASN A 5 -0.492 -0.409 3.544 1.00 1.00 C ATOM 76 O ASN A 5 0.629 -0.913 3.607 1.00 1.00 O ATOM 77 CB ASN A 5 -1.848 0.262 5.527 1.00 1.00 C ATOM 78 CG ASN A 5 -0.572 0.538 6.313 1.00 1.00 C ATOM 79 OD1 ASN A 5 0.504 0.070 5.940 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.627 1.275 7.389 1.00 1.00 N ATOM 0 H ASN A 5 -0.839 -1.960 6.106 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.510 -1.018 3.924 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.179 1.171 5.024 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -2.647 -0.035 6.207 1.00 1.00 H new ATOM 0 HD21 ASN A 5 0.222 1.464 7.922 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -1.519 1.662 7.697 1.00 1.00 H new ATOM 87 N LYS A 6 -0.820 0.529 2.661 1.00 1.00 N ATOM 88 CA LYS A 6 0.149 1.030 1.692 1.00 1.00 C ATOM 89 C LYS A 6 1.269 1.787 2.407 1.00 1.00 C ATOM 90 O LYS A 6 1.067 2.300 3.506 1.00 1.00 O ATOM 91 CB LYS A 6 -0.555 1.984 0.707 1.00 1.00 C ATOM 92 CG LYS A 6 -1.203 1.184 -0.428 1.00 1.00 C ATOM 93 CD LYS A 6 -2.245 0.225 0.151 1.00 1.00 C ATOM 94 CE LYS A 6 -3.064 -0.387 -0.985 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.952 0.656 -1.573 1.00 1.00 N ATOM 0 H LYS A 6 -1.744 0.956 2.596 1.00 1.00 H new ATOM 0 HA LYS A 6 0.575 0.185 1.152 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.313 2.566 1.231 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.165 2.693 0.298 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.673 1.861 -1.141 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -0.442 0.625 -0.973 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.752 -0.562 0.723 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.901 0.757 0.840 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -2.401 -0.789 -1.751 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.660 -1.219 -0.611 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.758 0.199 -2.046 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.302 1.280 -0.818 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.417 1.218 -2.265 1.00 1.00 H new ATOM 109 N PRO A 7 2.425 1.902 1.798 1.00 1.00 N ATOM 110 CA PRO A 7 3.561 2.651 2.388 1.00 1.00 C ATOM 111 C PRO A 7 3.450 4.114 1.977 1.00 1.00 C ATOM 112 O PRO A 7 2.468 4.780 2.306 1.00 1.00 O ATOM 113 CB PRO A 7 4.757 1.971 1.737 1.00 1.00 C ATOM 114 CG PRO A 7 4.286 1.750 0.344 1.00 1.00 C ATOM 115 CD PRO A 7 2.809 1.342 0.480 1.00 1.00 C ATOM 0 HA PRO A 7 3.614 2.643 3.477 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.647 2.599 1.769 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.010 1.034 2.233 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.392 2.654 -0.256 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.866 0.970 -0.149 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.201 1.754 -0.326 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.686 0.259 0.451 1.00 1.00 H new ATOM 123 N ARG A 8 4.419 4.599 1.208 1.00 1.00 N ATOM 124 CA ARG A 8 4.363 5.965 0.710 1.00 1.00 C ATOM 125 C ARG A 8 3.535 5.974 -0.568 1.00 1.00 C ATOM 126 O ARG A 8 2.309 5.908 -0.522 1.00 1.00 O ATOM 127 CB ARG A 8 5.777 6.521 0.457 1.00 1.00 C ATOM 128 CG ARG A 8 6.720 5.398 0.010 1.00 1.00 C ATOM 129 CD ARG A 8 8.108 5.980 -0.255 1.00 1.00 C ATOM 130 NE ARG A 8 8.668 6.515 0.981 1.00 1.00 N ATOM 131 CZ ARG A 8 9.828 7.165 0.987 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.490 7.331 -0.126 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.305 7.636 2.106 1.00 1.00 N ATOM 0 H ARG A 8 5.243 4.072 0.919 1.00 1.00 H new ATOM 0 HA ARG A 8 3.898 6.610 1.455 1.00 1.00 H new ATOM 0 HB2 ARG A 8 5.738 7.298 -0.307 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.160 6.986 1.365 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.777 4.628 0.779 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.335 4.921 -0.891 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.764 5.208 -0.657 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.044 6.767 -1.006 1.00 1.00 H new ATOM 0 HE ARG A 8 8.161 6.388 1.857 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.117 6.962 -1.001 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.380 7.830 -0.121 1.00 1.00 H new ATOM 0 HH21 ARG A 8 9.788 7.506 2.976 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.195 8.135 2.111 1.00 1.00 H new ATOM 147 N ARG A 9 4.225 6.011 -1.702 1.00 1.00 N ATOM 148 CA ARG A 9 3.577 5.976 -3.008 1.00 1.00 C ATOM 149 C ARG A 9 3.611 4.533 -3.531 1.00 1.00 C ATOM 150 O ARG A 9 4.682 4.064 -3.913 1.00 1.00 O ATOM 151 CB ARG A 9 4.335 6.875 -3.986 1.00 1.00 C ATOM 152 CG ARG A 9 4.405 8.309 -3.437 1.00 1.00 C ATOM 153 CD ARG A 9 5.539 9.076 -4.131 1.00 1.00 C ATOM 154 NE ARG A 9 6.815 8.777 -3.490 1.00 1.00 N ATOM 155 CZ ARG A 9 7.136 9.313 -2.317 1.00 1.00 C ATOM 156 NH1 ARG A 9 6.298 10.112 -1.712 1.00 1.00 N ATOM 157 NH2 ARG A 9 8.287 9.038 -1.766 1.00 1.00 N ATOM 0 H ARG A 9 5.243 6.066 -1.743 1.00 1.00 H new ATOM 0 HA ARG A 9 2.549 6.327 -2.918 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.342 6.488 -4.143 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.837 6.872 -4.956 1.00 1.00 H new ATOM 0 HG2 ARG A 9 3.455 8.818 -3.602 1.00 1.00 H new ATOM 0 HG3 ARG A 9 4.573 8.288 -2.360 1.00 1.00 H new ATOM 0 HD2 ARG A 9 5.581 8.803 -5.185 1.00 1.00 H new ATOM 0 HD3 ARG A 9 5.344 10.147 -4.087 1.00 1.00 H new ATOM 0 HE ARG A 9 7.472 8.146 -3.950 1.00 1.00 H new ATOM 0 HH11 ARG A 9 5.397 10.325 -2.140 1.00 1.00 H new ATOM 0 HH12 ARG A 9 6.545 10.523 -0.812 1.00 1.00 H new ATOM 0 HH21 ARG A 9 8.941 8.411 -2.236 1.00 1.00 H new ATOM 0 HH22 ARG A 9 8.533 9.450 -0.866 1.00 1.00 H new ATOM 171 N PRO A 10 2.511 3.805 -3.543 1.00 1.00 N ATOM 172 CA PRO A 10 2.517 2.391 -4.030 1.00 1.00 C ATOM 173 C PRO A 10 3.082 2.260 -5.450 1.00 1.00 C ATOM 174 O PRO A 10 4.004 2.976 -5.838 1.00 1.00 O ATOM 175 CB PRO A 10 1.036 1.969 -3.988 1.00 1.00 C ATOM 176 CG PRO A 10 0.392 2.896 -3.009 1.00 1.00 C ATOM 177 CD PRO A 10 1.161 4.215 -3.102 1.00 1.00 C ATOM 0 HA PRO A 10 3.159 1.761 -3.414 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.575 2.053 -4.972 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.931 0.930 -3.674 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.662 3.042 -3.246 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.438 2.489 -1.999 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.698 4.899 -3.814 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.193 4.728 -2.141 1.00 1.00 H new ATOM 185 N TYR A 11 2.519 1.333 -6.221 1.00 1.00 N ATOM 186 CA TYR A 11 2.969 1.107 -7.595 1.00 1.00 C ATOM 187 C TYR A 11 2.192 1.989 -8.566 1.00 1.00 C ATOM 188 O TYR A 11 2.200 1.755 -9.776 1.00 1.00 O ATOM 189 CB TYR A 11 2.780 -0.364 -7.971 1.00 1.00 C ATOM 190 CG TYR A 11 3.696 -1.213 -7.120 1.00 1.00 C ATOM 191 CD1 TYR A 11 5.049 -1.337 -7.457 1.00 1.00 C ATOM 192 CD2 TYR A 11 3.194 -1.870 -5.989 1.00 1.00 C ATOM 193 CE1 TYR A 11 5.900 -2.117 -6.665 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.045 -2.648 -5.196 1.00 1.00 C ATOM 195 CZ TYR A 11 5.398 -2.772 -5.535 1.00 1.00 C ATOM 196 OH TYR A 11 6.239 -3.539 -4.754 1.00 1.00 O ATOM 0 H TYR A 11 1.754 0.728 -5.921 1.00 1.00 H new ATOM 0 HA TYR A 11 4.026 1.364 -7.658 1.00 1.00 H new ATOM 0 HB2 TYR A 11 1.742 -0.661 -7.818 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.002 -0.514 -9.028 1.00 1.00 H new ATOM 0 HD1 TYR A 11 5.437 -0.831 -8.329 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.150 -1.776 -5.729 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.944 -2.213 -6.926 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.658 -3.153 -4.323 1.00 1.00 H new ATOM 0 HH TYR A 11 5.733 -3.924 -4.008 1.00 1.00 H new ATOM 206 N ILE A 12 1.525 3.006 -8.030 1.00 1.00 N ATOM 207 CA ILE A 12 0.749 3.922 -8.857 1.00 1.00 C ATOM 208 C ILE A 12 1.563 4.386 -10.060 1.00 1.00 C ATOM 209 O ILE A 12 2.777 4.571 -9.969 1.00 1.00 O ATOM 210 CB ILE A 12 0.318 5.137 -8.031 1.00 1.00 C ATOM 211 CG1 ILE A 12 1.550 5.782 -7.389 1.00 1.00 C ATOM 212 CG2 ILE A 12 -0.659 4.702 -6.936 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.147 7.086 -6.695 1.00 1.00 C ATOM 0 H ILE A 12 1.506 3.216 -7.032 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.134 3.393 -9.215 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.173 5.858 -8.684 1.00 1.00 H new ATOM 0 HG12 ILE A 12 1.996 5.098 -6.668 1.00 1.00 H new ATOM 0 HG13 ILE A 12 2.306 5.982 -8.149 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.962 5.571 -6.352 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.538 4.248 -7.392 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.174 3.977 -6.283 1.00 1.00 H new ATOM 0 HD11 ILE A 12 2.026 7.542 -6.239 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.721 7.771 -7.428 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.407 6.874 -5.923 1.00 1.00 H new ATOM 225 N LEU A 13 0.883 4.577 -11.188 1.00 1.00 N ATOM 226 CA LEU A 13 1.542 5.024 -12.415 1.00 1.00 C ATOM 227 C LEU A 13 0.575 5.853 -13.255 1.00 1.00 C ATOM 228 O LEU A 13 -0.161 5.265 -14.030 1.00 1.00 O ATOM 229 CB LEU A 13 2.024 3.808 -13.219 1.00 1.00 C ATOM 230 CG LEU A 13 2.733 4.256 -14.509 1.00 1.00 C ATOM 231 CD1 LEU A 13 3.995 5.066 -14.169 1.00 1.00 C ATOM 232 CD2 LEU A 13 3.122 3.014 -15.319 1.00 1.00 C ATOM 233 OXT LEU A 13 0.583 7.065 -13.108 1.00 1.00 O ATOM 0 H LEU A 13 -0.122 4.430 -11.279 1.00 1.00 H new ATOM 0 HA LEU A 13 2.401 5.642 -12.153 1.00 1.00 H new ATOM 0 HB2 LEU A 13 2.705 3.211 -12.612 1.00 1.00 H new ATOM 0 HB3 LEU A 13 1.176 3.170 -13.467 1.00 1.00 H new ATOM 0 HG LEU A 13 2.060 4.886 -15.091 1.00 1.00 H new ATOM 0 HD11 LEU A 13 4.487 5.377 -15.091 1.00 1.00 H new ATOM 0 HD12 LEU A 13 3.717 5.947 -13.591 1.00 1.00 H new ATOM 0 HD13 LEU A 13 4.677 4.449 -13.584 1.00 1.00 H new ATOM 0 HD21 LEU A 13 3.625 3.321 -16.236 1.00 1.00 H new ATOM 0 HD22 LEU A 13 3.792 2.390 -14.728 1.00 1.00 H new ATOM 0 HD23 LEU A 13 2.225 2.447 -15.570 1.00 1.00 H new TER 245 LEU A 13