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+ -156:sc= -1.39 (180deg=-2.44!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.92 K(o=-0.92,f=-3.1!) USER MOD Single : A 6 LYS NZ :NH3+ 140:sc= -1.23 (180deg=-3.56!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.704 -9.864 9.889 1.00 1.00 N ATOM 2 CA GLU A 1 -2.674 -10.270 8.890 1.00 1.00 C ATOM 3 C GLU A 1 -2.716 -9.289 7.729 1.00 1.00 C ATOM 4 O GLU A 1 -1.687 -8.935 7.155 1.00 1.00 O ATOM 5 CB GLU A 1 -2.966 -11.694 8.375 1.00 1.00 C ATOM 6 CG GLU A 1 -3.695 -12.498 9.448 1.00 1.00 C ATOM 7 CD GLU A 1 -2.832 -12.605 10.701 1.00 1.00 C ATOM 8 OE1 GLU A 1 -1.647 -12.335 10.604 1.00 1.00 O ATOM 9 OE2 GLU A 1 -3.372 -12.948 11.740 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.442 -10.231 10.826 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.761 -8.826 9.927 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.628 -10.252 9.612 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.688 -10.264 9.354 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.572 -11.645 7.471 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.034 -12.191 8.107 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.644 -12.019 9.690 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -3.928 -13.494 9.071 1.00 1.00 H new ATOM 18 N LEU A 2 -3.924 -8.878 7.382 1.00 1.00 N ATOM 19 CA LEU A 2 -4.117 -7.960 6.277 1.00 1.00 C ATOM 20 C LEU A 2 -3.684 -6.549 6.664 1.00 1.00 C ATOM 21 O LEU A 2 -3.762 -6.165 7.830 1.00 1.00 O ATOM 22 CB LEU A 2 -5.591 -7.948 5.873 1.00 1.00 C ATOM 23 CG LEU A 2 -6.021 -9.354 5.433 1.00 1.00 C ATOM 24 CD1 LEU A 2 -7.545 -9.383 5.281 1.00 1.00 C ATOM 25 CD2 LEU A 2 -5.363 -9.725 4.090 1.00 1.00 C ATOM 0 H LEU A 2 -4.783 -9.166 7.850 1.00 1.00 H new ATOM 0 HA LEU A 2 -3.506 -8.294 5.438 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.204 -7.616 6.711 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -5.749 -7.239 5.061 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.705 -10.076 6.186 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -7.861 -10.378 4.968 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -8.011 -9.138 6.236 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.850 -8.653 4.531 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.679 -10.725 3.794 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -5.665 -9.008 3.327 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -4.279 -9.705 4.198 1.00 1.00 H new ATOM 37 N TYR A 3 -3.234 -5.781 5.678 1.00 1.00 N ATOM 38 CA TYR A 3 -2.800 -4.411 5.934 1.00 1.00 C ATOM 39 C TYR A 3 -4.008 -3.503 6.138 1.00 1.00 C ATOM 40 O TYR A 3 -4.983 -3.576 5.391 1.00 1.00 O ATOM 41 CB TYR A 3 -1.980 -3.895 4.750 1.00 1.00 C ATOM 42 CG TYR A 3 -0.685 -4.664 4.645 1.00 1.00 C ATOM 43 CD1 TYR A 3 -0.661 -5.912 4.008 1.00 1.00 C ATOM 44 CD2 TYR A 3 0.492 -4.128 5.174 1.00 1.00 C ATOM 45 CE1 TYR A 3 0.543 -6.621 3.901 1.00 1.00 C ATOM 46 CE2 TYR A 3 1.695 -4.836 5.070 1.00 1.00 C ATOM 47 CZ TYR A 3 1.720 -6.082 4.433 1.00 1.00 C ATOM 48 OH TYR A 3 2.907 -6.778 4.326 1.00 1.00 O ATOM 0 H TYR A 3 -3.160 -6.078 4.705 1.00 1.00 H new ATOM 0 HA TYR A 3 -2.188 -4.405 6.836 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -2.551 -4.001 3.828 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -1.772 -2.832 4.876 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -1.570 -6.327 3.600 1.00 1.00 H new ATOM 0 HD2 TYR A 3 0.473 -3.166 5.664 1.00 1.00 H new ATOM 0 HE1 TYR A 3 0.563 -7.582 3.409 1.00 1.00 H new ATOM 0 HE2 TYR A 3 2.603 -4.421 5.481 1.00 1.00 H new ATOM 0 HH TYR A 3 3.627 -6.263 4.746 1.00 1.00 H new ATOM 58 N GLU A 4 -3.936 -2.645 7.152 1.00 1.00 N ATOM 59 CA GLU A 4 -5.031 -1.725 7.439 1.00 1.00 C ATOM 60 C GLU A 4 -4.992 -0.538 6.483 1.00 1.00 C ATOM 61 O GLU A 4 -5.987 0.163 6.305 1.00 1.00 O ATOM 62 CB GLU A 4 -4.928 -1.223 8.881 1.00 1.00 C ATOM 63 CG GLU A 4 -5.097 -2.397 9.849 1.00 1.00 C ATOM 64 CD GLU A 4 -6.513 -2.957 9.755 1.00 1.00 C ATOM 65 OE1 GLU A 4 -7.382 -2.238 9.292 1.00 1.00 O ATOM 66 OE2 GLU A 4 -6.708 -4.092 10.154 1.00 1.00 O ATOM 0 H GLU A 4 -3.138 -2.568 7.783 1.00 1.00 H new ATOM 0 HA GLU A 4 -5.973 -2.257 7.307 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -3.963 -0.743 9.041 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -5.693 -0.470 9.070 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -4.373 -3.178 9.615 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -4.895 -2.069 10.869 1.00 1.00 H new ATOM 73 N ASN A 5 -3.832 -0.322 5.867 1.00 1.00 N ATOM 74 CA ASN A 5 -3.663 0.783 4.926 1.00 1.00 C ATOM 75 C ASN A 5 -2.558 0.468 3.925 1.00 1.00 C ATOM 76 O ASN A 5 -1.809 -0.494 4.094 1.00 1.00 O ATOM 77 CB ASN A 5 -3.316 2.066 5.686 1.00 1.00 C ATOM 78 CG ASN A 5 -3.439 3.271 4.760 1.00 1.00 C ATOM 79 OD1 ASN A 5 -4.333 3.316 3.915 1.00 1.00 O ATOM 80 ND2 ASN A 5 -2.588 4.254 4.867 1.00 1.00 N ATOM 0 H ASN A 5 -2.999 -0.894 6.001 1.00 1.00 H new ATOM 0 HA ASN A 5 -4.599 0.923 4.385 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -3.983 2.184 6.540 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -2.302 2.002 6.080 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -2.662 5.062 4.250 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -1.848 4.214 5.568 1.00 1.00 H new ATOM 87 N LYS A 6 -2.459 1.287 2.881 1.00 1.00 N ATOM 88 CA LYS A 6 -1.437 1.083 1.860 1.00 1.00 C ATOM 89 C LYS A 6 -0.073 0.871 2.513 1.00 1.00 C ATOM 90 O LYS A 6 0.174 1.380 3.607 1.00 1.00 O ATOM 91 CB LYS A 6 -1.358 2.314 0.952 1.00 1.00 C ATOM 92 CG LYS A 6 -2.583 2.355 0.032 1.00 1.00 C ATOM 93 CD LYS A 6 -2.610 3.675 -0.764 1.00 1.00 C ATOM 94 CE LYS A 6 -3.186 4.822 0.084 1.00 1.00 C ATOM 95 NZ LYS A 6 -2.134 5.356 0.993 1.00 1.00 N ATOM 0 H LYS A 6 -3.067 2.090 2.721 1.00 1.00 H new ATOM 0 HA LYS A 6 -1.704 0.203 1.275 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.313 3.221 1.555 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.445 2.282 0.357 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.559 1.509 -0.655 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -3.494 2.260 0.623 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.600 3.929 -1.087 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.210 3.548 -1.665 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.556 5.616 -0.565 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.035 4.465 0.666 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -2.207 6.393 1.037 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -2.264 4.959 1.945 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -1.196 5.090 0.632 1.00 1.00 H new ATOM 109 N PRO A 7 0.832 0.172 1.867 1.00 1.00 N ATOM 110 CA PRO A 7 2.194 -0.044 2.413 1.00 1.00 C ATOM 111 C PRO A 7 3.072 1.136 2.034 1.00 1.00 C ATOM 112 O PRO A 7 2.884 2.243 2.539 1.00 1.00 O ATOM 113 CB PRO A 7 2.633 -1.320 1.707 1.00 1.00 C ATOM 114 CG PRO A 7 2.045 -1.177 0.344 1.00 1.00 C ATOM 115 CD PRO A 7 0.683 -0.491 0.552 1.00 1.00 C ATOM 0 HA PRO A 7 2.246 -0.129 3.498 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.719 -1.406 1.670 1.00 1.00 H new ATOM 0 HB3 PRO A 7 2.260 -2.209 2.215 1.00 1.00 H new ATOM 0 HG2 PRO A 7 2.690 -0.580 -0.301 1.00 1.00 H new ATOM 0 HG3 PRO A 7 1.926 -2.149 -0.136 1.00 1.00 H new ATOM 0 HD2 PRO A 7 0.470 0.228 -0.239 1.00 1.00 H new ATOM 0 HD3 PRO A 7 -0.134 -1.212 0.556 1.00 1.00 H new ATOM 123 N ARG A 8 3.989 0.921 1.097 1.00 1.00 N ATOM 124 CA ARG A 8 4.828 1.995 0.613 1.00 1.00 C ATOM 125 C ARG A 8 4.060 2.710 -0.480 1.00 1.00 C ATOM 126 O ARG A 8 3.005 2.235 -0.900 1.00 1.00 O ATOM 127 CB ARG A 8 6.157 1.425 0.095 1.00 1.00 C ATOM 128 CG ARG A 8 7.100 2.554 -0.334 1.00 1.00 C ATOM 129 CD ARG A 8 8.495 1.979 -0.587 1.00 1.00 C ATOM 130 NE ARG A 8 9.072 1.511 0.668 1.00 1.00 N ATOM 131 CZ ARG A 8 10.180 0.777 0.688 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.782 0.467 -0.427 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.667 0.372 1.827 1.00 1.00 N ATOM 0 H ARG A 8 4.165 0.015 0.663 1.00 1.00 H new ATOM 0 HA ARG A 8 5.072 2.700 1.408 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.629 0.826 0.873 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.969 0.761 -0.749 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.723 3.035 -1.237 1.00 1.00 H new ATOM 0 HG3 ARG A 8 7.145 3.320 0.440 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.435 1.156 -1.299 1.00 1.00 H new ATOM 0 HD3 ARG A 8 9.137 2.740 -1.031 1.00 1.00 H new ATOM 0 HE ARG A 8 8.616 1.752 1.548 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.403 0.788 -1.318 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.632 -0.096 -0.408 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.198 0.618 2.699 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.517 -0.191 1.847 1.00 1.00 H new ATOM 147 N ARG A 9 4.565 3.826 -0.969 1.00 1.00 N ATOM 148 CA ARG A 9 3.855 4.503 -2.034 1.00 1.00 C ATOM 149 C ARG A 9 3.784 3.528 -3.213 1.00 1.00 C ATOM 150 O ARG A 9 4.824 3.119 -3.729 1.00 1.00 O ATOM 151 CB ARG A 9 4.598 5.778 -2.448 1.00 1.00 C ATOM 152 CG ARG A 9 4.692 6.738 -1.253 1.00 1.00 C ATOM 153 CD ARG A 9 3.326 7.378 -0.964 1.00 1.00 C ATOM 154 NE ARG A 9 3.500 8.590 -0.174 1.00 1.00 N ATOM 155 CZ ARG A 9 3.788 8.529 1.122 1.00 1.00 C ATOM 156 NH1 ARG A 9 3.925 7.368 1.702 1.00 1.00 N ATOM 157 NH2 ARG A 9 3.936 9.625 1.813 1.00 1.00 N ATOM 0 H ARG A 9 5.430 4.269 -0.660 1.00 1.00 H new ATOM 0 HA ARG A 9 2.857 4.796 -1.707 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.597 5.528 -2.804 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.077 6.261 -3.274 1.00 1.00 H new ATOM 0 HG2 ARG A 9 5.040 6.198 -0.372 1.00 1.00 H new ATOM 0 HG3 ARG A 9 5.427 7.515 -1.461 1.00 1.00 H new ATOM 0 HD2 ARG A 9 2.820 7.614 -1.900 1.00 1.00 H new ATOM 0 HD3 ARG A 9 2.691 6.673 -0.428 1.00 1.00 H new ATOM 0 HE ARG A 9 3.399 9.500 -0.623 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.811 6.511 1.161 1.00 1.00 H new ATOM 0 HH12 ARG A 9 4.146 7.318 2.696 1.00 1.00 H new ATOM 0 HH21 ARG A 9 3.831 10.532 1.359 1.00 1.00 H new ATOM 0 HH22 ARG A 9 4.157 9.575 2.808 1.00 1.00 H new ATOM 171 N PRO A 10 2.611 3.092 -3.624 1.00 1.00 N ATOM 172 CA PRO A 10 2.500 2.093 -4.718 1.00 1.00 C ATOM 173 C PRO A 10 2.850 2.691 -6.080 1.00 1.00 C ATOM 174 O PRO A 10 2.819 3.910 -6.259 1.00 1.00 O ATOM 175 CB PRO A 10 1.038 1.631 -4.646 1.00 1.00 C ATOM 176 CG PRO A 10 0.298 2.797 -4.076 1.00 1.00 C ATOM 177 CD PRO A 10 1.278 3.498 -3.128 1.00 1.00 C ATOM 0 HA PRO A 10 3.202 1.267 -4.601 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.658 1.365 -5.632 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.932 0.748 -4.015 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.032 3.473 -4.865 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.594 2.470 -3.542 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.155 4.581 -3.156 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.125 3.187 -2.095 1.00 1.00 H new ATOM 185 N TYR A 11 3.188 1.828 -7.032 1.00 1.00 N ATOM 186 CA TYR A 11 3.551 2.284 -8.369 1.00 1.00 C ATOM 187 C TYR A 11 2.393 3.038 -9.012 1.00 1.00 C ATOM 188 O TYR A 11 1.270 2.538 -9.080 1.00 1.00 O ATOM 189 CB TYR A 11 3.921 1.080 -9.237 1.00 1.00 C ATOM 190 CG TYR A 11 4.554 1.552 -10.525 1.00 1.00 C ATOM 191 CD1 TYR A 11 5.888 1.973 -10.537 1.00 1.00 C ATOM 192 CD2 TYR A 11 3.808 1.561 -11.710 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.478 2.404 -11.732 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.395 1.993 -12.905 1.00 1.00 C ATOM 195 CZ TYR A 11 5.730 2.414 -12.916 1.00 1.00 C ATOM 196 OH TYR A 11 6.310 2.838 -14.094 1.00 1.00 O ATOM 0 H TYR A 11 3.218 0.816 -6.905 1.00 1.00 H new ATOM 0 HA TYR A 11 4.404 2.957 -8.288 1.00 1.00 H new ATOM 0 HB2 TYR A 11 4.611 0.431 -8.699 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.031 0.489 -9.454 1.00 1.00 H new ATOM 0 HD1 TYR A 11 6.464 1.966 -9.623 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.779 1.234 -11.702 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.508 2.728 -11.740 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.818 2.002 -13.818 1.00 1.00 H new ATOM 0 HH TYR A 11 5.654 2.781 -14.820 1.00 1.00 H new ATOM 206 N ILE A 12 2.678 4.250 -9.486 1.00 1.00 N ATOM 207 CA ILE A 12 1.664 5.085 -10.129 1.00 1.00 C ATOM 208 C ILE A 12 2.257 5.827 -11.323 1.00 1.00 C ATOM 209 O ILE A 12 3.366 6.358 -11.248 1.00 1.00 O ATOM 210 CB ILE A 12 1.111 6.100 -9.127 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.016 6.900 -9.787 1.00 1.00 C ATOM 212 CG2 ILE A 12 2.226 7.052 -8.694 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.770 7.698 -8.723 1.00 1.00 C ATOM 0 H ILE A 12 3.603 4.676 -9.437 1.00 1.00 H new ATOM 0 HA ILE A 12 0.859 4.438 -10.478 1.00 1.00 H new ATOM 0 HB ILE A 12 0.724 5.576 -8.253 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.395 7.574 -10.538 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.700 6.226 -10.303 1.00 1.00 H new ATOM 0 HG21 ILE A 12 1.831 7.775 -7.980 1.00 1.00 H new ATOM 0 HG22 ILE A 12 3.030 6.483 -8.227 1.00 1.00 H new ATOM 0 HG23 ILE A 12 2.614 7.578 -9.566 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.571 8.267 -9.195 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.194 7.014 -7.988 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.083 8.383 -8.227 1.00 1.00 H new ATOM 225 N LEU A 13 1.509 5.863 -12.422 1.00 1.00 N ATOM 226 CA LEU A 13 1.965 6.547 -13.628 1.00 1.00 C ATOM 227 C LEU A 13 0.782 6.933 -14.507 1.00 1.00 C ATOM 228 O LEU A 13 -0.331 6.570 -14.161 1.00 1.00 O ATOM 229 CB LEU A 13 2.963 5.664 -14.405 1.00 1.00 C ATOM 230 CG LEU A 13 2.273 4.449 -15.079 1.00 1.00 C ATOM 231 CD1 LEU A 13 1.326 3.757 -14.092 1.00 1.00 C ATOM 232 CD2 LEU A 13 1.496 4.868 -16.353 1.00 1.00 C ATOM 233 OXT LEU A 13 1.002 7.594 -15.509 1.00 1.00 O ATOM 0 H LEU A 13 0.589 5.429 -12.503 1.00 1.00 H new ATOM 0 HA LEU A 13 2.478 7.462 -13.333 1.00 1.00 H new ATOM 0 HB2 LEU A 13 3.460 6.265 -15.166 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.736 5.308 -13.724 1.00 1.00 H new ATOM 0 HG LEU A 13 3.055 3.751 -15.376 1.00 1.00 H new ATOM 0 HD11 LEU A 13 0.850 2.907 -14.580 1.00 1.00 H new ATOM 0 HD12 LEU A 13 1.892 3.409 -13.228 1.00 1.00 H new ATOM 0 HD13 LEU A 13 0.562 4.462 -13.765 1.00 1.00 H new ATOM 0 HD21 LEU A 13 1.026 3.991 -16.798 1.00 1.00 H new ATOM 0 HD22 LEU A 13 0.729 5.596 -16.088 1.00 1.00 H new ATOM 0 HD23 LEU A 13 2.186 5.313 -17.070 1.00 1.00 H new TER 245 LEU A 13