USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -130:sc= 0.171 (180deg=0.0889) USER MOD Single : A 5 GLN : amide:sc= -0.247 X(o=-0.25,f=0) USER MOD Single : A 8 TYR OH : rot -80:sc= 1.17 USER MOD Single : A 11 MET CE :methyl -154:sc= -0.0845 (180deg=-0.756) USER MOD Single : A 12 MET CE :methyl 166:sc= 0 (180deg=-0.0667) USER MOD Single : A 15 ASN : amide:sc= 0.608 K(o=0.61,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.485 -4.342 -5.106 1.00 0.00 N ATOM 2 CA MET A 1 5.100 -5.024 -6.291 1.00 0.00 C ATOM 3 C MET A 1 4.453 -4.460 -7.531 1.00 0.00 C ATOM 4 O MET A 1 3.675 -3.515 -7.408 1.00 0.00 O ATOM 5 CB MET A 1 4.964 -6.576 -6.128 1.00 0.00 C ATOM 6 CG MET A 1 6.242 -7.223 -5.561 1.00 0.00 C ATOM 7 SD MET A 1 6.855 -6.494 -4.008 1.00 0.00 S ATOM 8 CE MET A 1 8.476 -5.983 -4.655 1.00 0.00 C ATOM 0 H1 MET A 1 5.237 -3.990 -4.480 1.00 0.00 H new ATOM 0 H2 MET A 1 3.901 -3.544 -5.429 1.00 0.00 H new ATOM 0 H3 MET A 1 3.890 -5.018 -4.586 1.00 0.00 H new ATOM 0 HA MET A 1 6.171 -4.837 -6.375 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.125 -6.797 -5.468 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.734 -7.021 -7.096 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.051 -8.283 -5.396 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.029 -7.154 -6.312 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.048 -5.499 -3.863 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.018 -6.859 -5.010 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.335 -5.284 -5.480 1.00 0.00 H new ATOM 20 N GLU A 2 4.777 -5.024 -8.717 1.00 0.00 N ATOM 21 CA GLU A 2 4.309 -4.675 -10.054 1.00 0.00 C ATOM 22 C GLU A 2 3.039 -5.429 -10.498 1.00 0.00 C ATOM 23 O GLU A 2 2.517 -6.287 -9.784 1.00 0.00 O ATOM 24 CB GLU A 2 5.480 -4.972 -11.052 1.00 0.00 C ATOM 25 CG GLU A 2 5.973 -6.458 -11.120 1.00 0.00 C ATOM 26 CD GLU A 2 7.063 -6.786 -10.105 1.00 0.00 C ATOM 27 OE1 GLU A 2 6.757 -6.738 -8.881 1.00 0.00 O ATOM 28 OE2 GLU A 2 8.205 -7.090 -10.527 1.00 0.00 O ATOM 0 H GLU A 2 5.433 -5.804 -8.752 1.00 0.00 H new ATOM 0 HA GLU A 2 4.028 -3.622 -10.044 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.164 -4.670 -12.050 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.328 -4.342 -10.782 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.124 -7.122 -10.956 1.00 0.00 H new ATOM 0 HG3 GLU A 2 6.348 -6.662 -12.123 1.00 0.00 H new ATOM 35 N GLU A 3 2.496 -5.125 -11.722 1.00 0.00 N ATOM 36 CA GLU A 3 1.308 -5.727 -12.318 1.00 0.00 C ATOM 37 C GLU A 3 1.687 -6.979 -13.119 1.00 0.00 C ATOM 38 O GLU A 3 2.061 -6.919 -14.289 1.00 0.00 O ATOM 39 CB GLU A 3 0.507 -4.691 -13.184 1.00 0.00 C ATOM 40 CG GLU A 3 1.253 -3.424 -13.696 1.00 0.00 C ATOM 41 CD GLU A 3 0.310 -2.473 -14.463 1.00 0.00 C ATOM 42 OE1 GLU A 3 -0.834 -2.881 -14.805 1.00 0.00 O ATOM 43 OE2 GLU A 3 0.730 -1.304 -14.688 1.00 0.00 O ATOM 0 H GLU A 3 2.913 -4.418 -12.328 1.00 0.00 H new ATOM 0 HA GLU A 3 0.641 -6.037 -11.513 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.112 -5.218 -14.053 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.349 -4.358 -12.597 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.693 -2.895 -12.851 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.074 -3.724 -14.347 1.00 0.00 H new ATOM 50 N LEU A 4 1.593 -8.156 -12.456 1.00 0.00 N ATOM 51 CA LEU A 4 1.898 -9.466 -12.977 1.00 0.00 C ATOM 52 C LEU A 4 1.086 -10.577 -12.284 1.00 0.00 C ATOM 53 O LEU A 4 0.840 -11.632 -12.864 1.00 0.00 O ATOM 54 CB LEU A 4 3.429 -9.734 -12.741 1.00 0.00 C ATOM 55 CG LEU A 4 4.191 -10.254 -13.966 1.00 0.00 C ATOM 56 CD1 LEU A 4 3.355 -11.199 -14.823 1.00 0.00 C ATOM 57 CD2 LEU A 4 4.727 -9.098 -14.802 1.00 0.00 C ATOM 0 H LEU A 4 1.281 -8.194 -11.486 1.00 0.00 H new ATOM 0 HA LEU A 4 1.639 -9.484 -14.036 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.897 -8.808 -12.406 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.536 -10.456 -11.932 1.00 0.00 H new ATOM 0 HG LEU A 4 5.033 -10.834 -13.588 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.945 -11.535 -15.675 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.054 -12.061 -14.227 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.467 -10.677 -15.180 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.264 -9.491 -15.665 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.897 -8.479 -15.142 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.405 -8.495 -14.197 1.00 0.00 H new ATOM 69 N GLN A 5 0.658 -10.382 -11.000 1.00 0.00 N ATOM 70 CA GLN A 5 -0.104 -11.271 -10.132 1.00 0.00 C ATOM 71 C GLN A 5 -1.559 -11.592 -10.517 1.00 0.00 C ATOM 72 O GLN A 5 -1.884 -12.751 -10.764 1.00 0.00 O ATOM 73 CB GLN A 5 -0.036 -10.656 -8.698 1.00 0.00 C ATOM 74 CG GLN A 5 1.377 -10.245 -8.174 1.00 0.00 C ATOM 75 CD GLN A 5 2.368 -11.405 -8.124 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.628 -12.033 -7.103 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.963 -11.720 -9.290 1.00 0.00 N ATOM 0 H GLN A 5 0.870 -9.507 -10.521 1.00 0.00 H new ATOM 0 HA GLN A 5 0.364 -12.252 -10.221 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.676 -9.774 -8.676 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.461 -11.376 -7.999 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.780 -9.461 -8.815 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.276 -9.820 -7.175 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.741 -11.193 -10.135 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.636 -12.486 -9.329 1.00 0.00 H new ATOM 86 N ASP A 6 -2.456 -10.573 -10.575 1.00 0.00 N ATOM 87 CA ASP A 6 -3.878 -10.732 -10.931 1.00 0.00 C ATOM 88 C ASP A 6 -4.158 -9.839 -12.145 1.00 0.00 C ATOM 89 O ASP A 6 -5.076 -10.066 -12.932 1.00 0.00 O ATOM 90 CB ASP A 6 -4.825 -10.432 -9.708 1.00 0.00 C ATOM 91 CG ASP A 6 -5.931 -11.482 -9.540 1.00 0.00 C ATOM 92 OD1 ASP A 6 -5.589 -12.693 -9.520 1.00 0.00 O ATOM 93 OD2 ASP A 6 -7.120 -11.089 -9.390 1.00 0.00 O ATOM 0 H ASP A 6 -2.201 -9.607 -10.372 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.090 -11.768 -11.196 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.230 -10.389 -8.796 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.280 -9.450 -9.839 1.00 0.00 H new ATOM 98 N ASP A 7 -3.320 -8.787 -12.287 1.00 0.00 N ATOM 99 CA ASP A 7 -3.212 -7.723 -13.248 1.00 0.00 C ATOM 100 C ASP A 7 -2.056 -8.062 -14.203 1.00 0.00 C ATOM 101 O ASP A 7 -1.290 -8.979 -13.918 1.00 0.00 O ATOM 102 CB ASP A 7 -2.910 -6.412 -12.429 1.00 0.00 C ATOM 103 CG ASP A 7 -1.967 -6.557 -11.198 1.00 0.00 C ATOM 104 OD1 ASP A 7 -1.556 -7.684 -10.766 1.00 0.00 O ATOM 105 OD2 ASP A 7 -1.639 -5.460 -10.673 1.00 0.00 O ATOM 0 H ASP A 7 -2.584 -8.672 -11.591 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.118 -7.589 -13.839 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.473 -5.680 -13.108 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.859 -6.000 -12.084 1.00 0.00 H new ATOM 110 N TYR A 8 -1.888 -7.343 -15.346 1.00 0.00 N ATOM 111 CA TYR A 8 -0.812 -7.602 -16.295 1.00 0.00 C ATOM 112 C TYR A 8 -0.864 -6.525 -17.410 1.00 0.00 C ATOM 113 O TYR A 8 -1.810 -5.747 -17.509 1.00 0.00 O ATOM 114 CB TYR A 8 -0.755 -9.111 -16.869 1.00 0.00 C ATOM 115 CG TYR A 8 0.493 -9.251 -17.695 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.702 -8.954 -17.117 1.00 0.00 C ATOM 117 CD2 TYR A 8 0.470 -9.542 -19.038 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.856 -8.928 -17.825 1.00 0.00 C ATOM 119 CE2 TYR A 8 1.635 -9.512 -19.752 1.00 0.00 C ATOM 120 CZ TYR A 8 2.831 -9.206 -19.154 1.00 0.00 C ATOM 121 OH TYR A 8 4.040 -9.156 -19.865 1.00 0.00 O ATOM 0 H TYR A 8 -2.501 -6.575 -15.619 1.00 0.00 H new ATOM 0 HA TYR A 8 0.130 -7.523 -15.753 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.751 -9.830 -16.050 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.637 -9.322 -17.474 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.734 -8.733 -16.060 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.461 -9.792 -19.525 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.789 -8.688 -17.337 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.614 -9.734 -20.809 1.00 0.00 H new ATOM 0 HH TYR A 8 4.256 -8.224 -20.078 1.00 0.00 H new ATOM 131 N GLU A 9 0.205 -6.531 -18.266 1.00 0.00 N ATOM 132 CA GLU A 9 0.560 -5.739 -19.429 1.00 0.00 C ATOM 133 C GLU A 9 0.074 -6.531 -20.652 1.00 0.00 C ATOM 134 O GLU A 9 -0.964 -7.195 -20.629 1.00 0.00 O ATOM 135 CB GLU A 9 2.118 -5.479 -19.571 1.00 0.00 C ATOM 136 CG GLU A 9 2.984 -5.430 -18.282 1.00 0.00 C ATOM 137 CD GLU A 9 4.428 -5.939 -18.504 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.696 -6.802 -19.399 1.00 0.00 O ATOM 139 OE2 GLU A 9 5.283 -5.483 -17.704 1.00 0.00 O ATOM 0 H GLU A 9 0.941 -7.217 -18.101 1.00 0.00 H new ATOM 0 HA GLU A 9 0.098 -4.756 -19.337 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.526 -6.258 -20.215 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.249 -4.532 -20.094 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.019 -4.405 -17.913 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.508 -6.031 -17.508 1.00 0.00 H new ATOM 146 N ASP A 10 0.826 -6.485 -21.775 1.00 0.00 N ATOM 147 CA ASP A 10 0.494 -7.184 -23.001 1.00 0.00 C ATOM 148 C ASP A 10 1.763 -7.674 -23.719 1.00 0.00 C ATOM 149 O ASP A 10 1.820 -7.773 -24.941 1.00 0.00 O ATOM 150 CB ASP A 10 -0.387 -6.270 -23.928 1.00 0.00 C ATOM 151 CG ASP A 10 0.028 -4.794 -23.842 1.00 0.00 C ATOM 152 OD1 ASP A 10 1.256 -4.502 -23.815 1.00 0.00 O ATOM 153 OD2 ASP A 10 -0.889 -3.937 -23.766 1.00 0.00 O ATOM 0 H ASP A 10 1.691 -5.948 -21.838 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.092 -8.068 -22.751 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.302 -6.611 -24.960 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.435 -6.369 -23.645 1.00 0.00 H new ATOM 158 N MET A 11 2.850 -8.015 -22.966 1.00 0.00 N ATOM 159 CA MET A 11 4.129 -8.501 -23.510 1.00 0.00 C ATOM 160 C MET A 11 4.184 -10.006 -23.781 1.00 0.00 C ATOM 161 O MET A 11 5.170 -10.542 -24.285 1.00 0.00 O ATOM 162 CB MET A 11 5.321 -8.036 -22.618 1.00 0.00 C ATOM 163 CG MET A 11 6.515 -7.477 -23.421 1.00 0.00 C ATOM 164 SD MET A 11 7.557 -6.300 -22.500 1.00 0.00 S ATOM 165 CE MET A 11 6.342 -4.952 -22.428 1.00 0.00 C ATOM 0 H MET A 11 2.849 -7.954 -21.948 1.00 0.00 H new ATOM 0 HA MET A 11 4.217 -8.043 -24.495 1.00 0.00 H new ATOM 0 HB2 MET A 11 4.969 -7.270 -21.927 1.00 0.00 H new ATOM 0 HB3 MET A 11 5.662 -8.877 -22.015 1.00 0.00 H new ATOM 0 HG2 MET A 11 7.135 -8.309 -23.753 1.00 0.00 H new ATOM 0 HG3 MET A 11 6.136 -6.984 -24.316 1.00 0.00 H new ATOM 0 HE1 MET A 11 6.862 -3.998 -22.336 1.00 0.00 H new ATOM 0 HE2 MET A 11 5.743 -4.953 -23.339 1.00 0.00 H new ATOM 0 HE3 MET A 11 5.691 -5.095 -21.566 1.00 0.00 H new ATOM 175 N MET A 12 3.084 -10.718 -23.445 1.00 0.00 N ATOM 176 CA MET A 12 2.896 -12.148 -23.614 1.00 0.00 C ATOM 177 C MET A 12 1.466 -12.339 -24.093 1.00 0.00 C ATOM 178 O MET A 12 0.711 -13.174 -23.601 1.00 0.00 O ATOM 179 CB MET A 12 3.233 -12.968 -22.331 1.00 0.00 C ATOM 180 CG MET A 12 2.620 -12.439 -21.018 1.00 0.00 C ATOM 181 SD MET A 12 2.064 -13.725 -19.851 1.00 0.00 S ATOM 182 CE MET A 12 0.287 -13.335 -19.913 1.00 0.00 C ATOM 0 H MET A 12 2.268 -10.271 -23.027 1.00 0.00 H new ATOM 0 HA MET A 12 3.598 -12.541 -24.350 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.897 -13.994 -22.480 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.317 -13.001 -22.217 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.357 -11.811 -20.518 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.771 -11.801 -21.263 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.281 -14.152 -19.467 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.097 -12.416 -19.359 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.021 -13.204 -20.950 1.00 0.00 H new ATOM 192 N GLU A 13 1.076 -11.517 -25.104 1.00 0.00 N ATOM 193 CA GLU A 13 -0.222 -11.449 -25.774 1.00 0.00 C ATOM 194 C GLU A 13 -0.520 -12.620 -26.717 1.00 0.00 C ATOM 195 O GLU A 13 0.229 -12.920 -27.648 1.00 0.00 O ATOM 196 CB GLU A 13 -0.292 -10.098 -26.548 1.00 0.00 C ATOM 197 CG GLU A 13 -1.708 -9.614 -26.943 1.00 0.00 C ATOM 198 CD GLU A 13 -1.634 -8.243 -27.616 1.00 0.00 C ATOM 199 OE1 GLU A 13 -1.187 -8.205 -28.792 1.00 0.00 O ATOM 200 OE2 GLU A 13 -2.032 -7.231 -26.981 1.00 0.00 O ATOM 0 H GLU A 13 1.726 -10.834 -25.493 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.988 -11.516 -25.002 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.176 -9.327 -25.936 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.305 -10.191 -27.455 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.170 -10.334 -27.619 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.340 -9.558 -26.057 1.00 0.00 H new ATOM 207 N GLU A 14 -1.656 -13.322 -26.470 1.00 0.00 N ATOM 208 CA GLU A 14 -2.178 -14.465 -27.182 1.00 0.00 C ATOM 209 C GLU A 14 -2.779 -14.186 -28.565 1.00 0.00 C ATOM 210 O GLU A 14 -3.452 -13.186 -28.810 1.00 0.00 O ATOM 211 CB GLU A 14 -3.239 -15.106 -26.250 1.00 0.00 C ATOM 212 CG GLU A 14 -4.355 -14.141 -25.748 1.00 0.00 C ATOM 213 CD GLU A 14 -4.034 -13.589 -24.370 1.00 0.00 C ATOM 214 OE1 GLU A 14 -3.140 -12.697 -24.310 1.00 0.00 O ATOM 215 OE2 GLU A 14 -4.662 -14.066 -23.390 1.00 0.00 O ATOM 0 H GLU A 14 -2.266 -13.061 -25.695 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.339 -15.123 -27.408 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.709 -15.935 -26.779 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.730 -15.528 -25.384 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.470 -13.318 -26.453 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.308 -14.670 -25.717 1.00 0.00 H new ATOM 222 N ASN A 15 -2.546 -15.101 -29.539 1.00 0.00 N ATOM 223 CA ASN A 15 -3.041 -14.992 -30.908 1.00 0.00 C ATOM 224 C ASN A 15 -4.591 -15.227 -31.104 1.00 0.00 C ATOM 225 O ASN A 15 -5.025 -15.859 -32.063 1.00 0.00 O ATOM 226 CB ASN A 15 -2.245 -15.989 -31.810 1.00 0.00 C ATOM 227 CG ASN A 15 -1.989 -15.427 -33.199 1.00 0.00 C ATOM 228 OD1 ASN A 15 -0.862 -15.307 -33.660 1.00 0.00 O ATOM 229 ND2 ASN A 15 -3.064 -15.076 -33.925 1.00 0.00 N ATOM 0 H ASN A 15 -1.997 -15.946 -29.378 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.881 -13.952 -31.193 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.293 -16.226 -31.335 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.800 -16.923 -31.894 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.944 -14.706 -34.868 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.000 -15.179 -33.533 1.00 0.00 H new HETATM 236 N NH2 A 16 -5.472 -14.675 -30.243 1.00 0.00 N TER 239 NH2 A 16