USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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+ 166:sc= 1.31! (180deg=1.12!) USER MOD Single : A 5 GLN : amide:sc= 1.23 K(o=1.2,f=-0.065) USER MOD Single : A 8 TYR OH : rot 169:sc= 1.27 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -167:sc= -3.28! (180deg=-3.47!) USER MOD Single : A 15 ASN : amide:sc= 1.15 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.357 1.424 8.509 1.00 0.00 N ATOM 2 CA MET A 1 6.488 0.567 7.287 1.00 0.00 C ATOM 3 C MET A 1 5.317 0.701 6.296 1.00 0.00 C ATOM 4 O MET A 1 5.424 0.403 5.108 1.00 0.00 O ATOM 5 CB MET A 1 6.772 -0.901 7.720 1.00 0.00 C ATOM 6 CG MET A 1 7.173 -1.846 6.566 1.00 0.00 C ATOM 7 SD MET A 1 7.865 -3.424 7.135 1.00 0.00 S ATOM 8 CE MET A 1 8.139 -4.055 5.455 1.00 0.00 C ATOM 0 H1 MET A 1 7.042 1.113 9.227 1.00 0.00 H new ATOM 0 H2 MET A 1 6.544 2.416 8.259 1.00 0.00 H new ATOM 0 H3 MET A 1 5.393 1.339 8.891 1.00 0.00 H new ATOM 0 HA MET A 1 7.339 0.930 6.711 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.569 -0.899 8.464 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.883 -1.301 8.207 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.298 -2.044 5.947 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.905 -1.344 5.933 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.576 -5.052 5.508 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.188 -4.103 4.925 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.818 -3.389 4.922 1.00 0.00 H new ATOM 20 N GLU A 2 4.149 1.176 6.784 1.00 0.00 N ATOM 21 CA GLU A 2 2.887 1.420 6.110 1.00 0.00 C ATOM 22 C GLU A 2 2.732 2.855 5.559 1.00 0.00 C ATOM 23 O GLU A 2 1.697 3.226 5.013 1.00 0.00 O ATOM 24 CB GLU A 2 1.725 1.136 7.116 1.00 0.00 C ATOM 25 CG GLU A 2 2.076 0.144 8.263 1.00 0.00 C ATOM 26 CD GLU A 2 2.733 0.829 9.460 1.00 0.00 C ATOM 27 OE1 GLU A 2 3.981 0.988 9.455 1.00 0.00 O ATOM 28 OE2 GLU A 2 2.000 1.251 10.377 1.00 0.00 O ATOM 0 H GLU A 2 4.078 1.420 7.772 1.00 0.00 H new ATOM 0 HA GLU A 2 2.857 0.755 5.247 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.408 2.081 7.557 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.873 0.741 6.562 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.167 -0.359 8.592 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.745 -0.626 7.879 1.00 0.00 H new ATOM 35 N GLU A 3 3.766 3.710 5.723 1.00 0.00 N ATOM 36 CA GLU A 3 3.844 5.115 5.336 1.00 0.00 C ATOM 37 C GLU A 3 4.552 5.444 4.020 1.00 0.00 C ATOM 38 O GLU A 3 4.496 6.571 3.524 1.00 0.00 O ATOM 39 CB GLU A 3 4.431 5.937 6.533 1.00 0.00 C ATOM 40 CG GLU A 3 5.941 5.761 6.908 1.00 0.00 C ATOM 41 CD GLU A 3 6.353 4.372 7.353 1.00 0.00 C ATOM 42 OE1 GLU A 3 6.374 3.452 6.504 1.00 0.00 O ATOM 43 OE2 GLU A 3 6.651 4.127 8.546 1.00 0.00 O ATOM 0 H GLU A 3 4.631 3.399 6.166 1.00 0.00 H new ATOM 0 HA GLU A 3 2.817 5.407 5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.266 6.993 6.319 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.842 5.696 7.418 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.545 6.039 6.044 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.182 6.464 7.705 1.00 0.00 H new ATOM 50 N LEU A 4 5.253 4.470 3.397 1.00 0.00 N ATOM 51 CA LEU A 4 6.007 4.585 2.138 1.00 0.00 C ATOM 52 C LEU A 4 5.195 4.677 0.833 1.00 0.00 C ATOM 53 O LEU A 4 5.222 3.824 -0.049 1.00 0.00 O ATOM 54 CB LEU A 4 7.121 3.498 2.083 1.00 0.00 C ATOM 55 CG LEU A 4 8.481 3.989 2.627 1.00 0.00 C ATOM 56 CD1 LEU A 4 9.150 4.975 1.663 1.00 0.00 C ATOM 57 CD2 LEU A 4 8.357 4.634 4.008 1.00 0.00 C ATOM 0 H LEU A 4 5.308 3.529 3.786 1.00 0.00 H new ATOM 0 HA LEU A 4 6.456 5.577 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.800 2.629 2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.247 3.169 1.052 1.00 0.00 H new ATOM 0 HG LEU A 4 9.105 3.100 2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.104 5.299 2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.319 4.487 0.703 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.503 5.841 1.521 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.340 4.962 4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.688 5.493 3.950 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.955 3.908 4.714 1.00 0.00 H new ATOM 69 N GLN A 5 4.455 5.790 0.718 1.00 0.00 N ATOM 70 CA GLN A 5 3.605 6.162 -0.405 1.00 0.00 C ATOM 71 C GLN A 5 3.444 7.684 -0.445 1.00 0.00 C ATOM 72 O GLN A 5 3.903 8.340 -1.378 1.00 0.00 O ATOM 73 CB GLN A 5 2.250 5.385 -0.448 1.00 0.00 C ATOM 74 CG GLN A 5 1.518 5.188 0.904 1.00 0.00 C ATOM 75 CD GLN A 5 0.096 4.675 0.668 1.00 0.00 C ATOM 76 OE1 GLN A 5 -0.123 3.532 0.262 1.00 0.00 O ATOM 77 NE2 GLN A 5 -0.906 5.542 0.900 1.00 0.00 N ATOM 0 H GLN A 5 4.439 6.493 1.457 1.00 0.00 H new ATOM 0 HA GLN A 5 4.103 5.853 -1.324 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.577 5.911 -1.126 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.435 4.402 -0.881 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.069 4.481 1.524 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.486 6.132 1.449 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.699 6.483 1.236 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.873 5.259 0.740 1.00 0.00 H new ATOM 86 N ASP A 6 2.781 8.279 0.573 1.00 0.00 N ATOM 87 CA ASP A 6 2.501 9.707 0.741 1.00 0.00 C ATOM 88 C ASP A 6 3.671 10.522 1.357 1.00 0.00 C ATOM 89 O ASP A 6 4.821 10.075 1.431 1.00 0.00 O ATOM 90 CB ASP A 6 1.227 9.848 1.629 1.00 0.00 C ATOM 91 CG ASP A 6 0.141 8.890 1.179 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.422 9.054 0.075 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.097 7.920 1.945 1.00 0.00 O ATOM 0 H ASP A 6 2.406 7.729 1.346 1.00 0.00 H new ATOM 0 HA ASP A 6 2.352 10.127 -0.254 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.482 9.651 2.670 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.857 10.872 1.580 1.00 0.00 H new ATOM 98 N ASP A 7 3.414 11.764 1.832 1.00 0.00 N ATOM 99 CA ASP A 7 4.313 12.751 2.452 1.00 0.00 C ATOM 100 C ASP A 7 4.997 12.363 3.800 1.00 0.00 C ATOM 101 O ASP A 7 4.937 13.056 4.812 1.00 0.00 O ATOM 102 CB ASP A 7 3.537 14.095 2.614 1.00 0.00 C ATOM 103 CG ASP A 7 2.601 14.333 1.444 1.00 0.00 C ATOM 104 OD1 ASP A 7 1.486 13.753 1.501 1.00 0.00 O ATOM 105 OD2 ASP A 7 2.987 15.039 0.487 1.00 0.00 O ATOM 0 H ASP A 7 2.465 12.134 1.782 1.00 0.00 H new ATOM 0 HA ASP A 7 5.156 12.824 1.765 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.966 14.079 3.542 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.245 14.920 2.690 1.00 0.00 H new ATOM 110 N TYR A 8 5.673 11.187 3.842 1.00 0.00 N ATOM 111 CA TYR A 8 6.381 10.580 4.980 1.00 0.00 C ATOM 112 C TYR A 8 7.673 11.295 5.479 1.00 0.00 C ATOM 113 O TYR A 8 7.968 11.402 6.662 1.00 0.00 O ATOM 114 CB TYR A 8 6.595 9.028 4.682 1.00 0.00 C ATOM 115 CG TYR A 8 7.883 8.802 3.947 1.00 0.00 C ATOM 116 CD1 TYR A 8 7.995 8.975 2.564 1.00 0.00 C ATOM 117 CD2 TYR A 8 9.030 8.502 4.695 1.00 0.00 C ATOM 118 CE1 TYR A 8 9.242 8.862 1.942 1.00 0.00 C ATOM 119 CE2 TYR A 8 10.260 8.396 4.066 1.00 0.00 C ATOM 120 CZ TYR A 8 10.383 8.572 2.693 1.00 0.00 C ATOM 121 OH TYR A 8 11.655 8.557 2.098 1.00 0.00 O ATOM 0 H TYR A 8 5.738 10.598 3.012 1.00 0.00 H new ATOM 0 HA TYR A 8 5.731 10.718 5.844 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.602 8.470 5.619 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.762 8.648 4.091 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.117 9.196 1.975 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.955 8.353 5.762 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.323 9.000 0.874 1.00 0.00 H new ATOM 0 HE2 TYR A 8 11.139 8.173 4.653 1.00 0.00 H new ATOM 0 HH TYR A 8 12.342 8.512 2.796 1.00 0.00 H new ATOM 131 N GLU A 9 8.489 11.710 4.485 1.00 0.00 N ATOM 132 CA GLU A 9 9.805 12.358 4.432 1.00 0.00 C ATOM 133 C GLU A 9 10.822 12.162 5.564 1.00 0.00 C ATOM 134 O GLU A 9 11.142 13.027 6.376 1.00 0.00 O ATOM 135 CB GLU A 9 9.728 13.699 3.721 1.00 0.00 C ATOM 136 CG GLU A 9 9.028 13.485 2.351 1.00 0.00 C ATOM 137 CD GLU A 9 9.178 14.683 1.432 1.00 0.00 C ATOM 138 OE1 GLU A 9 8.786 15.800 1.844 1.00 0.00 O ATOM 139 OE2 GLU A 9 9.692 14.465 0.308 1.00 0.00 O ATOM 0 H GLU A 9 8.168 11.565 3.528 1.00 0.00 H new ATOM 0 HA GLU A 9 10.399 11.704 3.793 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.172 14.417 4.324 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.727 14.110 3.577 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.447 12.603 1.866 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.969 13.286 2.514 1.00 0.00 H new ATOM 146 N ASP A 10 11.330 10.910 5.573 1.00 0.00 N ATOM 147 CA ASP A 10 12.301 10.237 6.425 1.00 0.00 C ATOM 148 C ASP A 10 11.904 9.975 7.884 1.00 0.00 C ATOM 149 O ASP A 10 12.696 9.645 8.763 1.00 0.00 O ATOM 150 CB ASP A 10 13.748 10.592 6.047 1.00 0.00 C ATOM 151 CG ASP A 10 14.030 10.184 4.601 1.00 0.00 C ATOM 152 OD1 ASP A 10 13.226 9.402 4.015 1.00 0.00 O ATOM 153 OD2 ASP A 10 15.062 10.644 4.064 1.00 0.00 O ATOM 0 H ASP A 10 11.005 10.256 4.861 1.00 0.00 H new ATOM 0 HA ASP A 10 12.268 9.175 6.181 1.00 0.00 H new ATOM 0 HB2 ASP A 10 13.911 11.663 6.169 1.00 0.00 H new ATOM 0 HB3 ASP A 10 14.442 10.085 6.718 1.00 0.00 H new ATOM 158 N MET A 11 10.581 10.073 8.148 1.00 0.00 N ATOM 159 CA MET A 11 9.926 9.834 9.433 1.00 0.00 C ATOM 160 C MET A 11 9.149 8.512 9.351 1.00 0.00 C ATOM 161 O MET A 11 7.938 8.472 9.160 1.00 0.00 O ATOM 162 CB MET A 11 9.003 11.020 9.832 1.00 0.00 C ATOM 163 CG MET A 11 9.718 12.386 9.790 1.00 0.00 C ATOM 164 SD MET A 11 8.736 13.748 10.479 1.00 0.00 S ATOM 165 CE MET A 11 9.908 15.011 9.910 1.00 0.00 C ATOM 0 H MET A 11 9.914 10.336 7.423 1.00 0.00 H new ATOM 0 HA MET A 11 10.681 9.758 10.216 1.00 0.00 H new ATOM 0 HB2 MET A 11 8.144 11.046 9.161 1.00 0.00 H new ATOM 0 HB3 MET A 11 8.617 10.850 10.837 1.00 0.00 H new ATOM 0 HG2 MET A 11 10.656 12.312 10.341 1.00 0.00 H new ATOM 0 HG3 MET A 11 9.973 12.621 8.757 1.00 0.00 H new ATOM 0 HE1 MET A 11 9.550 15.998 10.204 1.00 0.00 H new ATOM 0 HE2 MET A 11 10.884 14.830 10.359 1.00 0.00 H new ATOM 0 HE3 MET A 11 9.994 14.965 8.824 1.00 0.00 H new ATOM 175 N MET A 12 9.867 7.374 9.466 1.00 0.00 N ATOM 176 CA MET A 12 9.363 6.013 9.393 1.00 0.00 C ATOM 177 C MET A 12 9.126 5.347 10.757 1.00 0.00 C ATOM 178 O MET A 12 9.911 5.505 11.690 1.00 0.00 O ATOM 179 CB MET A 12 10.359 5.143 8.570 1.00 0.00 C ATOM 180 CG MET A 12 10.650 5.674 7.152 1.00 0.00 C ATOM 181 SD MET A 12 11.818 4.612 6.249 1.00 0.00 S ATOM 182 CE MET A 12 11.920 5.698 4.803 1.00 0.00 C ATOM 0 H MET A 12 10.875 7.398 9.622 1.00 0.00 H new ATOM 0 HA MET A 12 8.387 6.078 8.912 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.299 5.072 9.118 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.959 4.132 8.491 1.00 0.00 H new ATOM 0 HG2 MET A 12 9.717 5.743 6.593 1.00 0.00 H new ATOM 0 HG3 MET A 12 11.056 6.683 7.220 1.00 0.00 H new ATOM 0 HE1 MET A 12 12.404 5.167 3.983 1.00 0.00 H new ATOM 0 HE2 MET A 12 10.916 5.996 4.500 1.00 0.00 H new ATOM 0 HE3 MET A 12 12.502 6.585 5.054 1.00 0.00 H new ATOM 192 N GLU A 13 8.038 4.561 10.897 1.00 0.00 N ATOM 193 CA GLU A 13 7.686 3.844 12.120 1.00 0.00 C ATOM 194 C GLU A 13 7.345 2.375 11.838 1.00 0.00 C ATOM 195 O GLU A 13 7.756 1.797 10.827 1.00 0.00 O ATOM 196 CB GLU A 13 6.594 4.590 12.935 1.00 0.00 C ATOM 197 CG GLU A 13 5.180 4.693 12.302 1.00 0.00 C ATOM 198 CD GLU A 13 4.193 5.376 13.246 1.00 0.00 C ATOM 199 OE1 GLU A 13 4.628 5.868 14.318 1.00 0.00 O ATOM 200 OE2 GLU A 13 2.986 5.390 12.899 1.00 0.00 O ATOM 0 H GLU A 13 7.371 4.410 10.140 1.00 0.00 H new ATOM 0 HA GLU A 13 8.568 3.827 12.760 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.496 4.094 13.901 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.951 5.601 13.131 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.238 5.252 11.368 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.817 3.695 12.054 1.00 0.00 H new ATOM 207 N GLU A 14 6.579 1.717 12.732 1.00 0.00 N ATOM 208 CA GLU A 14 6.162 0.323 12.612 1.00 0.00 C ATOM 209 C GLU A 14 4.998 0.004 13.545 1.00 0.00 C ATOM 210 O GLU A 14 5.097 0.155 14.763 1.00 0.00 O ATOM 211 CB GLU A 14 7.312 -0.706 12.745 1.00 0.00 C ATOM 212 CG GLU A 14 7.333 -1.697 11.550 1.00 0.00 C ATOM 213 CD GLU A 14 6.090 -2.570 11.463 1.00 0.00 C ATOM 214 OE1 GLU A 14 5.110 -2.096 10.830 1.00 0.00 O ATOM 215 OE2 GLU A 14 6.074 -3.679 12.042 1.00 0.00 O ATOM 0 H GLU A 14 6.228 2.163 13.580 1.00 0.00 H new ATOM 0 HA GLU A 14 5.813 0.216 11.585 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.266 -0.181 12.800 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.199 -1.261 13.676 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.437 -1.133 10.623 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.211 -2.337 11.634 1.00 0.00 H new ATOM 222 N ASN A 15 3.882 -0.471 12.972 1.00 0.00 N ATOM 223 CA ASN A 15 2.665 -0.877 13.667 1.00 0.00 C ATOM 224 C ASN A 15 2.300 -2.368 13.354 1.00 0.00 C ATOM 225 O ASN A 15 1.358 -2.919 13.935 1.00 0.00 O ATOM 226 CB ASN A 15 1.452 0.023 13.316 1.00 0.00 C ATOM 227 CG ASN A 15 1.669 1.442 13.831 1.00 0.00 C ATOM 228 OD1 ASN A 15 1.428 1.693 15.014 1.00 0.00 O ATOM 229 ND2 ASN A 15 2.089 2.366 12.946 1.00 0.00 N ATOM 0 H ASN A 15 3.807 -0.586 11.961 1.00 0.00 H new ATOM 0 HA ASN A 15 2.878 -0.767 14.730 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.306 0.041 12.236 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.545 -0.394 13.753 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.223 3.333 13.243 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.273 2.099 11.979 1.00 0.00 H new HETATM 236 N NH2 A 16 3.025 -3.041 12.434 1.00 0.00 N TER 239 NH2 A 16