USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=5 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 -174:sc= 0 (180deg=-0.0407) USER MOD Single : A 1 MET N :NH3+ -161:sc= 1.82 (180deg=0.463) USER MOD Single : A 5 GLN : amide:sc= 1.24 K(o=1.2,f=-0.15) USER MOD Single : A 8 TYR OH : rot 141:sc= 1.2 USER MOD Single : A 11 MET CE :methyl -179:sc= 0 (180deg=-0.00416) USER MOD Single : A 12 MET CE :methyl 166:sc= -0.205 (180deg=-0.641) USER MOD Single : A 15 ASN : amide:sc= 0.435 X(o=0.44,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.986 2.745 1.434 1.00 0.00 N ATOM 2 CA MET A 1 5.621 2.311 1.038 1.00 0.00 C ATOM 3 C MET A 1 5.009 1.395 2.082 1.00 0.00 C ATOM 4 O MET A 1 4.163 1.833 2.862 1.00 0.00 O ATOM 5 CB MET A 1 5.608 1.858 -0.453 1.00 0.00 C ATOM 6 CG MET A 1 6.559 0.711 -0.847 1.00 0.00 C ATOM 7 SD MET A 1 6.907 0.617 -2.624 1.00 0.00 S ATOM 8 CE MET A 1 7.607 -1.043 -2.420 1.00 0.00 C ATOM 0 H1 MET A 1 7.250 3.595 0.895 1.00 0.00 H new ATOM 0 H2 MET A 1 7.000 2.962 2.451 1.00 0.00 H new ATOM 0 H3 MET A 1 7.665 1.983 1.233 1.00 0.00 H new ATOM 0 HA MET A 1 4.919 3.145 1.041 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.592 1.557 -0.706 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.847 2.723 -1.071 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.499 0.832 -0.309 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.125 -0.235 -0.522 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.036 -1.376 -3.365 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.385 -1.019 -1.657 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.821 -1.734 -2.115 1.00 0.00 H new ATOM 20 N GLU A 2 5.436 0.110 2.200 1.00 0.00 N ATOM 21 CA GLU A 2 4.969 -0.861 3.200 1.00 0.00 C ATOM 22 C GLU A 2 5.819 -0.670 4.470 1.00 0.00 C ATOM 23 O GLU A 2 5.380 -0.823 5.609 1.00 0.00 O ATOM 24 CB GLU A 2 4.970 -2.303 2.631 1.00 0.00 C ATOM 25 CG GLU A 2 3.803 -2.559 1.630 1.00 0.00 C ATOM 26 CD GLU A 2 3.937 -1.810 0.306 1.00 0.00 C ATOM 27 OE1 GLU A 2 4.696 -2.306 -0.561 1.00 0.00 O ATOM 28 OE2 GLU A 2 3.293 -0.739 0.154 1.00 0.00 O ATOM 0 H GLU A 2 6.140 -0.283 1.575 1.00 0.00 H new ATOM 0 HA GLU A 2 3.927 -0.687 3.467 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.920 -2.490 2.130 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.899 -3.014 3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.743 -3.628 1.425 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.864 -2.272 2.103 1.00 0.00 H new ATOM 35 N GLU A 3 7.063 -0.250 4.198 1.00 0.00 N ATOM 36 CA GLU A 3 8.196 0.131 5.015 1.00 0.00 C ATOM 37 C GLU A 3 8.354 1.662 4.905 1.00 0.00 C ATOM 38 O GLU A 3 7.703 2.311 4.079 1.00 0.00 O ATOM 39 CB GLU A 3 9.465 -0.598 4.470 1.00 0.00 C ATOM 40 CG GLU A 3 10.097 -0.095 3.123 1.00 0.00 C ATOM 41 CD GLU A 3 9.126 0.229 1.997 1.00 0.00 C ATOM 42 OE1 GLU A 3 8.205 -0.566 1.721 1.00 0.00 O ATOM 43 OE2 GLU A 3 9.228 1.335 1.410 1.00 0.00 O ATOM 0 H GLU A 3 7.326 -0.160 3.217 1.00 0.00 H new ATOM 0 HA GLU A 3 8.055 -0.147 6.059 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.235 -0.542 5.239 1.00 0.00 H new ATOM 0 HB3 GLU A 3 9.215 -1.652 4.346 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.685 0.798 3.334 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.791 -0.856 2.767 1.00 0.00 H new ATOM 50 N LEU A 4 9.197 2.315 5.724 1.00 0.00 N ATOM 51 CA LEU A 4 9.424 3.745 5.721 1.00 0.00 C ATOM 52 C LEU A 4 10.607 4.237 4.854 1.00 0.00 C ATOM 53 O LEU A 4 11.783 4.068 5.172 1.00 0.00 O ATOM 54 CB LEU A 4 9.570 4.186 7.208 1.00 0.00 C ATOM 55 CG LEU A 4 9.087 5.607 7.563 1.00 0.00 C ATOM 56 CD1 LEU A 4 9.775 6.670 6.711 1.00 0.00 C ATOM 57 CD2 LEU A 4 7.561 5.744 7.463 1.00 0.00 C ATOM 0 H LEU A 4 9.753 1.830 6.428 1.00 0.00 H new ATOM 0 HA LEU A 4 8.568 4.216 5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.022 3.476 7.828 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.621 4.106 7.484 1.00 0.00 H new ATOM 0 HG LEU A 4 9.367 5.772 8.603 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.407 7.656 6.993 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.852 6.625 6.873 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.558 6.489 5.658 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.269 6.762 7.722 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.242 5.523 6.444 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.087 5.044 8.151 1.00 0.00 H new ATOM 69 N GLN A 5 10.298 4.924 3.735 1.00 0.00 N ATOM 70 CA GLN A 5 11.287 5.524 2.832 1.00 0.00 C ATOM 71 C GLN A 5 10.803 6.893 2.332 1.00 0.00 C ATOM 72 O GLN A 5 11.580 7.790 2.023 1.00 0.00 O ATOM 73 CB GLN A 5 11.693 4.590 1.650 1.00 0.00 C ATOM 74 CG GLN A 5 10.590 4.275 0.606 1.00 0.00 C ATOM 75 CD GLN A 5 11.146 3.442 -0.548 1.00 0.00 C ATOM 76 OE1 GLN A 5 11.931 3.913 -1.371 1.00 0.00 O ATOM 77 NE2 GLN A 5 10.746 2.161 -0.635 1.00 0.00 N ATOM 0 H GLN A 5 9.336 5.077 3.433 1.00 0.00 H new ATOM 0 HA GLN A 5 12.196 5.669 3.416 1.00 0.00 H new ATOM 0 HB2 GLN A 5 12.535 5.045 1.129 1.00 0.00 H new ATOM 0 HB3 GLN A 5 12.048 3.647 2.067 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.773 3.737 1.087 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.174 5.206 0.220 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.095 1.782 0.053 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.093 1.568 -1.389 1.00 0.00 H new ATOM 86 N ASP A 6 9.469 7.019 2.235 1.00 0.00 N ATOM 87 CA ASP A 6 8.549 8.054 1.798 1.00 0.00 C ATOM 88 C ASP A 6 8.439 9.371 2.610 1.00 0.00 C ATOM 89 O ASP A 6 8.535 9.401 3.841 1.00 0.00 O ATOM 90 CB ASP A 6 7.125 7.367 1.705 1.00 0.00 C ATOM 91 CG ASP A 6 7.162 5.848 1.601 1.00 0.00 C ATOM 92 OD1 ASP A 6 7.589 5.195 2.592 1.00 0.00 O ATOM 93 OD2 ASP A 6 6.789 5.257 0.561 1.00 0.00 O ATOM 0 H ASP A 6 8.913 6.216 2.528 1.00 0.00 H new ATOM 0 HA ASP A 6 8.962 8.419 0.858 1.00 0.00 H new ATOM 0 HB2 ASP A 6 6.544 7.644 2.584 1.00 0.00 H new ATOM 0 HB3 ASP A 6 6.599 7.765 0.837 1.00 0.00 H new ATOM 98 N ASP A 7 8.209 10.510 1.913 1.00 0.00 N ATOM 99 CA ASP A 7 8.041 11.913 2.320 1.00 0.00 C ATOM 100 C ASP A 7 6.862 12.241 3.289 1.00 0.00 C ATOM 101 O ASP A 7 5.971 13.037 3.006 1.00 0.00 O ATOM 102 CB ASP A 7 7.864 12.758 1.013 1.00 0.00 C ATOM 103 CG ASP A 7 8.777 12.304 -0.114 1.00 0.00 C ATOM 104 OD1 ASP A 7 8.507 11.198 -0.658 1.00 0.00 O ATOM 105 OD2 ASP A 7 9.724 13.053 -0.445 1.00 0.00 O ATOM 0 H ASP A 7 8.126 10.445 0.898 1.00 0.00 H new ATOM 0 HA ASP A 7 8.932 12.155 2.899 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.827 12.693 0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.063 13.807 1.235 1.00 0.00 H new ATOM 110 N TYR A 8 6.807 11.584 4.469 1.00 0.00 N ATOM 111 CA TYR A 8 5.753 11.715 5.481 1.00 0.00 C ATOM 112 C TYR A 8 5.851 12.802 6.587 1.00 0.00 C ATOM 113 O TYR A 8 4.987 13.652 6.757 1.00 0.00 O ATOM 114 CB TYR A 8 5.429 10.267 6.009 1.00 0.00 C ATOM 115 CG TYR A 8 6.214 9.894 7.230 1.00 0.00 C ATOM 116 CD1 TYR A 8 7.600 9.707 7.192 1.00 0.00 C ATOM 117 CD2 TYR A 8 5.538 9.779 8.448 1.00 0.00 C ATOM 118 CE1 TYR A 8 8.287 9.416 8.371 1.00 0.00 C ATOM 119 CE2 TYR A 8 6.229 9.484 9.622 1.00 0.00 C ATOM 120 CZ TYR A 8 7.613 9.302 9.585 1.00 0.00 C ATOM 121 OH TYR A 8 8.351 9.011 10.741 1.00 0.00 O ATOM 0 H TYR A 8 7.531 10.921 4.747 1.00 0.00 H new ATOM 0 HA TYR A 8 4.910 12.167 4.958 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.365 10.199 6.235 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.634 9.545 5.219 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.134 9.787 6.257 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.468 9.920 8.480 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.358 9.277 8.342 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.696 9.396 10.557 1.00 0.00 H new ATOM 0 HH TYR A 8 7.993 9.523 11.496 1.00 0.00 H new ATOM 131 N GLU A 9 6.921 12.688 7.392 1.00 0.00 N ATOM 132 CA GLU A 9 7.387 13.420 8.566 1.00 0.00 C ATOM 133 C GLU A 9 6.428 13.665 9.742 1.00 0.00 C ATOM 134 O GLU A 9 5.739 14.671 9.877 1.00 0.00 O ATOM 135 CB GLU A 9 8.449 14.453 8.220 1.00 0.00 C ATOM 136 CG GLU A 9 9.669 13.703 7.618 1.00 0.00 C ATOM 137 CD GLU A 9 10.810 14.645 7.279 1.00 0.00 C ATOM 138 OE1 GLU A 9 11.345 15.277 8.221 1.00 0.00 O ATOM 139 OE2 GLU A 9 11.158 14.708 6.075 1.00 0.00 O ATOM 0 H GLU A 9 7.589 11.945 7.187 1.00 0.00 H new ATOM 0 HA GLU A 9 7.927 12.677 9.153 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.057 15.178 7.507 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.744 15.009 9.110 1.00 0.00 H new ATOM 0 HG2 GLU A 9 10.018 12.952 8.327 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.359 13.172 6.718 1.00 0.00 H new ATOM 146 N ASP A 10 6.420 12.652 10.636 1.00 0.00 N ATOM 147 CA ASP A 10 5.721 12.395 11.892 1.00 0.00 C ATOM 148 C ASP A 10 4.203 12.608 12.017 1.00 0.00 C ATOM 149 O ASP A 10 3.648 12.989 13.043 1.00 0.00 O ATOM 150 CB ASP A 10 6.612 12.818 13.084 1.00 0.00 C ATOM 151 CG ASP A 10 7.915 12.027 13.053 1.00 0.00 C ATOM 152 OD1 ASP A 10 8.039 11.087 12.216 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.802 12.351 13.872 1.00 0.00 O ATOM 0 H ASP A 10 7.024 11.854 10.440 1.00 0.00 H new ATOM 0 HA ASP A 10 5.597 11.312 11.908 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.822 13.886 13.033 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.089 12.640 14.024 1.00 0.00 H new ATOM 158 N MET A 11 3.475 12.302 10.917 1.00 0.00 N ATOM 159 CA MET A 11 2.019 12.383 10.795 1.00 0.00 C ATOM 160 C MET A 11 1.367 10.987 10.838 1.00 0.00 C ATOM 161 O MET A 11 0.210 10.810 10.474 1.00 0.00 O ATOM 162 CB MET A 11 1.620 13.097 9.471 1.00 0.00 C ATOM 163 CG MET A 11 2.311 14.458 9.263 1.00 0.00 C ATOM 164 SD MET A 11 1.653 15.390 7.852 1.00 0.00 S ATOM 165 CE MET A 11 3.082 16.507 7.805 1.00 0.00 C ATOM 0 H MET A 11 3.917 11.978 10.057 1.00 0.00 H new ATOM 0 HA MET A 11 1.656 12.960 11.645 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.862 12.446 8.631 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.540 13.243 9.460 1.00 0.00 H new ATOM 0 HG2 MET A 11 2.200 15.056 10.168 1.00 0.00 H new ATOM 0 HG3 MET A 11 3.379 14.297 9.117 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.946 17.238 7.008 1.00 0.00 H new ATOM 0 HE2 MET A 11 3.172 17.024 8.761 1.00 0.00 H new ATOM 0 HE3 MET A 11 3.988 15.931 7.618 1.00 0.00 H new ATOM 175 N MET A 12 2.119 9.956 11.289 1.00 0.00 N ATOM 176 CA MET A 12 1.695 8.568 11.397 1.00 0.00 C ATOM 177 C MET A 12 2.772 7.757 12.137 1.00 0.00 C ATOM 178 O MET A 12 3.529 8.290 12.940 1.00 0.00 O ATOM 179 CB MET A 12 1.377 7.929 9.997 1.00 0.00 C ATOM 180 CG MET A 12 2.556 7.914 8.994 1.00 0.00 C ATOM 181 SD MET A 12 2.331 6.799 7.582 1.00 0.00 S ATOM 182 CE MET A 12 4.118 6.713 7.265 1.00 0.00 C ATOM 0 H MET A 12 3.081 10.091 11.599 1.00 0.00 H new ATOM 0 HA MET A 12 0.766 8.545 11.967 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.040 6.904 10.152 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.546 8.473 9.548 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.711 8.926 8.620 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.464 7.628 9.525 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.327 5.888 6.584 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.453 7.648 6.817 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.647 6.551 8.204 1.00 0.00 H new ATOM 192 N GLU A 13 2.857 6.450 11.817 1.00 0.00 N ATOM 193 CA GLU A 13 3.766 5.409 12.280 1.00 0.00 C ATOM 194 C GLU A 13 3.975 4.552 11.022 1.00 0.00 C ATOM 195 O GLU A 13 3.195 4.686 10.077 1.00 0.00 O ATOM 196 CB GLU A 13 3.121 4.632 13.469 1.00 0.00 C ATOM 197 CG GLU A 13 3.798 3.306 13.927 1.00 0.00 C ATOM 198 CD GLU A 13 5.274 3.442 14.300 1.00 0.00 C ATOM 199 OE1 GLU A 13 6.077 3.773 13.391 1.00 0.00 O ATOM 200 OE2 GLU A 13 5.600 3.177 15.479 1.00 0.00 O ATOM 0 H GLU A 13 2.200 6.062 11.140 1.00 0.00 H new ATOM 0 HA GLU A 13 4.716 5.769 12.675 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.086 5.303 14.327 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.089 4.405 13.200 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.254 2.913 14.786 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.705 2.571 13.128 1.00 0.00 H new ATOM 207 N GLU A 14 4.986 3.655 10.934 1.00 0.00 N ATOM 208 CA GLU A 14 5.335 2.759 9.811 1.00 0.00 C ATOM 209 C GLU A 14 4.258 1.785 9.255 1.00 0.00 C ATOM 210 O GLU A 14 4.199 0.594 9.539 1.00 0.00 O ATOM 211 CB GLU A 14 6.688 2.076 10.075 1.00 0.00 C ATOM 212 CG GLU A 14 7.335 1.414 8.825 1.00 0.00 C ATOM 213 CD GLU A 14 8.827 1.107 8.968 1.00 0.00 C ATOM 214 OE1 GLU A 14 9.417 1.390 10.034 1.00 0.00 O ATOM 215 OE2 GLU A 14 9.408 0.641 7.951 1.00 0.00 O ATOM 0 H GLU A 14 5.632 3.531 11.714 1.00 0.00 H new ATOM 0 HA GLU A 14 5.408 3.443 8.966 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.381 2.815 10.478 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.552 1.315 10.843 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.806 0.486 8.606 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.193 2.072 7.967 1.00 0.00 H new ATOM 222 N ASN A 15 3.338 2.329 8.430 1.00 0.00 N ATOM 223 CA ASN A 15 2.223 1.637 7.792 1.00 0.00 C ATOM 224 C ASN A 15 2.264 1.886 6.250 1.00 0.00 C ATOM 225 O ASN A 15 1.498 2.690 5.715 1.00 0.00 O ATOM 226 CB ASN A 15 0.861 2.174 8.319 1.00 0.00 C ATOM 227 CG ASN A 15 0.598 1.773 9.762 1.00 0.00 C ATOM 228 OD1 ASN A 15 -0.117 0.813 10.038 1.00 0.00 O ATOM 229 ND2 ASN A 15 1.151 2.524 10.735 1.00 0.00 N ATOM 0 H ASN A 15 3.365 3.319 8.185 1.00 0.00 H new ATOM 0 HA ASN A 15 2.315 0.575 8.021 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.847 3.261 8.239 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.056 1.797 7.688 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.978 2.298 11.714 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.743 3.318 10.492 1.00 0.00 H new HETATM 236 N NH2 A 16 3.180 1.216 5.521 1.00 0.00 N TER 239 NH2 A 16