USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 4 SER OG : rot -43:sc= 0.963 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -132:sc= 0.00997 USER MOD Single : A 11 THR OG1 : rot -86:sc= 1.2 USER MOD Single : A 12 ASN : amide:sc= -1.07 X(o=-1.1,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.849 2.806 0.315 1.00 0.00 N ATOM 21 CA CYS A 3 -2.253 2.351 1.614 1.00 0.00 C ATOM 22 C CYS A 3 -3.273 2.366 2.767 1.00 0.00 C ATOM 23 O CYS A 3 -3.046 1.755 3.793 1.00 0.00 O ATOM 24 CB CYS A 3 -1.076 3.267 1.964 1.00 0.00 C ATOM 25 SG CYS A 3 0.338 3.294 0.836 1.00 0.00 S ATOM 0 HA CYS A 3 -1.923 1.320 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.457 4.285 2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.712 2.981 2.951 1.00 0.00 H new ATOM 30 N SER A 4 -4.366 3.062 2.563 1.00 0.00 N ATOM 31 CA SER A 4 -5.433 3.148 3.611 1.00 0.00 C ATOM 32 C SER A 4 -6.424 1.979 3.396 1.00 0.00 C ATOM 33 O SER A 4 -7.548 2.005 3.859 1.00 0.00 O ATOM 34 CB SER A 4 -6.129 4.520 3.464 1.00 0.00 C ATOM 35 OG SER A 4 -7.077 4.566 4.522 1.00 0.00 O ATOM 0 H SER A 4 -4.566 3.579 1.707 1.00 0.00 H new ATOM 0 HA SER A 4 -5.025 3.067 4.618 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.412 5.337 3.541 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.616 4.614 2.493 1.00 0.00 H new ATOM 0 HG SER A 4 -7.530 3.700 4.593 1.00 0.00 H new ATOM 41 N TYR A 5 -5.949 0.982 2.689 1.00 0.00 N ATOM 42 CA TYR A 5 -6.745 -0.239 2.373 1.00 0.00 C ATOM 43 C TYR A 5 -5.808 -1.410 2.742 1.00 0.00 C ATOM 44 O TYR A 5 -4.750 -1.521 2.152 1.00 0.00 O ATOM 45 CB TYR A 5 -7.081 -0.230 0.861 1.00 0.00 C ATOM 46 CG TYR A 5 -8.001 -1.398 0.462 1.00 0.00 C ATOM 47 CD1 TYR A 5 -9.179 -1.647 1.144 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.660 -2.217 -0.598 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.997 -2.692 0.773 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.481 -3.262 -0.968 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.653 -3.507 -0.286 1.00 0.00 C ATOM 52 OH TYR A 5 -10.472 -4.554 -0.659 1.00 0.00 O ATOM 0 H TYR A 5 -5.004 0.968 2.305 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.691 -0.307 2.911 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.562 0.713 0.603 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.157 -0.284 0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.460 -1.017 1.975 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.744 -2.037 -1.141 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.913 -2.874 1.315 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.203 -3.893 -1.799 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.077 -5.022 -1.424 1.00 0.00 H new ATOM 62 N PRO A 6 -6.192 -2.244 3.687 1.00 0.00 N ATOM 63 CA PRO A 6 -5.262 -3.226 4.323 1.00 0.00 C ATOM 64 C PRO A 6 -4.406 -4.060 3.340 1.00 0.00 C ATOM 65 O PRO A 6 -3.206 -4.115 3.531 1.00 0.00 O ATOM 66 CB PRO A 6 -6.142 -4.121 5.209 1.00 0.00 C ATOM 67 CG PRO A 6 -7.571 -3.556 5.167 1.00 0.00 C ATOM 68 CD PRO A 6 -7.577 -2.330 4.244 1.00 0.00 C ATOM 0 HA PRO A 6 -4.508 -2.681 4.891 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.126 -5.150 4.849 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.766 -4.135 6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.267 -4.311 4.801 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.899 -3.279 6.169 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.314 -2.441 3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.836 -1.425 4.794 1.00 0.00 H new ATOM 76 N PRO A 7 -4.989 -4.680 2.332 1.00 0.00 N ATOM 77 CA PRO A 7 -4.211 -5.528 1.382 1.00 0.00 C ATOM 78 C PRO A 7 -3.212 -4.678 0.586 1.00 0.00 C ATOM 79 O PRO A 7 -2.157 -5.166 0.226 1.00 0.00 O ATOM 80 CB PRO A 7 -5.242 -6.205 0.500 1.00 0.00 C ATOM 81 CG PRO A 7 -6.544 -5.442 0.677 1.00 0.00 C ATOM 82 CD PRO A 7 -6.444 -4.641 1.985 1.00 0.00 C ATOM 0 HA PRO A 7 -3.604 -6.274 1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.926 -6.192 -0.543 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.366 -7.250 0.783 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.714 -4.775 -0.168 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.388 -6.130 0.714 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.794 -3.617 1.852 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.053 -5.087 2.772 1.00 0.00 H new ATOM 90 N CYS A 8 -3.560 -3.439 0.328 1.00 0.00 N ATOM 91 CA CYS A 8 -2.620 -2.563 -0.442 1.00 0.00 C ATOM 92 C CYS A 8 -1.419 -2.253 0.457 1.00 0.00 C ATOM 93 O CYS A 8 -0.289 -2.246 0.016 1.00 0.00 O ATOM 94 CB CYS A 8 -3.241 -1.218 -0.817 1.00 0.00 C ATOM 95 SG CYS A 8 -2.131 -0.167 -1.790 1.00 0.00 S ATOM 0 H CYS A 8 -4.437 -3.003 0.611 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.353 -3.094 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.155 -1.393 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.526 -0.690 0.093 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.119 1.032 -1.289 1.00 0.00 H new ATOM 100 N PHE A 9 -1.722 -2.005 1.706 1.00 0.00 N ATOM 101 CA PHE A 9 -0.659 -1.683 2.703 1.00 0.00 C ATOM 102 C PHE A 9 0.223 -2.923 2.932 1.00 0.00 C ATOM 103 O PHE A 9 1.393 -2.804 3.236 1.00 0.00 O ATOM 104 CB PHE A 9 -1.337 -1.255 4.017 1.00 0.00 C ATOM 105 CG PHE A 9 -0.271 -0.740 5.001 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.280 0.515 4.814 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.153 -1.506 6.073 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.236 0.998 5.679 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.113 -1.021 6.940 1.00 0.00 C ATOM 110 CZ PHE A 9 1.654 0.233 6.741 1.00 0.00 C ATOM 0 H PHE A 9 -2.671 -2.012 2.080 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.027 -0.873 2.339 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.073 -0.476 3.821 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.873 -2.098 4.453 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.043 1.122 3.981 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.269 -2.487 6.232 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.658 1.980 5.523 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.440 -1.624 7.774 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.404 0.612 7.419 1.00 0.00 H new ATOM 120 N ALA A 10 -0.380 -4.076 2.770 1.00 0.00 N ATOM 121 CA ALA A 10 0.353 -5.365 2.962 1.00 0.00 C ATOM 122 C ALA A 10 1.485 -5.562 1.939 1.00 0.00 C ATOM 123 O ALA A 10 2.312 -6.435 2.120 1.00 0.00 O ATOM 124 CB ALA A 10 -0.651 -6.522 2.849 1.00 0.00 C ATOM 0 H ALA A 10 -1.361 -4.179 2.510 1.00 0.00 H new ATOM 0 HA ALA A 10 0.817 -5.343 3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.131 -7.470 2.987 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.418 -6.414 3.616 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.117 -6.504 1.864 1.00 0.00 H new ATOM 130 N THR A 11 1.500 -4.755 0.904 1.00 0.00 N ATOM 131 CA THR A 11 2.573 -4.884 -0.134 1.00 0.00 C ATOM 132 C THR A 11 3.735 -3.988 0.308 1.00 0.00 C ATOM 133 O THR A 11 4.884 -4.280 0.041 1.00 0.00 O ATOM 134 CB THR A 11 2.052 -4.412 -1.518 1.00 0.00 C ATOM 135 OG1 THR A 11 1.729 -3.037 -1.370 1.00 0.00 O ATOM 136 CG2 THR A 11 0.710 -5.082 -1.872 1.00 0.00 C ATOM 0 H THR A 11 0.819 -4.015 0.733 1.00 0.00 H new ATOM 0 HA THR A 11 2.886 -5.924 -0.230 1.00 0.00 H new ATOM 0 HB THR A 11 2.804 -4.638 -2.274 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.817 -2.951 -1.022 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.373 -4.730 -2.847 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.840 -6.164 -1.902 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.034 -4.827 -1.117 1.00 0.00 H new ATOM 144 N ASN A 12 3.375 -2.920 0.979 1.00 0.00 N ATOM 145 CA ASN A 12 4.374 -1.945 1.486 1.00 0.00 C ATOM 146 C ASN A 12 3.937 -1.522 2.903 1.00 0.00 C ATOM 147 O ASN A 12 3.346 -0.473 3.084 1.00 0.00 O ATOM 148 CB ASN A 12 4.405 -0.748 0.529 1.00 0.00 C ATOM 149 CG ASN A 12 5.460 0.261 1.021 1.00 0.00 C ATOM 150 OD1 ASN A 12 6.584 -0.090 1.321 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.146 1.522 1.121 1.00 0.00 N ATOM 0 H ASN A 12 2.407 -2.684 1.198 1.00 0.00 H new ATOM 0 HA ASN A 12 5.376 -2.372 1.536 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.644 -1.080 -0.481 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.424 -0.275 0.485 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.839 2.196 1.447 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.207 1.835 0.874 1.00 0.00 H new ATOM 158 N PRO A 13 4.234 -2.354 3.879 1.00 0.00 N ATOM 159 CA PRO A 13 4.028 -2.008 5.316 1.00 0.00 C ATOM 160 C PRO A 13 4.827 -0.756 5.723 1.00 0.00 C ATOM 161 O PRO A 13 4.651 -0.236 6.807 1.00 0.00 O ATOM 162 CB PRO A 13 4.453 -3.247 6.110 1.00 0.00 C ATOM 163 CG PRO A 13 4.824 -4.342 5.097 1.00 0.00 C ATOM 164 CD PRO A 13 4.796 -3.726 3.692 1.00 0.00 C ATOM 0 HA PRO A 13 2.987 -1.754 5.517 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.302 -3.017 6.754 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.644 -3.583 6.758 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.814 -4.743 5.316 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.122 -5.173 5.162 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.795 -3.687 3.259 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.178 -4.316 3.015 1.00 0.00 H new ATOM 172 N ASP A 14 5.682 -0.319 4.833 1.00 0.00 N ATOM 173 CA ASP A 14 6.531 0.883 5.079 1.00 0.00 C ATOM 174 C ASP A 14 5.908 2.127 4.407 1.00 0.00 C ATOM 175 O ASP A 14 6.597 3.095 4.148 1.00 0.00 O ATOM 176 CB ASP A 14 7.938 0.559 4.517 1.00 0.00 C ATOM 177 CG ASP A 14 8.927 1.713 4.775 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.209 1.938 5.941 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.344 2.303 3.792 1.00 0.00 O ATOM 0 H ASP A 14 5.829 -0.758 3.924 1.00 0.00 H new ATOM 0 HA ASP A 14 6.602 1.114 6.142 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.314 -0.354 4.978 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.869 0.370 3.446 1.00 0.00 H new ATOM 184 N CYS A 15 4.621 2.083 4.141 1.00 0.00 N ATOM 185 CA CYS A 15 3.966 3.264 3.488 1.00 0.00 C ATOM 186 C CYS A 15 3.652 4.338 4.539 1.00 0.00 C ATOM 187 O CYS A 15 3.609 5.518 4.255 1.00 0.00 O ATOM 188 CB CYS A 15 2.651 2.848 2.805 1.00 0.00 C ATOM 189 SG CYS A 15 1.779 4.181 1.940 1.00 0.00 S ATOM 0 H CYS A 15 4.006 1.295 4.344 1.00 0.00 H new ATOM 0 HA CYS A 15 4.654 3.660 2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.866 2.053 2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.985 2.428 3.559 1.00 0.00 H new