USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 110 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+ 178:sc= 1.2 (180deg=1.16) USER MOD Single : A 5 SER OG : rot 180:sc=-0.00499 USER MOD Single : A 6 ASN : amide:sc= -0.0525 K(o=-0.052,f=-0.8) USER MOD Single : A 11 THR OG1 : rot -35:sc= 0.128 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.1 F(o=-0.72,f=-0.1) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -1.34 F(o=-3.4!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 18.005 25.008 16.072 1.00 0.00 N ATOM 2 CA GLU A 1 16.749 25.323 15.355 1.00 0.00 C ATOM 3 C GLU A 1 15.740 24.236 15.498 1.00 0.00 C ATOM 4 O GLU A 1 14.913 24.274 16.407 1.00 0.00 O ATOM 5 CB GLU A 1 17.056 25.594 13.872 1.00 0.00 C ATOM 6 CG GLU A 1 17.871 26.854 13.572 1.00 0.00 C ATOM 7 CD GLU A 1 19.377 26.668 13.689 1.00 0.00 C ATOM 8 OE1 GLU A 1 19.879 26.532 14.837 1.00 0.00 O ATOM 9 OE2 GLU A 1 20.071 26.672 12.638 1.00 0.00 O ATOM 0 H1 GLU A 1 18.693 25.773 15.920 1.00 0.00 H new ATOM 0 H2 GLU A 1 17.810 24.915 17.089 1.00 0.00 H new ATOM 0 H3 GLU A 1 18.396 24.114 15.711 1.00 0.00 H new ATOM 0 HA GLU A 1 16.316 26.217 15.803 1.00 0.00 H new ATOM 0 HB2 GLU A 1 17.593 24.735 13.470 1.00 0.00 H new ATOM 0 HB3 GLU A 1 16.111 25.660 13.333 1.00 0.00 H new ATOM 0 HG2 GLU A 1 17.636 27.193 12.563 1.00 0.00 H new ATOM 0 HG3 GLU A 1 17.560 27.645 14.255 1.00 0.00 H new ATOM 18 N GLY A 2 15.753 23.210 14.628 1.00 0.00 N ATOM 19 CA GLY A 2 14.757 22.185 14.677 1.00 0.00 C ATOM 20 C GLY A 2 15.343 20.835 14.914 1.00 0.00 C ATOM 21 O GLY A 2 14.563 19.886 14.990 1.00 0.00 O ATOM 0 H GLY A 2 16.450 23.090 13.893 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.044 22.413 15.469 1.00 0.00 H new ATOM 0 HA3 GLY A 2 14.201 22.177 13.740 1.00 0.00 H new ATOM 25 N CYS A 3 16.664 20.653 15.089 1.00 0.00 N ATOM 26 CA CYS A 3 17.163 19.319 15.213 1.00 0.00 C ATOM 27 C CYS A 3 17.239 18.850 16.626 1.00 0.00 C ATOM 28 O CYS A 3 17.521 17.679 16.877 1.00 0.00 O ATOM 29 CB CYS A 3 18.585 19.045 14.697 1.00 0.00 C ATOM 30 SG CYS A 3 18.711 19.481 12.938 1.00 0.00 S ATOM 0 H CYS A 3 17.362 21.395 15.143 1.00 0.00 H new ATOM 0 HA CYS A 3 16.427 18.802 14.596 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.307 19.623 15.275 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.834 17.993 14.837 1.00 0.00 H new ATOM 35 N CYS A 4 17.023 19.729 17.621 1.00 0.00 N ATOM 36 CA CYS A 4 17.358 19.462 18.985 1.00 0.00 C ATOM 37 C CYS A 4 16.220 18.822 19.702 1.00 0.00 C ATOM 38 O CYS A 4 15.877 19.191 20.824 1.00 0.00 O ATOM 39 CB CYS A 4 17.637 20.769 19.747 1.00 0.00 C ATOM 40 SG CYS A 4 18.791 21.994 19.065 1.00 0.00 S ATOM 0 H CYS A 4 16.605 20.648 17.474 1.00 0.00 H new ATOM 0 HA CYS A 4 18.233 18.812 18.961 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.680 21.271 19.890 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.004 20.495 20.736 1.00 0.00 H new ATOM 45 N SER A 5 15.564 17.834 19.066 1.00 0.00 N ATOM 46 CA SER A 5 14.300 17.325 19.500 1.00 0.00 C ATOM 47 C SER A 5 13.967 16.120 18.692 1.00 0.00 C ATOM 48 O SER A 5 13.744 15.040 19.237 1.00 0.00 O ATOM 49 CB SER A 5 13.158 18.354 19.436 1.00 0.00 C ATOM 50 OG SER A 5 12.972 18.884 18.132 1.00 0.00 O ATOM 0 H SER A 5 15.923 17.377 18.227 1.00 0.00 H new ATOM 0 HA SER A 5 14.398 17.069 20.555 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.232 17.885 19.769 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.369 19.169 20.129 1.00 0.00 H new ATOM 0 HG SER A 5 12.236 19.530 18.144 1.00 0.00 H new ATOM 56 N ASN A 6 13.961 16.243 17.352 1.00 0.00 N ATOM 57 CA ASN A 6 13.816 15.184 16.403 1.00 0.00 C ATOM 58 C ASN A 6 14.951 14.224 16.523 1.00 0.00 C ATOM 59 O ASN A 6 16.059 14.710 16.301 1.00 0.00 O ATOM 60 CB ASN A 6 13.843 15.696 14.952 1.00 0.00 C ATOM 61 CG ASN A 6 12.539 16.435 14.685 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.463 15.956 15.043 1.00 0.00 O ATOM 63 ND2 ASN A 6 12.613 17.615 14.013 1.00 0.00 N ATOM 0 H ASN A 6 14.065 17.152 16.900 1.00 0.00 H new ATOM 0 HA ASN A 6 12.856 14.715 16.619 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.694 16.359 14.799 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.958 14.864 14.257 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.761 18.130 13.792 1.00 0.00 H new ATOM 0 HD22 ASN A 6 13.521 17.985 13.730 1.00 0.00 H new ATOM 70 N PRO A 7 14.884 12.953 16.787 1.00 0.00 N ATOM 71 CA PRO A 7 16.063 12.204 17.109 1.00 0.00 C ATOM 72 C PRO A 7 17.113 12.082 16.060 1.00 0.00 C ATOM 73 O PRO A 7 18.261 11.744 16.345 1.00 0.00 O ATOM 74 CB PRO A 7 15.560 10.791 17.395 1.00 0.00 C ATOM 75 CG PRO A 7 14.231 11.071 18.112 1.00 0.00 C ATOM 76 CD PRO A 7 13.710 12.297 17.344 1.00 0.00 C ATOM 0 HA PRO A 7 16.554 12.736 17.924 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.418 10.214 16.481 1.00 0.00 H new ATOM 0 HB3 PRO A 7 16.253 10.229 18.022 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.545 10.226 18.047 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.375 11.283 19.171 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.019 11.998 16.555 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.165 12.970 18.007 1.00 0.00 H new ATOM 84 N ALA A 8 16.717 12.311 14.795 1.00 0.00 N ATOM 85 CA ALA A 8 17.376 11.876 13.602 1.00 0.00 C ATOM 86 C ALA A 8 18.312 12.893 13.047 1.00 0.00 C ATOM 87 O ALA A 8 19.352 12.555 12.486 1.00 0.00 O ATOM 88 CB ALA A 8 16.345 11.412 12.558 1.00 0.00 C ATOM 0 H ALA A 8 15.870 12.842 14.592 1.00 0.00 H new ATOM 0 HA ALA A 8 18.000 11.024 13.872 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.862 11.084 11.656 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.763 10.584 12.964 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.678 12.238 12.313 1.00 0.00 H new ATOM 94 N CYS A 9 18.035 14.197 13.224 1.00 0.00 N ATOM 95 CA CYS A 9 18.994 15.212 12.917 1.00 0.00 C ATOM 96 C CYS A 9 19.915 15.358 14.079 1.00 0.00 C ATOM 97 O CYS A 9 21.120 15.524 13.900 1.00 0.00 O ATOM 98 CB CYS A 9 18.394 16.536 12.415 1.00 0.00 C ATOM 99 SG CYS A 9 19.619 17.849 12.144 1.00 0.00 S ATOM 0 H CYS A 9 17.146 14.549 13.580 1.00 0.00 H new ATOM 0 HA CYS A 9 19.569 14.889 12.049 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.863 16.351 11.481 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.656 16.885 13.137 1.00 0.00 H new ATOM 104 N ARG A 10 19.419 15.217 15.322 1.00 0.00 N ATOM 105 CA ARG A 10 20.191 15.175 16.525 1.00 0.00 C ATOM 106 C ARG A 10 21.319 14.204 16.441 1.00 0.00 C ATOM 107 O ARG A 10 22.477 14.619 16.442 1.00 0.00 O ATOM 108 CB ARG A 10 19.370 14.772 17.762 1.00 0.00 C ATOM 109 CG ARG A 10 20.098 15.040 19.081 1.00 0.00 C ATOM 110 CD ARG A 10 19.653 14.121 20.220 1.00 0.00 C ATOM 111 NE ARG A 10 20.502 14.465 21.396 1.00 0.00 N ATOM 112 CZ ARG A 10 20.347 13.920 22.638 1.00 0.00 C ATOM 113 NH1 ARG A 10 19.393 12.991 22.935 1.00 0.00 N ATOM 114 NH2 ARG A 10 21.150 14.356 23.653 1.00 0.00 N ATOM 0 H ARG A 10 18.418 15.127 15.496 1.00 0.00 H new ATOM 0 HA ARG A 10 20.557 16.196 16.633 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.426 15.318 17.758 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.125 13.712 17.698 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.170 14.921 18.926 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.932 16.076 19.375 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.597 14.268 20.447 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.777 13.074 19.945 1.00 0.00 H new ATOM 0 HE ARG A 10 21.246 15.151 21.264 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.750 12.670 22.211 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.322 12.617 23.881 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.850 15.076 23.476 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.050 13.961 24.588 1.00 0.00 H new ATOM 128 N THR A 11 21.063 12.894 16.276 1.00 0.00 N ATOM 129 CA THR A 11 22.016 11.828 16.281 1.00 0.00 C ATOM 130 C THR A 11 23.115 11.900 15.276 1.00 0.00 C ATOM 131 O THR A 11 24.132 11.214 15.358 1.00 0.00 O ATOM 132 CB THR A 11 21.312 10.509 16.145 1.00 0.00 C ATOM 133 OG1 THR A 11 22.111 9.373 16.438 1.00 0.00 O ATOM 134 CG2 THR A 11 20.718 10.308 14.741 1.00 0.00 C ATOM 0 H THR A 11 20.113 12.555 16.127 1.00 0.00 H new ATOM 0 HA THR A 11 22.515 11.934 17.244 1.00 0.00 H new ATOM 0 HB THR A 11 20.525 10.573 16.896 1.00 0.00 H new ATOM 0 HG1 THR A 11 23.033 9.539 16.151 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.219 9.340 14.692 1.00 0.00 H new ATOM 0 HG22 THR A 11 19.997 11.099 14.534 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.516 10.343 14.000 1.00 0.00 H new ATOM 142 N ASN A 12 22.950 12.791 14.284 1.00 0.00 N ATOM 143 CA ASN A 12 23.854 12.949 13.187 1.00 0.00 C ATOM 144 C ASN A 12 24.795 14.080 13.425 1.00 0.00 C ATOM 145 O ASN A 12 25.844 14.157 12.787 1.00 0.00 O ATOM 146 CB ASN A 12 23.134 13.073 11.833 1.00 0.00 C ATOM 147 CG ASN A 12 24.028 12.709 10.657 1.00 0.00 C ATOM 148 OD1 ASN A 12 24.733 11.549 10.748 1.00 0.00 O flip ATOM 149 ND2 ASN A 12 24.083 13.411 9.648 1.00 0.00 N flip ATOM 0 H ASN A 12 22.154 13.428 14.244 1.00 0.00 H new ATOM 0 HA ASN A 12 24.443 12.033 13.128 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.257 12.425 11.832 1.00 0.00 H new ATOM 0 HB3 ASN A 12 22.776 14.095 11.709 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.547 14.277 9.600 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.665 13.127 8.860 1.00 0.00 H new ATOM 156 N HIS A 13 24.508 15.001 14.362 1.00 0.00 N ATOM 157 CA HIS A 13 25.378 16.108 14.608 1.00 0.00 C ATOM 158 C HIS A 13 25.199 16.568 16.015 1.00 0.00 C ATOM 159 O HIS A 13 25.029 17.768 16.228 1.00 0.00 O ATOM 160 CB HIS A 13 25.136 17.123 13.478 1.00 0.00 C ATOM 161 CG HIS A 13 24.070 18.150 13.727 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.714 18.049 13.762 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 24.394 19.429 14.091 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.252 19.268 14.183 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 23.279 20.070 14.393 1.00 0.00 N flip ATOM 0 H HIS A 13 23.674 14.979 14.949 1.00 0.00 H new ATOM 0 HA HIS A 13 26.442 15.875 14.564 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.073 17.643 13.278 1.00 0.00 H new ATOM 0 HB3 HIS A 13 24.877 16.573 12.573 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.154 17.231 13.523 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.391 19.843 14.125 1.00 0.00 H new ATOM 0 HE1 HIS A 13 21.214 19.531 14.321 1.00 0.00 H new ATOM 174 N PRO A 14 25.208 15.794 17.058 1.00 0.00 N ATOM 175 CA PRO A 14 24.400 16.132 18.194 1.00 0.00 C ATOM 176 C PRO A 14 24.916 17.247 19.036 1.00 0.00 C ATOM 177 O PRO A 14 24.120 17.910 19.700 1.00 0.00 O ATOM 178 CB PRO A 14 24.334 14.865 19.045 1.00 0.00 C ATOM 179 CG PRO A 14 25.591 14.078 18.642 1.00 0.00 C ATOM 180 CD PRO A 14 25.673 14.417 17.144 1.00 0.00 C ATOM 0 HA PRO A 14 23.436 16.484 17.826 1.00 0.00 H new ATOM 0 HB2 PRO A 14 24.334 15.099 20.110 1.00 0.00 H new ATOM 0 HB3 PRO A 14 23.426 14.296 18.844 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.476 14.404 19.189 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.483 13.008 18.819 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.692 14.318 16.769 1.00 0.00 H new ATOM 0 HD3 PRO A 14 25.049 13.749 16.551 1.00 0.00 H new ATOM 188 N GLU A 15 26.235 17.513 19.015 1.00 0.00 N ATOM 189 CA GLU A 15 26.915 18.458 19.844 1.00 0.00 C ATOM 190 C GLU A 15 26.420 19.854 19.679 1.00 0.00 C ATOM 191 O GLU A 15 26.431 20.660 20.608 1.00 0.00 O ATOM 192 CB GLU A 15 28.446 18.342 19.762 1.00 0.00 C ATOM 193 CG GLU A 15 29.172 19.388 20.610 1.00 0.00 C ATOM 194 CD GLU A 15 30.684 19.228 20.643 1.00 0.00 C ATOM 195 OE1 GLU A 15 31.326 19.193 19.559 1.00 0.00 O ATOM 196 OE2 GLU A 15 31.258 19.195 21.764 1.00 0.00 O ATOM 0 H GLU A 15 26.868 17.034 18.374 1.00 0.00 H new ATOM 0 HA GLU A 15 26.657 18.183 20.867 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.747 17.346 20.087 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.757 18.446 18.723 1.00 0.00 H new ATOM 0 HG2 GLU A 15 28.932 20.380 20.227 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.791 19.340 21.630 1.00 0.00 H new ATOM 203 N VAL A 16 25.852 20.203 18.511 1.00 0.00 N ATOM 204 CA VAL A 16 25.314 21.505 18.264 1.00 0.00 C ATOM 205 C VAL A 16 23.956 21.654 18.857 1.00 0.00 C ATOM 206 O VAL A 16 23.561 22.742 19.272 1.00 0.00 O ATOM 207 CB VAL A 16 25.300 21.788 16.791 1.00 0.00 C ATOM 208 CG1 VAL A 16 24.638 23.131 16.441 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.760 21.817 16.306 1.00 0.00 C ATOM 0 H VAL A 16 25.764 19.566 17.720 1.00 0.00 H new ATOM 0 HA VAL A 16 25.957 22.239 18.749 1.00 0.00 H new ATOM 0 HB VAL A 16 24.715 21.008 16.304 1.00 0.00 H new ATOM 0 HG11 VAL A 16 24.660 23.277 15.361 1.00 0.00 H new ATOM 0 HG12 VAL A 16 23.604 23.128 16.786 1.00 0.00 H new ATOM 0 HG13 VAL A 16 25.180 23.942 16.927 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.784 22.021 15.236 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.304 22.598 16.837 1.00 0.00 H new ATOM 0 HG23 VAL A 16 27.228 20.852 16.502 1.00 0.00 H new ATOM 219 N CYS A 17 23.171 20.564 18.935 1.00 0.00 N ATOM 220 CA CYS A 17 21.773 20.642 19.227 1.00 0.00 C ATOM 221 C CYS A 17 21.405 20.174 20.593 1.00 0.00 C ATOM 222 O CYS A 17 20.855 20.973 21.350 1.00 0.00 O ATOM 223 CB CYS A 17 20.896 20.045 18.113 1.00 0.00 C ATOM 224 SG CYS A 17 19.738 21.264 17.425 1.00 0.00 S ATOM 0 H CYS A 17 23.512 19.613 18.793 1.00 0.00 H new ATOM 0 HA CYS A 17 21.547 21.708 19.243 1.00 0.00 H new ATOM 0 HB2 CYS A 17 21.534 19.662 17.316 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.336 19.197 18.508 1.00 0.00 H new ATOM 229 N ASP A 18 21.654 18.922 21.017 1.00 0.00 N ATOM 230 CA ASP A 18 21.122 18.443 22.255 1.00 0.00 C ATOM 231 C ASP A 18 21.939 17.226 22.665 1.00 0.00 C ATOM 232 O ASP A 18 22.165 17.018 23.886 1.00 0.00 O ATOM 233 CB ASP A 18 19.659 18.006 22.066 1.00 0.00 C ATOM 234 CG ASP A 18 18.947 17.806 23.396 1.00 0.00 C ATOM 235 OD1 ASP A 18 18.864 18.772 24.201 1.00 0.00 O ATOM 236 OD2 ASP A 18 18.440 16.682 23.656 1.00 0.00 O ATOM 237 OXT ASP A 18 22.363 16.429 21.787 1.00 0.00 O ATOM 0 H ASP A 18 22.220 18.245 20.506 1.00 0.00 H new ATOM 0 HA ASP A 18 21.166 19.228 23.009 1.00 0.00 H new ATOM 0 HB2 ASP A 18 19.129 18.757 21.481 1.00 0.00 H new ATOM 0 HB3 ASP A 18 19.629 17.078 21.495 1.00 0.00 H new TER 242 ASP A 18