USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 Set 1.1: A 9 CYS SG : rot -18:sc= 0.0503 USER MOD Set 1.2: A 13 HIS :FLIP no HE2:sc= -0.906! C(o=-4.3!,f=-0.86!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 11 THR OG1 : rot -37:sc= 0.0661 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.197 19.259 17.641 1.00 0.00 N ATOM 36 CA CYS A 4 16.975 18.597 18.888 1.00 0.00 C ATOM 37 C CYS A 4 15.523 18.363 19.120 1.00 0.00 C ATOM 38 O CYS A 4 14.905 19.016 19.960 1.00 0.00 O ATOM 39 CB CYS A 4 17.584 19.281 20.125 1.00 0.00 C ATOM 40 SG CYS A 4 19.296 18.800 20.495 1.00 0.00 S ATOM 0 HA CYS A 4 17.509 17.653 18.779 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.548 20.361 19.981 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.962 19.054 20.991 1.00 0.00 H new ATOM 45 N SER A 5 14.912 17.419 18.383 1.00 0.00 N ATOM 46 CA SER A 5 13.556 17.005 18.570 1.00 0.00 C ATOM 47 C SER A 5 13.246 15.807 17.740 1.00 0.00 C ATOM 48 O SER A 5 12.787 14.781 18.240 1.00 0.00 O ATOM 49 CB SER A 5 12.486 18.080 18.318 1.00 0.00 C ATOM 50 OG SER A 5 12.557 18.650 17.018 1.00 0.00 O ATOM 0 H SER A 5 15.382 16.924 17.625 1.00 0.00 H new ATOM 0 HA SER A 5 13.501 16.774 19.634 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.499 17.641 18.461 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.594 18.871 19.060 1.00 0.00 H new ATOM 0 HG SER A 5 11.852 19.324 16.917 1.00 0.00 H new ATOM 56 N ASN A 6 13.506 15.874 16.423 1.00 0.00 N ATOM 57 CA ASN A 6 13.473 14.766 15.519 1.00 0.00 C ATOM 58 C ASN A 6 14.614 13.854 15.815 1.00 0.00 C ATOM 59 O ASN A 6 15.725 14.342 15.611 1.00 0.00 O ATOM 60 CB ASN A 6 13.590 15.208 14.051 1.00 0.00 C ATOM 61 CG ASN A 6 12.277 15.877 13.668 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.247 15.216 13.554 1.00 0.00 O ATOM 63 ND2 ASN A 6 12.296 17.220 13.456 1.00 0.00 N ATOM 0 H ASN A 6 13.753 16.750 15.963 1.00 0.00 H new ATOM 0 HA ASN A 6 12.514 14.267 15.657 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.424 15.899 13.924 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.786 14.351 13.407 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.439 17.707 13.194 1.00 0.00 H new ATOM 0 HD22 ASN A 6 13.167 17.740 13.559 1.00 0.00 H new ATOM 70 N PRO A 7 14.558 12.642 16.281 1.00 0.00 N ATOM 71 CA PRO A 7 15.691 12.026 16.908 1.00 0.00 C ATOM 72 C PRO A 7 16.804 11.636 15.996 1.00 0.00 C ATOM 73 O PRO A 7 17.830 11.134 16.450 1.00 0.00 O ATOM 74 CB PRO A 7 15.147 10.793 17.624 1.00 0.00 C ATOM 75 CG PRO A 7 13.835 10.481 16.886 1.00 0.00 C ATOM 76 CD PRO A 7 13.341 11.904 16.580 1.00 0.00 C ATOM 0 HA PRO A 7 16.149 12.759 17.572 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.845 9.958 17.567 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.972 10.990 18.682 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.997 9.895 15.981 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.133 9.923 17.506 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.651 11.914 15.737 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.812 12.334 17.430 1.00 0.00 H new ATOM 84 N ALA A 8 16.654 11.851 14.675 1.00 0.00 N ATOM 85 CA ALA A 8 17.491 11.336 13.636 1.00 0.00 C ATOM 86 C ALA A 8 18.393 12.372 13.056 1.00 0.00 C ATOM 87 O ALA A 8 19.508 12.047 12.654 1.00 0.00 O ATOM 88 CB ALA A 8 16.653 10.642 12.549 1.00 0.00 C ATOM 0 H ALA A 8 15.894 12.425 14.310 1.00 0.00 H new ATOM 0 HA ALA A 8 18.141 10.589 14.093 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.313 10.259 11.770 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.096 9.816 12.991 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.956 11.358 12.114 1.00 0.00 H new ATOM 94 N CYS A 9 18.011 13.661 13.042 1.00 0.00 N ATOM 95 CA CYS A 9 18.926 14.711 12.718 1.00 0.00 C ATOM 96 C CYS A 9 19.836 14.908 13.882 1.00 0.00 C ATOM 97 O CYS A 9 21.029 15.167 13.728 1.00 0.00 O ATOM 98 CB CYS A 9 18.308 16.040 12.252 1.00 0.00 C ATOM 99 SG CYS A 9 19.527 17.346 11.924 1.00 0.00 S ATOM 0 H CYS A 9 17.065 13.977 13.256 1.00 0.00 H new ATOM 0 HA CYS A 9 19.468 14.381 11.832 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.729 15.862 11.346 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.610 16.391 13.012 1.00 0.00 H new ATOM 0 HG CYS A 9 20.652 17.045 12.502 1.00 0.00 H new ATOM 104 N ARG A 10 19.311 14.732 15.109 1.00 0.00 N ATOM 105 CA ARG A 10 20.025 14.885 16.338 1.00 0.00 C ATOM 106 C ARG A 10 21.164 13.927 16.417 1.00 0.00 C ATOM 107 O ARG A 10 22.321 14.332 16.507 1.00 0.00 O ATOM 108 CB ARG A 10 19.144 14.622 17.570 1.00 0.00 C ATOM 109 CG ARG A 10 19.789 15.190 18.837 1.00 0.00 C ATOM 110 CD ARG A 10 18.969 15.021 20.117 1.00 0.00 C ATOM 111 NE ARG A 10 19.942 14.975 21.243 1.00 0.00 N ATOM 112 CZ ARG A 10 20.342 13.834 21.878 1.00 0.00 C ATOM 113 NH1 ARG A 10 19.759 12.617 21.669 1.00 0.00 N ATOM 114 NH2 ARG A 10 21.397 13.933 22.738 1.00 0.00 N ATOM 0 H ARG A 10 18.336 14.469 15.249 1.00 0.00 H new ATOM 0 HA ARG A 10 20.371 15.919 16.344 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.163 15.074 17.423 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.987 13.550 17.687 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.757 14.710 18.979 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.979 16.252 18.684 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.271 15.849 20.242 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.376 14.107 20.080 1.00 0.00 H new ATOM 0 HE ARG A 10 20.338 15.859 21.563 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.985 12.529 21.011 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.098 11.796 22.171 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.853 14.834 22.885 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.730 13.106 23.234 1.00 0.00 H new ATOM 128 N THR A 11 20.904 12.610 16.319 1.00 0.00 N ATOM 129 CA THR A 11 21.841 11.541 16.477 1.00 0.00 C ATOM 130 C THR A 11 22.926 11.478 15.457 1.00 0.00 C ATOM 131 O THR A 11 23.869 10.693 15.530 1.00 0.00 O ATOM 132 CB THR A 11 21.136 10.217 16.493 1.00 0.00 C ATOM 133 OG1 THR A 11 21.877 9.206 17.161 1.00 0.00 O ATOM 134 CG2 THR A 11 20.763 9.683 15.100 1.00 0.00 C ATOM 0 H THR A 11 19.965 12.268 16.113 1.00 0.00 H new ATOM 0 HA THR A 11 22.324 11.757 17.430 1.00 0.00 H new ATOM 0 HB THR A 11 20.218 10.433 17.040 1.00 0.00 H new ATOM 0 HG1 THR A 11 22.832 9.320 16.970 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.257 8.723 15.202 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.100 10.392 14.604 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.667 9.556 14.505 1.00 0.00 H new ATOM 142 N ASN A 12 22.838 12.369 14.453 1.00 0.00 N ATOM 143 CA ASN A 12 23.774 12.446 13.374 1.00 0.00 C ATOM 144 C ASN A 12 24.883 13.358 13.768 1.00 0.00 C ATOM 145 O ASN A 12 25.985 13.267 13.229 1.00 0.00 O ATOM 146 CB ASN A 12 23.133 12.889 12.049 1.00 0.00 C ATOM 147 CG ASN A 12 24.027 12.600 10.852 1.00 0.00 C ATOM 148 OD1 ASN A 12 24.585 13.500 10.228 1.00 0.00 O ATOM 149 ND2 ASN A 12 24.147 11.295 10.483 1.00 0.00 N ATOM 0 H ASN A 12 22.090 13.059 14.390 1.00 0.00 H new ATOM 0 HA ASN A 12 24.160 11.444 13.188 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.179 12.377 11.920 1.00 0.00 H new ATOM 0 HB3 ASN A 12 22.918 13.957 12.090 1.00 0.00 H new ATOM 0 HD21 ASN A 12 24.711 11.044 9.671 1.00 0.00 H new ATOM 0 HD22 ASN A 12 23.673 10.568 11.019 1.00 0.00 H new ATOM 156 N HIS A 13 24.649 14.309 14.691 1.00 0.00 N ATOM 157 CA HIS A 13 25.492 15.459 14.792 1.00 0.00 C ATOM 158 C HIS A 13 25.173 16.245 16.016 1.00 0.00 C ATOM 159 O HIS A 13 25.043 17.463 15.906 1.00 0.00 O ATOM 160 CB HIS A 13 25.299 16.241 13.481 1.00 0.00 C ATOM 161 CG HIS A 13 24.207 17.267 13.445 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.939 17.320 13.939 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 24.571 18.546 13.118 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.581 18.642 13.939 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 23.585 19.354 13.458 1.00 0.00 N flip ATOM 0 H HIS A 13 23.882 14.282 15.363 1.00 0.00 H new ATOM 0 HA HIS A 13 26.544 15.197 14.906 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.239 16.741 13.245 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.112 15.521 12.684 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.369 16.532 14.248 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.504 18.842 12.661 1.00 0.00 H new ATOM 0 HE1 HIS A 13 21.634 19.037 14.276 1.00 0.00 H new ATOM 174 N PRO A 14 24.987 15.745 17.202 1.00 0.00 N ATOM 175 CA PRO A 14 24.079 16.382 18.112 1.00 0.00 C ATOM 176 C PRO A 14 24.587 17.612 18.783 1.00 0.00 C ATOM 177 O PRO A 14 23.801 18.302 19.429 1.00 0.00 O ATOM 178 CB PRO A 14 23.812 15.323 19.180 1.00 0.00 C ATOM 179 CG PRO A 14 25.086 14.463 19.177 1.00 0.00 C ATOM 180 CD PRO A 14 25.433 14.446 17.680 1.00 0.00 C ATOM 0 HA PRO A 14 23.209 16.722 17.551 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.638 15.776 20.156 1.00 0.00 H new ATOM 0 HB3 PRO A 14 22.929 14.730 18.942 1.00 0.00 H new ATOM 0 HG2 PRO A 14 25.881 14.904 19.778 1.00 0.00 H new ATOM 0 HG3 PRO A 14 24.907 13.462 19.569 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.502 14.307 17.519 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.924 13.633 17.161 1.00 0.00 H new ATOM 188 N GLU A 15 25.884 17.949 18.671 1.00 0.00 N ATOM 189 CA GLU A 15 26.510 19.030 19.365 1.00 0.00 C ATOM 190 C GLU A 15 26.087 20.362 18.851 1.00 0.00 C ATOM 191 O GLU A 15 26.271 21.399 19.488 1.00 0.00 O ATOM 192 CB GLU A 15 28.041 18.890 19.389 1.00 0.00 C ATOM 193 CG GLU A 15 28.827 19.877 20.256 1.00 0.00 C ATOM 194 CD GLU A 15 28.536 19.747 21.745 1.00 0.00 C ATOM 195 OE1 GLU A 15 28.712 18.640 22.321 1.00 0.00 O ATOM 196 OE2 GLU A 15 28.135 20.758 22.381 1.00 0.00 O ATOM 0 H GLU A 15 26.528 17.441 18.065 1.00 0.00 H new ATOM 0 HA GLU A 15 26.164 18.971 20.397 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.281 17.881 19.725 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.403 18.979 18.365 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.893 19.726 20.088 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.595 20.893 19.936 1.00 0.00 H new ATOM 203 N VAL A 16 25.397 20.411 17.697 1.00 0.00 N ATOM 204 CA VAL A 16 24.863 21.607 17.124 1.00 0.00 C ATOM 205 C VAL A 16 23.498 21.898 17.646 1.00 0.00 C ATOM 206 O VAL A 16 22.827 22.842 17.229 1.00 0.00 O ATOM 207 CB VAL A 16 24.902 21.543 15.627 1.00 0.00 C ATOM 208 CG1 VAL A 16 24.815 22.939 14.985 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.211 20.893 15.151 1.00 0.00 C ATOM 0 H VAL A 16 25.203 19.579 17.139 1.00 0.00 H new ATOM 0 HA VAL A 16 25.494 22.443 17.427 1.00 0.00 H new ATOM 0 HB VAL A 16 24.039 20.952 15.322 1.00 0.00 H new ATOM 0 HG11 VAL A 16 24.847 22.843 13.900 1.00 0.00 H new ATOM 0 HG12 VAL A 16 23.881 23.417 15.280 1.00 0.00 H new ATOM 0 HG13 VAL A 16 25.655 23.547 15.320 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.223 20.854 14.062 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.058 21.482 15.503 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.281 19.881 15.551 1.00 0.00 H new ATOM 219 N CYS A 17 23.007 21.136 18.639 1.00 0.00 N ATOM 220 CA CYS A 17 21.808 21.488 19.334 1.00 0.00 C ATOM 221 C CYS A 17 21.861 21.295 20.811 1.00 0.00 C ATOM 222 O CYS A 17 21.562 22.258 21.515 1.00 0.00 O ATOM 223 CB CYS A 17 20.580 20.834 18.679 1.00 0.00 C ATOM 224 SG CYS A 17 20.420 19.030 18.821 1.00 0.00 S ATOM 0 H CYS A 17 23.443 20.272 18.962 1.00 0.00 H new ATOM 0 HA CYS A 17 21.706 22.568 19.228 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.687 21.287 19.110 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.587 21.089 17.619 1.00 0.00 H new