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 180:sc= 0 USER MOD Set 1.2: A 13 HIS :FLIP no HE2:sc= -1.15! C(o=-2.8!,f=-1.2!) 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) USER MOD Single : A 11 THR OG1 : rot 149:sc= 0.217 USER MOD Single : A 12 ASN : amide:sc= -0.0171 X(o=-0.017,f=-0.0012) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.334 19.305 17.647 1.00 0.00 N ATOM 36 CA CYS A 4 17.047 18.624 18.872 1.00 0.00 C ATOM 37 C CYS A 4 15.564 18.531 18.996 1.00 0.00 C ATOM 38 O CYS A 4 14.945 19.215 19.810 1.00 0.00 O ATOM 39 CB CYS A 4 17.601 19.288 20.143 1.00 0.00 C ATOM 40 SG CYS A 4 19.312 18.821 20.532 1.00 0.00 S ATOM 0 HA CYS A 4 17.544 17.656 18.811 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.548 20.371 20.028 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.962 19.025 20.986 1.00 0.00 H new ATOM 45 N SER A 5 14.919 17.689 18.170 1.00 0.00 N ATOM 46 CA SER A 5 13.501 17.515 18.212 1.00 0.00 C ATOM 47 C SER A 5 13.104 16.215 17.600 1.00 0.00 C ATOM 48 O SER A 5 12.513 15.376 18.276 1.00 0.00 O ATOM 49 CB SER A 5 12.692 18.666 17.591 1.00 0.00 C ATOM 50 OG SER A 5 13.107 18.969 16.267 1.00 0.00 O ATOM 0 H SER A 5 15.388 17.121 17.464 1.00 0.00 H new ATOM 0 HA SER A 5 13.250 17.517 19.273 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.635 18.401 17.585 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.795 19.555 18.213 1.00 0.00 H new ATOM 0 HG SER A 5 12.564 19.704 15.914 1.00 0.00 H new ATOM 56 N ASN A 6 13.427 15.954 16.321 1.00 0.00 N ATOM 57 CA ASN A 6 13.242 14.676 15.704 1.00 0.00 C ATOM 58 C ASN A 6 14.420 13.845 16.080 1.00 0.00 C ATOM 59 O ASN A 6 15.502 14.296 15.708 1.00 0.00 O ATOM 60 CB ASN A 6 13.173 14.756 14.170 1.00 0.00 C ATOM 61 CG ASN A 6 11.913 15.514 13.779 1.00 0.00 C ATOM 62 OD1 ASN A 6 10.839 14.934 13.629 1.00 0.00 O ATOM 63 ND2 ASN A 6 12.031 16.855 13.580 1.00 0.00 N ATOM 0 H ASN A 6 13.829 16.653 15.696 1.00 0.00 H new ATOM 0 HA ASN A 6 12.295 14.257 16.044 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.055 15.261 13.778 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.161 13.755 13.739 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.217 17.403 13.300 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.933 17.313 13.711 1.00 0.00 H new ATOM 70 N PRO A 7 14.423 12.723 16.736 1.00 0.00 N ATOM 71 CA PRO A 7 15.645 12.080 17.125 1.00 0.00 C ATOM 72 C PRO A 7 16.317 11.306 16.043 1.00 0.00 C ATOM 73 O PRO A 7 16.771 10.181 16.253 1.00 0.00 O ATOM 74 CB PRO A 7 15.267 11.209 18.320 1.00 0.00 C ATOM 75 CG PRO A 7 13.802 10.842 18.035 1.00 0.00 C ATOM 76 CD PRO A 7 13.290 12.174 17.463 1.00 0.00 C ATOM 0 HA PRO A 7 16.399 12.826 17.374 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.898 10.323 18.389 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.372 11.749 19.261 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.710 10.022 17.323 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.266 10.543 18.936 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.435 12.020 16.805 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.965 12.847 18.256 1.00 0.00 H new ATOM 84 N ALA A 8 16.454 11.930 14.859 1.00 0.00 N ATOM 85 CA ALA A 8 17.230 11.520 13.730 1.00 0.00 C ATOM 86 C ALA A 8 18.256 12.528 13.341 1.00 0.00 C ATOM 87 O ALA A 8 19.399 12.149 13.088 1.00 0.00 O ATOM 88 CB ALA A 8 16.321 11.074 12.574 1.00 0.00 C ATOM 0 H ALA A 8 15.971 12.810 14.677 1.00 0.00 H new ATOM 0 HA ALA A 8 17.810 10.644 14.021 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.934 10.767 11.727 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.704 10.236 12.899 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.679 11.903 12.276 1.00 0.00 H new ATOM 94 N CYS A 9 17.971 13.841 13.305 1.00 0.00 N ATOM 95 CA CYS A 9 18.937 14.838 12.967 1.00 0.00 C ATOM 96 C CYS A 9 19.908 15.034 14.079 1.00 0.00 C ATOM 97 O CYS A 9 21.092 15.286 13.860 1.00 0.00 O ATOM 98 CB CYS A 9 18.364 16.192 12.514 1.00 0.00 C ATOM 99 SG CYS A 9 19.595 17.446 12.063 1.00 0.00 S ATOM 0 H CYS A 9 17.047 14.219 13.516 1.00 0.00 H new ATOM 0 HA CYS A 9 19.443 14.438 12.088 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.712 16.023 11.657 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.741 16.590 13.315 1.00 0.00 H new ATOM 0 HG CYS A 9 18.989 18.537 11.699 1.00 0.00 H new ATOM 104 N ARG A 10 19.455 14.865 15.334 1.00 0.00 N ATOM 105 CA ARG A 10 20.254 14.973 16.514 1.00 0.00 C ATOM 106 C ARG A 10 21.379 13.996 16.461 1.00 0.00 C ATOM 107 O ARG A 10 22.551 14.365 16.487 1.00 0.00 O ATOM 108 CB ARG A 10 19.475 14.652 17.801 1.00 0.00 C ATOM 109 CG ARG A 10 20.116 15.262 19.050 1.00 0.00 C ATOM 110 CD ARG A 10 19.233 15.076 20.286 1.00 0.00 C ATOM 111 NE ARG A 10 19.888 15.768 21.431 1.00 0.00 N ATOM 112 CZ ARG A 10 19.356 15.805 22.688 1.00 0.00 C ATOM 113 NH1 ARG A 10 18.164 15.219 23.007 1.00 0.00 N ATOM 114 NH2 ARG A 10 20.069 16.453 23.655 1.00 0.00 N ATOM 0 H ARG A 10 18.480 14.641 15.535 1.00 0.00 H new ATOM 0 HA ARG A 10 20.596 16.007 16.541 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.454 15.022 17.704 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.412 13.571 17.922 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.088 14.799 19.224 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.294 16.325 18.886 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.240 15.489 20.110 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.104 14.016 20.505 1.00 0.00 H new ATOM 0 HE ARG A 10 20.779 16.238 21.268 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.630 14.726 22.291 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.808 15.274 23.961 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.963 16.886 23.425 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.707 16.504 24.607 1.00 0.00 H new ATOM 128 N THR A 11 21.045 12.704 16.288 1.00 0.00 N ATOM 129 CA THR A 11 21.842 11.516 16.295 1.00 0.00 C ATOM 130 C THR A 11 22.948 11.450 15.299 1.00 0.00 C ATOM 131 O THR A 11 23.724 10.498 15.241 1.00 0.00 O ATOM 132 CB THR A 11 20.960 10.323 16.071 1.00 0.00 C ATOM 133 OG1 THR A 11 19.637 10.588 16.515 1.00 0.00 O ATOM 134 CG2 THR A 11 21.452 9.121 16.895 1.00 0.00 C ATOM 0 H THR A 11 20.068 12.464 16.118 1.00 0.00 H new ATOM 0 HA THR A 11 22.321 11.527 17.274 1.00 0.00 H new ATOM 0 HB THR A 11 20.985 10.109 15.003 1.00 0.00 H new ATOM 0 HG1 THR A 11 19.001 10.085 15.965 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.799 8.267 16.718 1.00 0.00 H new ATOM 0 HG22 THR A 11 22.469 8.868 16.597 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.437 9.376 17.955 1.00 0.00 H new ATOM 142 N ASN A 12 23.081 12.483 14.448 1.00 0.00 N ATOM 143 CA ASN A 12 24.094 12.587 13.445 1.00 0.00 C ATOM 144 C ASN A 12 25.046 13.703 13.707 1.00 0.00 C ATOM 145 O ASN A 12 26.137 13.716 13.140 1.00 0.00 O ATOM 146 CB ASN A 12 23.457 12.725 12.053 1.00 0.00 C ATOM 147 CG ASN A 12 24.437 12.453 10.921 1.00 0.00 C ATOM 148 OD1 ASN A 12 24.635 13.306 10.058 1.00 0.00 O ATOM 149 ND2 ASN A 12 25.041 11.235 10.884 1.00 0.00 N ATOM 0 H ASN A 12 22.451 13.285 14.461 1.00 0.00 H new ATOM 0 HA ASN A 12 24.676 11.666 13.479 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.618 12.034 11.973 1.00 0.00 H new ATOM 0 HB3 ASN A 12 23.053 13.731 11.943 1.00 0.00 H new ATOM 0 HD21 ASN A 12 25.681 11.006 10.124 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.854 10.551 11.617 1.00 0.00 H new ATOM 156 N HIS A 13 24.724 14.700 14.550 1.00 0.00 N ATOM 157 CA HIS A 13 25.547 15.862 14.686 1.00 0.00 C ATOM 158 C HIS A 13 25.233 16.562 15.963 1.00 0.00 C ATOM 159 O HIS A 13 25.079 17.782 15.942 1.00 0.00 O ATOM 160 CB HIS A 13 25.369 16.685 13.399 1.00 0.00 C ATOM 161 CG HIS A 13 24.312 17.748 13.395 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.954 17.675 13.433 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 24.658 19.072 13.454 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.509 18.965 13.550 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 23.550 19.776 13.588 1.00 0.00 N flip ATOM 0 H HIS A 13 23.891 14.702 15.139 1.00 0.00 H new ATOM 0 HA HIS A 13 26.609 15.635 14.774 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.323 17.159 13.169 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.153 15.993 12.585 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.383 16.831 13.384 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.661 19.470 13.400 1.00 0.00 H new ATOM 0 HE1 HIS A 13 21.474 19.269 13.603 1.00 0.00 H new ATOM 174 N PRO A 14 25.101 15.982 17.119 1.00 0.00 N ATOM 175 CA PRO A 14 24.189 16.511 18.090 1.00 0.00 C ATOM 176 C PRO A 14 24.634 17.743 18.798 1.00 0.00 C ATOM 177 O PRO A 14 23.792 18.447 19.352 1.00 0.00 O ATOM 178 CB PRO A 14 24.035 15.405 19.131 1.00 0.00 C ATOM 179 CG PRO A 14 25.352 14.618 19.025 1.00 0.00 C ATOM 180 CD PRO A 14 25.582 14.664 17.506 1.00 0.00 C ATOM 0 HA PRO A 14 23.278 16.801 17.566 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.892 15.814 20.131 1.00 0.00 H new ATOM 0 HB3 PRO A 14 23.173 14.773 18.919 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.162 15.088 19.582 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.258 13.599 19.400 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.635 14.534 17.257 1.00 0.00 H new ATOM 0 HD3 PRO A 14 25.034 13.873 16.995 1.00 0.00 H new ATOM 188 N GLU A 15 25.943 18.058 18.795 1.00 0.00 N ATOM 189 CA GLU A 15 26.572 19.060 19.598 1.00 0.00 C ATOM 190 C GLU A 15 26.182 20.443 19.205 1.00 0.00 C ATOM 191 O GLU A 15 26.349 21.402 19.957 1.00 0.00 O ATOM 192 CB GLU A 15 28.094 18.855 19.661 1.00 0.00 C ATOM 193 CG GLU A 15 28.889 19.736 20.626 1.00 0.00 C ATOM 194 CD GLU A 15 28.501 19.625 22.093 1.00 0.00 C ATOM 195 OE1 GLU A 15 27.987 18.564 22.541 1.00 0.00 O ATOM 196 OE2 GLU A 15 28.736 20.618 22.830 1.00 0.00 O ATOM 0 H GLU A 15 26.607 17.577 18.188 1.00 0.00 H new ATOM 0 HA GLU A 15 26.198 18.938 20.615 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.282 17.814 19.924 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.495 19.008 18.659 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.946 19.488 20.529 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.776 20.775 20.317 1.00 0.00 H new ATOM 203 N VAL A 16 25.546 20.598 18.030 1.00 0.00 N ATOM 204 CA VAL A 16 25.031 21.839 17.542 1.00 0.00 C ATOM 205 C VAL A 16 23.741 22.215 18.186 1.00 0.00 C ATOM 206 O VAL A 16 23.363 23.385 18.202 1.00 0.00 O ATOM 207 CB VAL A 16 24.889 21.782 16.049 1.00 0.00 C ATOM 208 CG1 VAL A 16 24.611 23.183 15.478 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.209 21.268 15.448 1.00 0.00 C ATOM 0 H VAL A 16 25.383 19.820 17.390 1.00 0.00 H new ATOM 0 HA VAL A 16 25.746 22.618 17.806 1.00 0.00 H new ATOM 0 HB VAL A 16 24.059 21.121 15.798 1.00 0.00 H new ATOM 0 HG11 VAL A 16 24.511 23.121 14.394 1.00 0.00 H new ATOM 0 HG12 VAL A 16 23.688 23.574 15.906 1.00 0.00 H new ATOM 0 HG13 VAL A 16 25.437 23.849 15.729 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.121 21.221 14.363 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.019 21.945 15.717 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.423 20.273 15.838 1.00 0.00 H new ATOM 219 N CYS A 17 23.010 21.251 18.775 1.00 0.00 N ATOM 220 CA CYS A 17 21.809 21.508 19.506 1.00 0.00 C ATOM 221 C CYS A 17 21.937 21.136 20.944 1.00 0.00 C ATOM 222 O CYS A 17 21.764 22.028 21.774 1.00 0.00 O ATOM 223 CB CYS A 17 20.606 20.886 18.777 1.00 0.00 C ATOM 224 SG CYS A 17 20.433 19.080 18.860 1.00 0.00 S ATOM 0 H CYS A 17 23.263 20.263 18.741 1.00 0.00 H new ATOM 0 HA CYS A 17 21.624 22.582 19.533 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.697 21.332 19.182 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.661 21.173 17.727 1.00 0.00 H new