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 : no HE2:sc= -1.55 X(o=-1.6,f=-1.4) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.588 K(o=-0.59,f=-1.6) USER MOD Single : A 11 THR OG1 : rot -42:sc= 0.0852 USER MOD Single : A 12 ASN : amide:sc= -0.0422 X(o=-0.042,f=0) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.377 19.270 17.533 1.00 0.00 N ATOM 36 CA CYS A 4 17.304 18.677 18.833 1.00 0.00 C ATOM 37 C CYS A 4 15.852 18.566 19.146 1.00 0.00 C ATOM 38 O CYS A 4 15.247 19.447 19.756 1.00 0.00 O ATOM 39 CB CYS A 4 17.992 19.532 19.911 1.00 0.00 C ATOM 40 SG CYS A 4 17.983 21.338 19.716 1.00 0.00 S ATOM 0 HA CYS A 4 17.816 17.715 18.831 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.525 19.299 20.868 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.031 19.210 19.977 1.00 0.00 H new ATOM 45 N SER A 5 15.206 17.478 18.689 1.00 0.00 N ATOM 46 CA SER A 5 13.787 17.331 18.760 1.00 0.00 C ATOM 47 C SER A 5 13.371 15.931 18.457 1.00 0.00 C ATOM 48 O SER A 5 12.839 15.246 19.328 1.00 0.00 O ATOM 49 CB SER A 5 13.025 18.323 17.867 1.00 0.00 C ATOM 50 OG SER A 5 13.552 18.410 16.552 1.00 0.00 O ATOM 0 H SER A 5 15.681 16.683 18.261 1.00 0.00 H new ATOM 0 HA SER A 5 13.517 17.566 19.790 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.978 18.023 17.813 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.051 19.310 18.328 1.00 0.00 H new ATOM 0 HG SER A 5 13.027 19.053 16.031 1.00 0.00 H new ATOM 56 N ASN A 6 13.621 15.423 17.238 1.00 0.00 N ATOM 57 CA ASN A 6 13.271 14.098 16.830 1.00 0.00 C ATOM 58 C ASN A 6 14.557 13.352 16.758 1.00 0.00 C ATOM 59 O ASN A 6 15.506 13.974 16.283 1.00 0.00 O ATOM 60 CB ASN A 6 12.589 14.107 15.451 1.00 0.00 C ATOM 61 CG ASN A 6 11.848 12.794 15.242 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.087 12.349 16.098 1.00 0.00 O ATOM 63 ND2 ASN A 6 12.103 12.114 14.091 1.00 0.00 N ATOM 0 H ASN A 6 14.087 15.958 16.505 1.00 0.00 H new ATOM 0 HA ASN A 6 12.568 13.642 17.527 1.00 0.00 H new ATOM 0 HB2 ASN A 6 11.894 14.944 15.383 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.333 14.246 14.667 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.658 11.212 13.922 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.739 12.507 13.397 1.00 0.00 H new ATOM 70 N PRO A 7 14.770 12.123 17.127 1.00 0.00 N ATOM 71 CA PRO A 7 16.096 11.595 17.262 1.00 0.00 C ATOM 72 C PRO A 7 16.822 11.312 15.990 1.00 0.00 C ATOM 73 O PRO A 7 17.870 10.670 16.018 1.00 0.00 O ATOM 74 CB PRO A 7 15.951 10.328 18.103 1.00 0.00 C ATOM 75 CG PRO A 7 14.497 9.888 17.869 1.00 0.00 C ATOM 76 CD PRO A 7 13.791 11.250 17.756 1.00 0.00 C ATOM 0 HA PRO A 7 16.721 12.358 17.727 1.00 0.00 H new ATOM 0 HB2 PRO A 7 16.656 9.558 17.789 1.00 0.00 H new ATOM 0 HB3 PRO A 7 16.143 10.525 19.158 1.00 0.00 H new ATOM 0 HG2 PRO A 7 14.388 9.291 16.964 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.110 9.290 18.694 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.883 11.177 17.157 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.497 11.626 18.736 1.00 0.00 H new ATOM 84 N ALA A 8 16.332 11.797 14.836 1.00 0.00 N ATOM 85 CA ALA A 8 16.811 11.489 13.524 1.00 0.00 C ATOM 86 C ALA A 8 17.700 12.546 12.965 1.00 0.00 C ATOM 87 O ALA A 8 18.731 12.218 12.379 1.00 0.00 O ATOM 88 CB ALA A 8 15.655 11.093 12.592 1.00 0.00 C ATOM 0 H ALA A 8 15.548 12.449 14.819 1.00 0.00 H new ATOM 0 HA ALA A 8 17.455 10.613 13.608 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.048 10.864 11.601 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.149 10.215 12.993 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.947 11.919 12.519 1.00 0.00 H new ATOM 94 N CYS A 9 17.425 13.850 13.148 1.00 0.00 N ATOM 95 CA CYS A 9 18.315 14.866 12.680 1.00 0.00 C ATOM 96 C CYS A 9 19.421 15.069 13.657 1.00 0.00 C ATOM 97 O CYS A 9 20.554 15.400 13.312 1.00 0.00 O ATOM 98 CB CYS A 9 17.641 16.199 12.316 1.00 0.00 C ATOM 99 SG CYS A 9 18.789 17.409 11.596 1.00 0.00 S ATOM 0 H CYS A 9 16.590 14.199 13.618 1.00 0.00 H new ATOM 0 HA CYS A 9 18.717 14.496 11.737 1.00 0.00 H new ATOM 0 HB2 CYS A 9 16.833 16.009 11.609 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.188 16.626 13.211 1.00 0.00 H new ATOM 0 HG CYS A 9 18.146 18.503 11.315 1.00 0.00 H new ATOM 104 N ARG A 10 19.144 14.840 14.954 1.00 0.00 N ATOM 105 CA ARG A 10 20.047 15.016 16.048 1.00 0.00 C ATOM 106 C ARG A 10 21.255 14.149 15.948 1.00 0.00 C ATOM 107 O ARG A 10 22.374 14.631 16.112 1.00 0.00 O ATOM 108 CB ARG A 10 19.394 14.611 17.381 1.00 0.00 C ATOM 109 CG ARG A 10 20.150 15.001 18.653 1.00 0.00 C ATOM 110 CD ARG A 10 19.705 14.117 19.820 1.00 0.00 C ATOM 111 NE ARG A 10 20.513 14.468 21.021 1.00 0.00 N ATOM 112 CZ ARG A 10 20.549 13.662 22.122 1.00 0.00 C ATOM 113 NH1 ARG A 10 19.655 12.649 22.327 1.00 0.00 N ATOM 114 NH2 ARG A 10 21.521 13.887 23.052 1.00 0.00 N ATOM 0 H ARG A 10 18.228 14.510 15.257 1.00 0.00 H new ATOM 0 HA ARG A 10 20.315 16.072 16.011 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.400 15.056 17.424 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.259 13.529 17.381 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.223 14.895 18.495 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.965 16.049 18.889 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.644 14.264 20.022 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.839 13.065 19.569 1.00 0.00 H new ATOM 0 HE ARG A 10 21.053 15.333 21.021 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.921 12.470 21.641 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.721 12.072 23.166 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.194 14.640 22.914 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.574 13.302 23.886 1.00 0.00 H new ATOM 128 N THR A 11 21.081 12.849 15.646 1.00 0.00 N ATOM 129 CA THR A 11 22.046 11.799 15.750 1.00 0.00 C ATOM 130 C THR A 11 23.282 11.980 14.938 1.00 0.00 C ATOM 131 O THR A 11 24.301 11.318 15.131 1.00 0.00 O ATOM 132 CB THR A 11 21.435 10.477 15.391 1.00 0.00 C ATOM 133 OG1 THR A 11 22.180 9.386 15.913 1.00 0.00 O ATOM 134 CG2 THR A 11 21.259 10.268 13.877 1.00 0.00 C ATOM 0 H THR A 11 20.186 12.505 15.299 1.00 0.00 H new ATOM 0 HA THR A 11 22.354 11.830 16.795 1.00 0.00 H new ATOM 0 HB THR A 11 20.446 10.504 15.848 1.00 0.00 H new ATOM 0 HG1 THR A 11 23.138 9.561 15.802 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.812 9.291 13.694 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.609 11.045 13.476 1.00 0.00 H new ATOM 0 HG23 THR A 11 22.231 10.319 13.387 1.00 0.00 H new ATOM 142 N ASN A 12 23.237 12.938 13.995 1.00 0.00 N ATOM 143 CA ASN A 12 24.265 13.174 13.030 1.00 0.00 C ATOM 144 C ASN A 12 25.155 14.284 13.472 1.00 0.00 C ATOM 145 O ASN A 12 26.279 14.425 12.990 1.00 0.00 O ATOM 146 CB ASN A 12 23.709 13.439 11.621 1.00 0.00 C ATOM 147 CG ASN A 12 23.085 12.157 11.089 1.00 0.00 C ATOM 148 OD1 ASN A 12 21.869 12.040 10.942 1.00 0.00 O ATOM 149 ND2 ASN A 12 23.943 11.154 10.762 1.00 0.00 N ATOM 0 H ASN A 12 22.448 13.577 13.901 1.00 0.00 H new ATOM 0 HA ASN A 12 24.853 12.259 12.963 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.965 14.235 11.653 1.00 0.00 H new ATOM 0 HB3 ASN A 12 24.507 13.774 10.958 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.583 10.278 10.384 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.947 11.278 10.894 1.00 0.00 H new ATOM 156 N HIS A 13 24.723 15.115 14.437 1.00 0.00 N ATOM 157 CA HIS A 13 25.531 16.142 15.019 1.00 0.00 C ATOM 158 C HIS A 13 25.007 16.498 16.366 1.00 0.00 C ATOM 159 O HIS A 13 24.530 17.627 16.467 1.00 0.00 O ATOM 160 CB HIS A 13 25.465 17.389 14.119 1.00 0.00 C ATOM 161 CG HIS A 13 24.111 17.617 13.514 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.908 17.686 14.167 1.00 0.00 N ATOM 163 CD2 HIS A 13 23.839 17.663 12.183 1.00 0.00 C ATOM 164 CE1 HIS A 13 21.946 17.735 13.265 1.00 0.00 C ATOM 165 NE2 HIS A 13 22.478 17.742 12.056 1.00 0.00 N ATOM 0 H HIS A 13 23.781 15.071 14.825 1.00 0.00 H new ATOM 0 HA HIS A 13 26.558 15.788 15.112 1.00 0.00 H new ATOM 0 HB2 HIS A 13 25.746 18.265 14.704 1.00 0.00 H new ATOM 0 HB3 HIS A 13 26.200 17.290 13.320 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.778 17.698 15.179 1.00 0.00 H new ATOM 0 HD2 HIS A 13 24.559 17.641 11.379 1.00 0.00 H new ATOM 0 HE1 HIS A 13 20.888 17.765 13.482 1.00 0.00 H new ATOM 174 N PRO A 14 24.987 15.751 17.430 1.00 0.00 N ATOM 175 CA PRO A 14 24.095 16.088 18.500 1.00 0.00 C ATOM 176 C PRO A 14 24.447 17.333 19.239 1.00 0.00 C ATOM 177 O PRO A 14 23.557 17.942 19.833 1.00 0.00 O ATOM 178 CB PRO A 14 24.090 14.899 19.457 1.00 0.00 C ATOM 179 CG PRO A 14 24.398 13.717 18.524 1.00 0.00 C ATOM 180 CD PRO A 14 25.355 14.344 17.498 1.00 0.00 C ATOM 0 HA PRO A 14 23.115 16.293 18.069 1.00 0.00 H new ATOM 0 HB2 PRO A 14 24.842 15.005 20.239 1.00 0.00 H new ATOM 0 HB3 PRO A 14 23.127 14.783 19.954 1.00 0.00 H new ATOM 0 HG2 PRO A 14 24.862 12.888 19.059 1.00 0.00 H new ATOM 0 HG3 PRO A 14 23.496 13.327 18.052 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.394 14.225 17.806 1.00 0.00 H new ATOM 0 HD3 PRO A 14 25.255 13.865 16.524 1.00 0.00 H new ATOM 188 N GLU A 15 25.721 17.763 19.203 1.00 0.00 N ATOM 189 CA GLU A 15 26.255 18.808 20.022 1.00 0.00 C ATOM 190 C GLU A 15 25.944 20.161 19.480 1.00 0.00 C ATOM 191 O GLU A 15 26.079 21.177 20.159 1.00 0.00 O ATOM 192 CB GLU A 15 27.764 18.662 20.272 1.00 0.00 C ATOM 193 CG GLU A 15 28.248 19.415 21.513 1.00 0.00 C ATOM 194 CD GLU A 15 29.762 19.438 21.663 1.00 0.00 C ATOM 195 OE1 GLU A 15 30.425 18.376 21.525 1.00 0.00 O ATOM 196 OE2 GLU A 15 30.316 20.527 21.970 1.00 0.00 O ATOM 0 H GLU A 15 26.414 17.362 18.571 1.00 0.00 H new ATOM 0 HA GLU A 15 25.756 18.705 20.986 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.007 17.605 20.379 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.307 19.027 19.400 1.00 0.00 H new ATOM 0 HG2 GLU A 15 27.880 20.440 21.471 1.00 0.00 H new ATOM 0 HG3 GLU A 15 27.811 18.955 22.399 1.00 0.00 H new ATOM 203 N VAL A 16 25.467 20.284 18.229 1.00 0.00 N ATOM 204 CA VAL A 16 25.119 21.554 17.669 1.00 0.00 C ATOM 205 C VAL A 16 23.806 22.013 18.201 1.00 0.00 C ATOM 206 O VAL A 16 23.500 23.204 18.237 1.00 0.00 O ATOM 207 CB VAL A 16 25.158 21.553 16.171 1.00 0.00 C ATOM 208 CG1 VAL A 16 25.164 22.993 15.632 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.457 20.863 15.720 1.00 0.00 C ATOM 0 H VAL A 16 25.321 19.495 17.599 1.00 0.00 H new ATOM 0 HA VAL A 16 25.878 22.272 17.980 1.00 0.00 H new ATOM 0 HB VAL A 16 24.280 21.031 15.791 1.00 0.00 H new ATOM 0 HG11 VAL A 16 25.192 22.974 14.543 1.00 0.00 H new ATOM 0 HG12 VAL A 16 24.262 23.509 15.962 1.00 0.00 H new ATOM 0 HG13 VAL A 16 26.041 23.519 16.009 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.504 20.852 14.631 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.314 21.408 16.115 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.474 19.839 16.094 1.00 0.00 H new ATOM 219 N CYS A 17 22.982 21.069 18.688 1.00 0.00 N ATOM 220 CA CYS A 17 21.663 21.360 19.159 1.00 0.00 C ATOM 221 C CYS A 17 21.373 21.020 20.581 1.00 0.00 C ATOM 222 O CYS A 17 20.871 21.909 21.267 1.00 0.00 O ATOM 223 CB CYS A 17 20.611 20.788 18.194 1.00 0.00 C ATOM 224 SG CYS A 17 19.089 21.771 18.071 1.00 0.00 S ATOM 0 H CYS A 17 23.236 20.084 18.756 1.00 0.00 H new ATOM 0 HA CYS A 17 21.604 22.448 19.163 1.00 0.00 H new ATOM 0 HB2 CYS A 17 21.055 20.703 17.202 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.352 19.779 18.515 1.00 0.00 H new