USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 : X 3 CYS SG : rot 180:sc= 0 USER MOD Single : X 4 SER OG : rot 180:sc= 0 USER MOD Single : X 9 ASN : amide:sc= -1.45! C(o=-1.5!,f=-4.5!) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= -0.418 K(o=-0.42,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 2.086 -0.614 -1.380 1.00 0.00 N ATOM 27 CA CYS X 3 2.163 0.289 -0.235 1.00 0.00 C ATOM 28 C CYS X 3 2.679 1.666 -0.645 1.00 0.00 C ATOM 29 O CYS X 3 2.562 2.633 0.104 1.00 0.00 O ATOM 30 CB CYS X 3 3.062 -0.313 0.841 1.00 0.00 C ATOM 31 SG CYS X 3 2.657 -2.041 1.250 1.00 0.00 S ATOM 0 HA CYS X 3 1.157 0.417 0.165 1.00 0.00 H new ATOM 0 HB2 CYS X 3 4.098 -0.261 0.507 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.988 0.292 1.745 1.00 0.00 H new ATOM 0 HG CYS X 3 3.470 -2.471 2.169 1.00 0.00 H new ATOM 36 N SER X 4 3.248 1.746 -1.844 1.00 0.00 N ATOM 37 CA SER X 4 3.773 3.002 -2.364 1.00 0.00 C ATOM 38 C SER X 4 2.645 4.023 -2.527 1.00 0.00 C ATOM 39 O SER X 4 2.877 5.230 -2.492 1.00 0.00 O ATOM 40 CB SER X 4 4.477 2.765 -3.704 1.00 0.00 C ATOM 41 OG SER X 4 5.057 3.956 -4.204 1.00 0.00 O ATOM 0 H SER X 4 3.357 0.952 -2.475 1.00 0.00 H new ATOM 0 HA SER X 4 4.498 3.399 -1.654 1.00 0.00 H new ATOM 0 HB2 SER X 4 5.250 2.007 -3.581 1.00 0.00 H new ATOM 0 HB3 SER X 4 3.761 2.376 -4.428 1.00 0.00 H new ATOM 0 HG SER X 4 5.499 3.771 -5.059 1.00 0.00 H new ATOM 47 N ASP X 5 1.426 3.522 -2.695 1.00 0.00 N ATOM 48 CA ASP X 5 0.252 4.372 -2.847 1.00 0.00 C ATOM 49 C ASP X 5 -0.381 4.616 -1.480 1.00 0.00 C ATOM 50 O ASP X 5 -0.893 3.687 -0.853 1.00 0.00 O ATOM 51 CB ASP X 5 -0.746 3.700 -3.802 1.00 0.00 C ATOM 52 CG ASP X 5 -1.992 4.523 -4.098 1.00 0.00 C ATOM 53 OD1 ASP X 5 -2.234 5.541 -3.423 1.00 0.00 O ATOM 54 OD2 ASP X 5 -2.751 4.127 -5.010 1.00 0.00 O ATOM 0 H ASP X 5 1.225 2.523 -2.729 1.00 0.00 H new ATOM 0 HA ASP X 5 0.541 5.334 -3.270 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.239 3.482 -4.742 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.051 2.745 -3.375 1.00 0.00 H new ATOM 59 N PRO X 6 -0.348 5.872 -1.000 1.00 0.00 N ATOM 60 CA PRO X 6 -0.912 6.247 0.302 1.00 0.00 C ATOM 61 C PRO X 6 -2.395 5.906 0.405 1.00 0.00 C ATOM 62 O PRO X 6 -2.880 5.492 1.459 1.00 0.00 O ATOM 63 CB PRO X 6 -0.704 7.766 0.374 1.00 0.00 C ATOM 64 CG PRO X 6 -0.411 8.195 -1.025 1.00 0.00 C ATOM 65 CD PRO X 6 0.250 7.024 -1.689 1.00 0.00 C ATOM 0 HA PRO X 6 -0.433 5.707 1.119 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.592 8.266 0.760 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.119 8.018 1.042 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -1.326 8.473 -1.547 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.241 9.069 -1.036 1.00 0.00 H new ATOM 0 HD2 PRO X 6 0.050 7.002 -2.760 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.333 7.049 -1.567 1.00 0.00 H new ATOM 73 N ARG X 7 -3.096 6.067 -0.704 1.00 0.00 N ATOM 74 CA ARG X 7 -4.515 5.768 -0.773 1.00 0.00 C ATOM 75 C ARG X 7 -4.749 4.271 -0.618 1.00 0.00 C ATOM 76 O ARG X 7 -5.644 3.847 0.112 1.00 0.00 O ATOM 77 CB ARG X 7 -5.069 6.264 -2.110 1.00 0.00 C ATOM 78 CG ARG X 7 -6.399 5.650 -2.512 1.00 0.00 C ATOM 79 CD ARG X 7 -6.674 5.891 -3.986 1.00 0.00 C ATOM 80 NE ARG X 7 -5.534 5.490 -4.814 1.00 0.00 N ATOM 81 CZ ARG X 7 -5.464 5.646 -6.132 1.00 0.00 C ATOM 82 NH1 ARG X 7 -6.481 6.181 -6.803 1.00 0.00 N ATOM 83 NH2 ARG X 7 -4.370 5.263 -6.775 1.00 0.00 N ATOM 0 H ARG X 7 -2.699 6.408 -1.579 1.00 0.00 H new ATOM 0 HA ARG X 7 -5.033 6.276 0.040 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -5.184 7.347 -2.061 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -4.337 6.056 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -6.388 4.579 -2.309 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -7.201 6.080 -1.912 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -7.560 5.333 -4.289 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -6.891 6.947 -4.150 1.00 0.00 H new ATOM 0 HE ARG X 7 -4.737 5.060 -4.345 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -7.322 6.475 -6.306 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -6.420 6.297 -7.814 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -3.592 4.853 -6.258 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -4.306 5.378 -7.786 1.00 0.00 H new ATOM 97 N PHE X 8 -3.930 3.483 -1.307 1.00 0.00 N ATOM 98 CA PHE X 8 -4.032 2.029 -1.257 1.00 0.00 C ATOM 99 C PHE X 8 -3.802 1.506 0.157 1.00 0.00 C ATOM 100 O PHE X 8 -4.429 0.539 0.571 1.00 0.00 O ATOM 101 CB PHE X 8 -3.027 1.385 -2.210 1.00 0.00 C ATOM 102 CG PHE X 8 -3.183 -0.104 -2.315 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.250 -0.653 -3.007 1.00 0.00 C ATOM 104 CD2 PHE X 8 -2.272 -0.952 -1.710 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.402 -2.023 -3.095 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.417 -2.320 -1.795 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.484 -2.856 -2.489 1.00 0.00 C ATOM 0 H PHE X 8 -3.184 3.830 -1.910 1.00 0.00 H new ATOM 0 HA PHE X 8 -5.042 1.762 -1.566 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -3.140 1.827 -3.200 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -2.017 1.615 -1.872 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.970 -0.003 -3.482 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.437 -0.537 -1.165 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.237 -2.441 -3.637 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.698 -2.971 -1.320 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.600 -3.928 -2.557 1.00 0.00 H new ATOM 117 N ASN X 9 -2.894 2.143 0.890 1.00 0.00 N ATOM 118 CA ASN X 9 -2.590 1.725 2.259 1.00 0.00 C ATOM 119 C ASN X 9 -3.829 1.812 3.139 1.00 0.00 C ATOM 120 O ASN X 9 -4.043 0.978 4.014 1.00 0.00 O ATOM 121 CB ASN X 9 -1.471 2.575 2.864 1.00 0.00 C ATOM 122 CG ASN X 9 -0.133 2.321 2.207 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.311 1.182 2.094 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.529 3.384 1.785 1.00 0.00 N ATOM 0 H ASN X 9 -2.357 2.947 0.563 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.255 0.689 2.215 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.726 3.630 2.765 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.395 2.364 3.931 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.444 3.274 1.347 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.125 4.314 1.897 1.00 0.00 H new ATOM 131 N TYR X 10 -4.641 2.831 2.896 1.00 0.00 N ATOM 132 CA TYR X 10 -5.863 3.033 3.657 1.00 0.00 C ATOM 133 C TYR X 10 -6.987 2.155 3.106 1.00 0.00 C ATOM 134 O TYR X 10 -7.775 1.585 3.859 1.00 0.00 O ATOM 135 CB TYR X 10 -6.274 4.507 3.598 1.00 0.00 C ATOM 136 CG TYR X 10 -7.466 4.844 4.466 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.495 4.489 5.809 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.559 5.520 3.941 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.584 4.796 6.604 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.651 5.830 4.729 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.658 5.466 6.059 1.00 0.00 C ATOM 142 OH TYR X 10 -10.743 5.774 6.846 1.00 0.00 O ATOM 0 H TYR X 10 -4.474 3.532 2.175 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.680 2.753 4.694 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.428 5.123 3.904 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.503 4.770 2.565 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.654 3.965 6.239 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.556 5.808 2.900 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.593 4.512 7.646 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.495 6.355 4.305 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.413 6.247 6.309 1.00 0.00 H new ATOM 152 N ASP X 11 -7.052 2.082 1.783 1.00 0.00 N ATOM 153 CA ASP X 11 -8.074 1.309 1.080 1.00 0.00 C ATOM 154 C ASP X 11 -7.905 -0.200 1.283 1.00 0.00 C ATOM 155 O ASP X 11 -8.883 -0.916 1.498 1.00 0.00 O ATOM 156 CB ASP X 11 -8.031 1.673 -0.412 1.00 0.00 C ATOM 157 CG ASP X 11 -8.936 0.819 -1.280 1.00 0.00 C ATOM 158 OD1 ASP X 11 -10.133 0.679 -0.958 1.00 0.00 O ATOM 159 OD2 ASP X 11 -8.448 0.308 -2.312 1.00 0.00 O ATOM 0 H ASP X 11 -6.397 2.558 1.163 1.00 0.00 H new ATOM 0 HA ASP X 11 -9.049 1.564 1.496 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -8.314 2.719 -0.529 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -7.006 1.578 -0.770 1.00 0.00 H new ATOM 164 N HIS X 12 -6.668 -0.688 1.213 1.00 0.00 N ATOM 165 CA HIS X 12 -6.399 -2.117 1.382 1.00 0.00 C ATOM 166 C HIS X 12 -5.065 -2.376 2.078 1.00 0.00 C ATOM 167 O HIS X 12 -4.093 -2.805 1.446 1.00 0.00 O ATOM 168 CB HIS X 12 -6.416 -2.833 0.030 1.00 0.00 C ATOM 169 CG HIS X 12 -7.790 -3.008 -0.524 1.00 0.00 C ATOM 170 ND1 HIS X 12 -8.723 -3.842 0.039 1.00 0.00 N ATOM 171 CD2 HIS X 12 -8.402 -2.409 -1.562 1.00 0.00 C ATOM 172 CE1 HIS X 12 -9.854 -3.744 -0.626 1.00 0.00 C ATOM 173 NE2 HIS X 12 -9.693 -2.875 -1.610 1.00 0.00 N ATOM 0 H HIS X 12 -5.839 -0.119 1.041 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.192 -2.512 2.017 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.814 -2.268 -0.681 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.947 -3.811 0.138 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -8.564 -4.444 0.847 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.958 -1.691 -2.236 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -10.763 -4.284 -0.405 1.00 0.00 H new ATOM 182 N PRO X 13 -5.006 -2.139 3.396 1.00 0.00 N ATOM 183 CA PRO X 13 -3.795 -2.364 4.188 1.00 0.00 C ATOM 184 C PRO X 13 -3.392 -3.838 4.221 1.00 0.00 C ATOM 185 O PRO X 13 -2.207 -4.165 4.321 1.00 0.00 O ATOM 186 CB PRO X 13 -4.180 -1.883 5.592 1.00 0.00 C ATOM 187 CG PRO X 13 -5.669 -1.935 5.625 1.00 0.00 C ATOM 188 CD PRO X 13 -6.124 -1.649 4.223 1.00 0.00 C ATOM 0 HA PRO X 13 -2.936 -1.840 3.770 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -3.746 -2.522 6.361 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -3.817 -0.872 5.776 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -6.018 -2.913 5.957 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -6.070 -1.200 6.323 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.054 -2.166 3.989 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.303 -0.585 4.067 1.00 0.00 H new ATOM 196 N GLU X 14 -4.385 -4.719 4.134 1.00 0.00 N ATOM 197 CA GLU X 14 -4.144 -6.154 4.155 1.00 0.00 C ATOM 198 C GLU X 14 -3.361 -6.587 2.917 1.00 0.00 C ATOM 199 O GLU X 14 -2.469 -7.429 3.004 1.00 0.00 O ATOM 200 CB GLU X 14 -5.465 -6.942 4.272 1.00 0.00 C ATOM 201 CG GLU X 14 -6.340 -6.951 3.016 1.00 0.00 C ATOM 202 CD GLU X 14 -7.063 -5.641 2.756 1.00 0.00 C ATOM 203 OE1 GLU X 14 -6.920 -4.701 3.559 1.00 0.00 O ATOM 204 OE2 GLU X 14 -7.777 -5.552 1.735 1.00 0.00 O ATOM 0 H GLU X 14 -5.368 -4.460 4.048 1.00 0.00 H new ATOM 0 HA GLU X 14 -3.544 -6.380 5.037 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.231 -7.973 4.538 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.045 -6.525 5.095 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.717 -7.187 2.154 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.077 -7.749 3.105 1.00 0.00 H new ATOM 211 N ILE X 15 -3.685 -5.997 1.769 1.00 0.00 N ATOM 212 CA ILE X 15 -2.997 -6.321 0.527 1.00 0.00 C ATOM 213 C ILE X 15 -1.590 -5.731 0.539 1.00 0.00 C ATOM 214 O ILE X 15 -0.650 -6.331 0.018 1.00 0.00 O ATOM 215 CB ILE X 15 -3.772 -5.821 -0.713 1.00 0.00 C ATOM 216 CG1 ILE X 15 -5.200 -6.375 -0.702 1.00 0.00 C ATOM 217 CG2 ILE X 15 -3.051 -6.235 -1.991 1.00 0.00 C ATOM 218 CD1 ILE X 15 -6.035 -5.937 -1.888 1.00 0.00 C ATOM 0 H ILE X 15 -4.418 -5.294 1.675 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.937 -7.407 0.459 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.820 -4.733 -0.680 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -5.157 -7.464 -0.682 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.695 -6.059 0.216 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -3.609 -5.876 -2.856 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -2.050 -5.804 -2.000 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -2.978 -7.322 -2.032 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -7.033 -6.369 -1.810 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -6.110 -4.850 -1.898 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -5.564 -6.277 -2.810 1.00 0.00 H new