USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 7 ASN : amide:sc= -0.0536 K(o=-0.054,f=-2.3!) USER MOD Single : A 11 ASN : amide:sc= -0.175 K(o=-0.17,f=-2.1!) USER MOD Single : A 12 MET CE :methyl 141:sc= 0 (180deg=-0.771) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -10.542 -3.566 0.598 1.00 0.00 N ATOM 11 CA CYS A 2 -9.051 -3.445 0.641 1.00 0.00 C ATOM 12 C CYS A 2 -8.431 -4.069 -0.609 1.00 0.00 C ATOM 13 O CYS A 2 -8.928 -5.043 -1.140 1.00 0.00 O ATOM 14 CB CYS A 2 -8.624 -4.206 1.900 1.00 0.00 C ATOM 15 SG CYS A 2 -9.210 -3.312 3.364 1.00 0.00 S ATOM 0 HA CYS A 2 -8.722 -2.406 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.035 -5.215 1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.539 -4.305 1.929 1.00 0.00 H new ATOM 20 N ARG A 3 -7.353 -3.517 -1.089 1.00 0.00 N ATOM 21 CA ARG A 3 -6.702 -4.073 -2.313 1.00 0.00 C ATOM 22 C ARG A 3 -5.180 -4.116 -2.113 1.00 0.00 C ATOM 23 O ARG A 3 -4.639 -3.385 -1.307 1.00 0.00 O ATOM 24 CB ARG A 3 -7.072 -3.106 -3.445 1.00 0.00 C ATOM 25 CG ARG A 3 -7.183 -3.876 -4.771 1.00 0.00 C ATOM 26 CD ARG A 3 -6.777 -2.958 -5.939 1.00 0.00 C ATOM 27 NE ARG A 3 -7.999 -2.161 -6.263 1.00 0.00 N ATOM 28 CZ ARG A 3 -8.018 -1.351 -7.296 1.00 0.00 C ATOM 29 NH1 ARG A 3 -6.968 -1.233 -8.068 1.00 0.00 N ATOM 30 NH2 ARG A 3 -9.106 -0.677 -7.568 1.00 0.00 N ATOM 0 H ARG A 3 -6.891 -2.701 -0.687 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.029 -5.089 -2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.018 -2.613 -3.220 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.317 -2.324 -3.530 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.540 -4.756 -4.747 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.204 -4.231 -4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.948 -2.309 -5.658 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.448 -3.540 -6.800 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.828 -2.247 -5.675 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.126 -1.773 -7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.992 -0.601 -8.868 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.932 -0.783 -6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.128 -0.046 -8.369 1.00 0.00 H new ATOM 44 N PHE A 4 -4.486 -4.958 -2.833 1.00 0.00 N ATOM 45 CA PHE A 4 -3.001 -5.032 -2.676 1.00 0.00 C ATOM 46 C PHE A 4 -2.338 -3.960 -3.542 1.00 0.00 C ATOM 47 O PHE A 4 -2.783 -3.677 -4.640 1.00 0.00 O ATOM 48 CB PHE A 4 -2.605 -6.435 -3.150 1.00 0.00 C ATOM 49 CG PHE A 4 -1.430 -6.930 -2.335 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.648 -7.574 -1.108 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.126 -6.748 -2.804 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.559 -8.033 -0.356 1.00 0.00 C ATOM 53 CE2 PHE A 4 0.961 -7.206 -2.053 1.00 0.00 C ATOM 54 CZ PHE A 4 0.747 -7.848 -0.830 1.00 0.00 C ATOM 0 H PHE A 4 -4.882 -5.597 -3.522 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.685 -4.859 -1.647 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.448 -7.118 -3.044 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.344 -6.413 -4.208 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.655 -7.716 -0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.042 -6.252 -3.749 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.726 -8.529 0.589 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.967 -7.063 -2.418 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.587 -8.201 -0.251 1.00 0.00 H new ATOM 64 N CYS A 5 -1.291 -3.343 -3.054 1.00 0.00 N ATOM 65 CA CYS A 5 -0.625 -2.275 -3.853 1.00 0.00 C ATOM 66 C CYS A 5 0.866 -2.173 -3.511 1.00 0.00 C ATOM 67 O CYS A 5 1.280 -2.460 -2.402 1.00 0.00 O ATOM 68 CB CYS A 5 -1.352 -0.974 -3.457 1.00 0.00 C ATOM 69 SG CYS A 5 -1.371 -0.789 -1.648 1.00 0.00 S ATOM 0 H CYS A 5 -0.873 -3.532 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.682 -2.479 -4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.854 -0.118 -3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.373 -0.989 -3.839 1.00 0.00 H new ATOM 74 N CYS A 6 1.672 -1.742 -4.453 1.00 0.00 N ATOM 75 CA CYS A 6 3.141 -1.585 -4.194 1.00 0.00 C ATOM 76 C CYS A 6 3.458 -0.114 -3.883 1.00 0.00 C ATOM 77 O CYS A 6 4.546 0.362 -4.133 1.00 0.00 O ATOM 78 CB CYS A 6 3.834 -2.029 -5.492 1.00 0.00 C ATOM 79 SG CYS A 6 4.656 -3.625 -5.235 1.00 0.00 S ATOM 0 H CYS A 6 1.374 -1.491 -5.396 1.00 0.00 H new ATOM 0 HA CYS A 6 3.478 -2.175 -3.342 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.102 -2.112 -6.296 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.563 -1.280 -5.800 1.00 0.00 H new ATOM 84 N ASN A 7 2.505 0.604 -3.331 1.00 0.00 N ATOM 85 CA ASN A 7 2.715 2.043 -2.987 1.00 0.00 C ATOM 86 C ASN A 7 1.435 2.586 -2.345 1.00 0.00 C ATOM 87 O ASN A 7 0.345 2.350 -2.833 1.00 0.00 O ATOM 88 CB ASN A 7 2.986 2.762 -4.316 1.00 0.00 C ATOM 89 CG ASN A 7 3.650 4.113 -4.039 1.00 0.00 C ATOM 90 OD1 ASN A 7 3.160 4.893 -3.247 1.00 0.00 O ATOM 91 ND2 ASN A 7 4.748 4.427 -4.660 1.00 0.00 N ATOM 0 H ASN A 7 1.578 0.245 -3.102 1.00 0.00 H new ATOM 0 HA ASN A 7 3.540 2.187 -2.289 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.630 2.151 -4.948 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.053 2.908 -4.860 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.196 5.326 -4.482 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.162 3.774 -5.326 1.00 0.00 H new ATOM 98 N CYS A 8 1.555 3.289 -1.255 1.00 0.00 N ATOM 99 CA CYS A 8 0.335 3.839 -0.572 1.00 0.00 C ATOM 100 C CYS A 8 0.699 4.837 0.511 1.00 0.00 C ATOM 101 O CYS A 8 0.002 5.805 0.743 1.00 0.00 O ATOM 102 CB CYS A 8 -0.349 2.639 0.109 1.00 0.00 C ATOM 103 SG CYS A 8 0.398 2.321 1.757 1.00 0.00 S ATOM 0 H CYS A 8 2.441 3.511 -0.802 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.297 4.346 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.416 2.835 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.251 1.753 -0.518 1.00 0.00 H new ATOM 108 N CYS A 9 1.732 4.548 1.246 1.00 0.00 N ATOM 109 CA CYS A 9 2.080 5.403 2.390 1.00 0.00 C ATOM 110 C CYS A 9 3.598 5.430 2.587 1.00 0.00 C ATOM 111 O CYS A 9 4.277 4.480 2.239 1.00 0.00 O ATOM 112 CB CYS A 9 1.374 4.684 3.551 1.00 0.00 C ATOM 113 SG CYS A 9 -0.168 3.872 2.963 1.00 0.00 S ATOM 0 H CYS A 9 2.349 3.750 1.096 1.00 0.00 H new ATOM 0 HA CYS A 9 1.781 6.446 2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.041 3.939 3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.138 5.399 4.339 1.00 0.00 H new ATOM 118 N PRO A 10 4.087 6.523 3.133 1.00 0.00 N ATOM 119 CA PRO A 10 5.552 6.674 3.365 1.00 0.00 C ATOM 120 C PRO A 10 6.045 5.751 4.500 1.00 0.00 C ATOM 121 O PRO A 10 6.683 6.193 5.435 1.00 0.00 O ATOM 122 CB PRO A 10 5.697 8.149 3.751 1.00 0.00 C ATOM 123 CG PRO A 10 4.361 8.551 4.291 1.00 0.00 C ATOM 124 CD PRO A 10 3.333 7.707 3.584 1.00 0.00 C ATOM 0 HA PRO A 10 6.147 6.398 2.495 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.480 8.285 4.497 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.971 8.756 2.888 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.316 8.393 5.369 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.177 9.611 4.117 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.518 7.429 4.252 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.889 8.241 2.744 1.00 0.00 H new ATOM 132 N ASN A 11 5.765 4.472 4.422 1.00 0.00 N ATOM 133 CA ASN A 11 6.230 3.527 5.486 1.00 0.00 C ATOM 134 C ASN A 11 6.207 2.087 4.957 1.00 0.00 C ATOM 135 O ASN A 11 5.921 1.153 5.681 1.00 0.00 O ATOM 136 CB ASN A 11 5.241 3.692 6.650 1.00 0.00 C ATOM 137 CG ASN A 11 5.844 3.073 7.911 1.00 0.00 C ATOM 138 OD1 ASN A 11 7.048 2.963 8.034 1.00 0.00 O ATOM 139 ND2 ASN A 11 5.057 2.661 8.861 1.00 0.00 N ATOM 0 H ASN A 11 5.233 4.041 3.666 1.00 0.00 H new ATOM 0 HA ASN A 11 7.252 3.738 5.800 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.027 4.748 6.815 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.294 3.209 6.410 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.451 2.247 9.706 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.046 2.752 8.761 1.00 0.00 H new ATOM 146 N MET A 12 6.500 1.899 3.695 1.00 0.00 N ATOM 147 CA MET A 12 6.492 0.524 3.117 1.00 0.00 C ATOM 148 C MET A 12 6.968 0.571 1.665 1.00 0.00 C ATOM 149 O MET A 12 6.174 0.563 0.743 1.00 0.00 O ATOM 150 CB MET A 12 5.030 0.052 3.186 1.00 0.00 C ATOM 151 CG MET A 12 4.975 -1.427 3.593 1.00 0.00 C ATOM 152 SD MET A 12 4.160 -2.386 2.288 1.00 0.00 S ATOM 153 CE MET A 12 2.449 -2.024 2.756 1.00 0.00 C ATOM 0 H MET A 12 6.745 2.641 3.040 1.00 0.00 H new ATOM 0 HA MET A 12 7.155 -0.151 3.658 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.478 0.657 3.905 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.549 0.189 2.218 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.983 -1.806 3.761 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.432 -1.536 4.532 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.849 -1.879 1.858 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.045 -2.857 3.332 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.421 -1.118 3.361 1.00 0.00 H new ATOM 163 N SER A 13 8.256 0.618 1.451 1.00 0.00 N ATOM 164 CA SER A 13 8.781 0.659 0.052 1.00 0.00 C ATOM 165 C SER A 13 8.757 -0.758 -0.531 1.00 0.00 C ATOM 166 O SER A 13 9.782 -1.389 -0.716 1.00 0.00 O ATOM 167 CB SER A 13 10.217 1.190 0.171 1.00 0.00 C ATOM 168 OG SER A 13 10.205 2.457 0.834 1.00 0.00 O ATOM 0 H SER A 13 8.967 0.630 2.182 1.00 0.00 H new ATOM 0 HA SER A 13 8.188 1.292 -0.608 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.832 0.483 0.727 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.662 1.290 -0.819 1.00 0.00 H new ATOM 0 HG SER A 13 11.122 2.795 0.911 1.00 0.00 H new ATOM 174 N GLY A 14 7.584 -1.271 -0.799 1.00 0.00 N ATOM 175 CA GLY A 14 7.468 -2.653 -1.346 1.00 0.00 C ATOM 176 C GLY A 14 6.024 -2.911 -1.784 1.00 0.00 C ATOM 177 O GLY A 14 5.451 -2.142 -2.530 1.00 0.00 O ATOM 0 H GLY A 14 6.697 -0.787 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.143 -2.778 -2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.765 -3.380 -0.591 1.00 0.00 H new ATOM 181 N CYS A 15 5.425 -3.980 -1.322 1.00 0.00 N ATOM 182 CA CYS A 15 4.010 -4.281 -1.714 1.00 0.00 C ATOM 183 C CYS A 15 3.227 -4.811 -0.514 1.00 0.00 C ATOM 184 O CYS A 15 3.761 -5.514 0.328 1.00 0.00 O ATOM 185 CB CYS A 15 4.113 -5.353 -2.806 1.00 0.00 C ATOM 186 SG CYS A 15 3.276 -4.772 -4.306 1.00 0.00 S ATOM 0 H CYS A 15 5.852 -4.658 -0.691 1.00 0.00 H new ATOM 0 HA CYS A 15 3.486 -3.393 -2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.160 -5.568 -3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.660 -6.283 -2.461 1.00 0.00 H new ATOM 191 N GLY A 16 1.966 -4.479 -0.429 1.00 0.00 N ATOM 192 CA GLY A 16 1.130 -4.960 0.715 1.00 0.00 C ATOM 193 C GLY A 16 -0.342 -4.629 0.452 1.00 0.00 C ATOM 194 O GLY A 16 -0.683 -4.016 -0.544 1.00 0.00 O ATOM 0 H GLY A 16 1.475 -3.893 -1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.254 -6.035 0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.459 -4.490 1.642 1.00 0.00 H new ATOM 198 N VAL A 17 -1.217 -5.021 1.338 1.00 0.00 N ATOM 199 CA VAL A 17 -2.667 -4.722 1.141 1.00 0.00 C ATOM 200 C VAL A 17 -3.008 -3.330 1.704 1.00 0.00 C ATOM 201 O VAL A 17 -2.594 -2.969 2.789 1.00 0.00 O ATOM 202 CB VAL A 17 -3.419 -5.839 1.890 1.00 0.00 C ATOM 203 CG1 VAL A 17 -3.222 -5.696 3.403 1.00 0.00 C ATOM 204 CG2 VAL A 17 -4.916 -5.764 1.567 1.00 0.00 C ATOM 0 H VAL A 17 -0.992 -5.535 2.190 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.947 -4.699 0.088 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.020 -6.801 1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.760 -6.493 3.917 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.160 -5.764 3.640 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.606 -4.730 3.730 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.443 -6.556 2.099 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.307 -4.795 1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.063 -5.887 0.494 1.00 0.00 H new ATOM 214 N CYS A 18 -3.756 -2.549 0.970 1.00 0.00 N ATOM 215 CA CYS A 18 -4.126 -1.187 1.459 1.00 0.00 C ATOM 216 C CYS A 18 -5.647 -0.993 1.365 1.00 0.00 C ATOM 217 O CYS A 18 -6.297 -1.541 0.494 1.00 0.00 O ATOM 218 CB CYS A 18 -3.377 -0.193 0.550 1.00 0.00 C ATOM 219 SG CYS A 18 -3.335 -0.792 -1.166 1.00 0.00 S ATOM 0 H CYS A 18 -4.127 -2.795 0.052 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.852 -1.037 2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.866 0.781 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.360 -0.054 0.916 1.00 0.00 H new ATOM 224 N CYS A 19 -6.221 -0.229 2.262 1.00 0.00 N ATOM 225 CA CYS A 19 -7.702 -0.009 2.226 1.00 0.00 C ATOM 226 C CYS A 19 -8.031 1.476 2.003 1.00 0.00 C ATOM 227 O CYS A 19 -9.163 1.892 2.159 1.00 0.00 O ATOM 228 CB CYS A 19 -8.202 -0.466 3.598 1.00 0.00 C ATOM 229 SG CYS A 19 -7.643 -2.161 3.916 1.00 0.00 S ATOM 0 H CYS A 19 -5.730 0.251 3.016 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.173 -0.557 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.828 0.202 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.290 -0.419 3.634 1.00 0.00 H new