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 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.0176 X(o=0.018,f=0) USER MOD Single : A 12 MET CE :methyl 159:sc= -0.178 (180deg=-1.12) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00564 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -10.641 -3.979 0.520 1.00 0.00 N ATOM 11 CA CYS A 2 -9.202 -3.578 0.529 1.00 0.00 C ATOM 12 C CYS A 2 -8.493 -4.199 -0.686 1.00 0.00 C ATOM 13 O CYS A 2 -8.922 -5.211 -1.210 1.00 0.00 O ATOM 14 CB CYS A 2 -8.632 -4.138 1.833 1.00 0.00 C ATOM 15 SG CYS A 2 -9.204 -3.135 3.232 1.00 0.00 S ATOM 0 HA CYS A 2 -9.067 -2.498 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.946 -5.174 1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.543 -4.138 1.794 1.00 0.00 H new ATOM 20 N ARG A 3 -7.422 -3.599 -1.143 1.00 0.00 N ATOM 21 CA ARG A 3 -6.696 -4.148 -2.331 1.00 0.00 C ATOM 22 C ARG A 3 -5.185 -4.141 -2.082 1.00 0.00 C ATOM 23 O ARG A 3 -4.678 -3.369 -1.289 1.00 0.00 O ATOM 24 CB ARG A 3 -7.067 -3.209 -3.484 1.00 0.00 C ATOM 25 CG ARG A 3 -6.683 -3.852 -4.824 1.00 0.00 C ATOM 26 CD ARG A 3 -7.592 -5.057 -5.106 1.00 0.00 C ATOM 27 NE ARG A 3 -6.667 -6.187 -5.431 1.00 0.00 N ATOM 28 CZ ARG A 3 -7.027 -7.439 -5.225 1.00 0.00 C ATOM 29 NH1 ARG A 3 -8.218 -7.723 -4.741 1.00 0.00 N ATOM 30 NH2 ARG A 3 -6.194 -8.407 -5.492 1.00 0.00 N ATOM 0 H ARG A 3 -7.018 -2.751 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.969 -5.181 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.136 -2.999 -3.464 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.553 -2.255 -3.368 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.774 -3.121 -5.627 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.641 -4.170 -4.799 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.211 -5.293 -4.240 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.269 -4.853 -5.936 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.745 -5.986 -5.817 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.872 -6.971 -4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.487 -8.695 -4.585 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.266 -8.195 -5.859 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.470 -9.376 -5.333 1.00 0.00 H new ATOM 44 N PHE A 4 -4.465 -4.993 -2.756 1.00 0.00 N ATOM 45 CA PHE A 4 -2.983 -5.041 -2.575 1.00 0.00 C ATOM 46 C PHE A 4 -2.329 -3.996 -3.490 1.00 0.00 C ATOM 47 O PHE A 4 -2.682 -3.873 -4.649 1.00 0.00 O ATOM 48 CB PHE A 4 -2.571 -6.457 -2.993 1.00 0.00 C ATOM 49 CG PHE A 4 -1.383 -6.909 -2.175 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.566 -7.332 -0.852 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.102 -6.901 -2.737 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.467 -7.757 -0.095 1.00 0.00 C ATOM 53 CE2 PHE A 4 0.996 -7.324 -1.979 1.00 0.00 C ATOM 54 CZ PHE A 4 0.814 -7.748 -0.656 1.00 0.00 C ATOM 0 H PHE A 4 -4.839 -5.663 -3.428 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.676 -4.823 -1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.405 -7.145 -2.851 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.321 -6.474 -4.054 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.554 -7.330 -0.416 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.040 -6.569 -3.755 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.609 -8.092 0.922 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.984 -7.324 -2.414 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.663 -8.068 -0.070 1.00 0.00 H new ATOM 64 N CYS A 5 -1.391 -3.243 -2.984 1.00 0.00 N ATOM 65 CA CYS A 5 -0.724 -2.204 -3.829 1.00 0.00 C ATOM 66 C CYS A 5 0.746 -2.056 -3.432 1.00 0.00 C ATOM 67 O CYS A 5 1.164 -2.502 -2.376 1.00 0.00 O ATOM 68 CB CYS A 5 -1.482 -0.900 -3.548 1.00 0.00 C ATOM 69 SG CYS A 5 -1.438 -0.533 -1.775 1.00 0.00 S ATOM 0 H CYS A 5 -1.056 -3.300 -2.022 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.746 -2.469 -4.886 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.034 -0.080 -4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.515 -0.990 -3.884 1.00 0.00 H new ATOM 74 N CYS A 6 1.537 -1.428 -4.262 1.00 0.00 N ATOM 75 CA CYS A 6 2.985 -1.242 -3.929 1.00 0.00 C ATOM 76 C CYS A 6 3.300 0.247 -3.740 1.00 0.00 C ATOM 77 O CYS A 6 4.371 0.718 -4.076 1.00 0.00 O ATOM 78 CB CYS A 6 3.754 -1.823 -5.120 1.00 0.00 C ATOM 79 SG CYS A 6 3.245 -3.545 -5.385 1.00 0.00 S ATOM 0 H CYS A 6 1.245 -1.035 -5.157 1.00 0.00 H new ATOM 0 HA CYS A 6 3.261 -1.738 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.559 -1.233 -6.015 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.827 -1.774 -4.933 1.00 0.00 H new ATOM 84 N ASN A 7 2.369 0.982 -3.188 1.00 0.00 N ATOM 85 CA ASN A 7 2.580 2.446 -2.949 1.00 0.00 C ATOM 86 C ASN A 7 1.350 3.045 -2.255 1.00 0.00 C ATOM 87 O ASN A 7 0.343 3.311 -2.882 1.00 0.00 O ATOM 88 CB ASN A 7 2.764 3.080 -4.332 1.00 0.00 C ATOM 89 CG ASN A 7 2.954 4.594 -4.177 1.00 0.00 C ATOM 90 OD1 ASN A 7 3.871 5.039 -3.518 1.00 0.00 O ATOM 91 ND2 ASN A 7 2.125 5.408 -4.756 1.00 0.00 N ATOM 0 H ASN A 7 1.460 0.628 -2.889 1.00 0.00 H new ATOM 0 HA ASN A 7 3.444 2.628 -2.309 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.628 2.643 -4.832 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.895 2.873 -4.957 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.246 6.416 -4.656 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.353 5.040 -5.311 1.00 0.00 H new ATOM 98 N CYS A 8 1.424 3.249 -0.973 1.00 0.00 N ATOM 99 CA CYS A 8 0.253 3.834 -0.233 1.00 0.00 C ATOM 100 C CYS A 8 0.698 4.849 0.802 1.00 0.00 C ATOM 101 O CYS A 8 0.033 5.836 1.052 1.00 0.00 O ATOM 102 CB CYS A 8 -0.409 2.659 0.512 1.00 0.00 C ATOM 103 SG CYS A 8 0.409 2.388 2.132 1.00 0.00 S ATOM 0 H CYS A 8 2.240 3.039 -0.397 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.415 4.335 -0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.469 2.866 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.344 1.754 -0.092 1.00 0.00 H new ATOM 108 N CYS A 9 1.769 4.557 1.478 1.00 0.00 N ATOM 109 CA CYS A 9 2.208 5.427 2.583 1.00 0.00 C ATOM 110 C CYS A 9 3.736 5.373 2.714 1.00 0.00 C ATOM 111 O CYS A 9 4.343 4.374 2.377 1.00 0.00 O ATOM 112 CB CYS A 9 1.514 4.781 3.801 1.00 0.00 C ATOM 113 SG CYS A 9 -0.070 3.997 3.294 1.00 0.00 S ATOM 0 H CYS A 9 2.360 3.744 1.306 1.00 0.00 H new ATOM 0 HA CYS A 9 1.958 6.480 2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.170 4.034 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.326 5.537 4.563 1.00 0.00 H new ATOM 118 N PRO A 10 4.313 6.450 3.199 1.00 0.00 N ATOM 119 CA PRO A 10 5.791 6.516 3.367 1.00 0.00 C ATOM 120 C PRO A 10 6.262 5.609 4.521 1.00 0.00 C ATOM 121 O PRO A 10 6.847 6.065 5.488 1.00 0.00 O ATOM 122 CB PRO A 10 6.051 7.989 3.682 1.00 0.00 C ATOM 123 CG PRO A 10 4.768 8.497 4.259 1.00 0.00 C ATOM 124 CD PRO A 10 3.657 7.694 3.634 1.00 0.00 C ATOM 0 HA PRO A 10 6.332 6.170 2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.873 8.102 4.389 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.325 8.542 2.783 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.762 8.386 5.343 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.643 9.559 4.047 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.859 7.495 4.349 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.208 8.223 2.793 1.00 0.00 H new ATOM 132 N ASN A 11 6.008 4.330 4.428 1.00 0.00 N ATOM 133 CA ASN A 11 6.440 3.389 5.514 1.00 0.00 C ATOM 134 C ASN A 11 6.511 1.944 4.993 1.00 0.00 C ATOM 135 O ASN A 11 6.402 1.002 5.754 1.00 0.00 O ATOM 136 CB ASN A 11 5.360 3.514 6.596 1.00 0.00 C ATOM 137 CG ASN A 11 6.016 3.549 7.976 1.00 0.00 C ATOM 138 OD1 ASN A 11 5.740 2.713 8.810 1.00 0.00 O ATOM 139 ND2 ASN A 11 6.870 4.494 8.259 1.00 0.00 N ATOM 0 H ASN A 11 5.519 3.892 3.647 1.00 0.00 H new ATOM 0 HA ASN A 11 7.434 3.632 5.889 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.776 4.420 6.437 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.669 2.674 6.532 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.305 4.529 9.181 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.103 5.198 7.558 1.00 0.00 H new ATOM 146 N MET A 12 6.693 1.759 3.705 1.00 0.00 N ATOM 147 CA MET A 12 6.770 0.376 3.141 1.00 0.00 C ATOM 148 C MET A 12 7.124 0.440 1.650 1.00 0.00 C ATOM 149 O MET A 12 6.256 0.491 0.797 1.00 0.00 O ATOM 150 CB MET A 12 5.372 -0.224 3.336 1.00 0.00 C ATOM 151 CG MET A 12 5.409 -1.727 3.057 1.00 0.00 C ATOM 152 SD MET A 12 3.857 -2.479 3.616 1.00 0.00 S ATOM 153 CE MET A 12 2.745 -1.564 2.524 1.00 0.00 C ATOM 0 H MET A 12 6.791 2.509 3.021 1.00 0.00 H new ATOM 0 HA MET A 12 7.536 -0.226 3.630 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.027 -0.042 4.354 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.661 0.262 2.667 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.551 -1.907 1.991 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.254 -2.183 3.573 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.806 -2.108 2.423 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.550 -0.578 2.946 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.208 -1.454 1.543 1.00 0.00 H new ATOM 163 N SER A 13 8.389 0.445 1.327 1.00 0.00 N ATOM 164 CA SER A 13 8.797 0.513 -0.112 1.00 0.00 C ATOM 165 C SER A 13 8.677 -0.876 -0.758 1.00 0.00 C ATOM 166 O SER A 13 9.654 -1.457 -1.190 1.00 0.00 O ATOM 167 CB SER A 13 10.255 0.985 -0.092 1.00 0.00 C ATOM 168 OG SER A 13 10.417 1.993 0.908 1.00 0.00 O ATOM 0 H SER A 13 9.159 0.405 1.994 1.00 0.00 H new ATOM 0 HA SER A 13 8.167 1.186 -0.693 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.918 0.144 0.114 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.534 1.379 -1.069 1.00 0.00 H new ATOM 0 HG SER A 13 11.350 2.293 0.922 1.00 0.00 H new ATOM 174 N GLY A 14 7.484 -1.409 -0.828 1.00 0.00 N ATOM 175 CA GLY A 14 7.289 -2.757 -1.442 1.00 0.00 C ATOM 176 C GLY A 14 5.821 -2.920 -1.837 1.00 0.00 C ATOM 177 O GLY A 14 5.240 -2.045 -2.448 1.00 0.00 O ATOM 0 H GLY A 14 6.632 -0.966 -0.484 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.928 -2.867 -2.318 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.577 -3.537 -0.737 1.00 0.00 H new ATOM 181 N CYS A 15 5.213 -4.020 -1.486 1.00 0.00 N ATOM 182 CA CYS A 15 3.775 -4.233 -1.840 1.00 0.00 C ATOM 183 C CYS A 15 3.004 -4.746 -0.618 1.00 0.00 C ATOM 184 O CYS A 15 3.486 -5.580 0.128 1.00 0.00 O ATOM 185 CB CYS A 15 3.788 -5.289 -2.955 1.00 0.00 C ATOM 186 SG CYS A 15 4.648 -4.623 -4.411 1.00 0.00 S ATOM 0 H CYS A 15 5.648 -4.784 -0.968 1.00 0.00 H new ATOM 0 HA CYS A 15 3.287 -3.313 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.286 -6.194 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.768 -5.568 -3.218 1.00 0.00 H new ATOM 191 N GLY A 16 1.811 -4.258 -0.408 1.00 0.00 N ATOM 192 CA GLY A 16 1.007 -4.719 0.765 1.00 0.00 C ATOM 193 C GLY A 16 -0.469 -4.419 0.522 1.00 0.00 C ATOM 194 O GLY A 16 -0.835 -3.798 -0.460 1.00 0.00 O ATOM 0 H GLY A 16 1.357 -3.560 -0.997 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.151 -5.788 0.920 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.346 -4.217 1.671 1.00 0.00 H new ATOM 198 N VAL A 17 -1.326 -4.849 1.412 1.00 0.00 N ATOM 199 CA VAL A 17 -2.788 -4.585 1.239 1.00 0.00 C ATOM 200 C VAL A 17 -3.134 -3.181 1.761 1.00 0.00 C ATOM 201 O VAL A 17 -2.802 -2.818 2.872 1.00 0.00 O ATOM 202 CB VAL A 17 -3.504 -5.686 2.049 1.00 0.00 C ATOM 203 CG1 VAL A 17 -3.151 -5.575 3.536 1.00 0.00 C ATOM 204 CG2 VAL A 17 -5.016 -5.544 1.876 1.00 0.00 C ATOM 0 H VAL A 17 -1.077 -5.372 2.252 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.096 -4.610 0.194 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.178 -6.659 1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.665 -6.359 4.092 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.074 -5.686 3.664 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.462 -4.600 3.912 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.522 -6.322 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.333 -4.565 2.235 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.273 -5.644 0.821 1.00 0.00 H new ATOM 214 N CYS A 18 -3.802 -2.394 0.960 1.00 0.00 N ATOM 215 CA CYS A 18 -4.178 -1.016 1.397 1.00 0.00 C ATOM 216 C CYS A 18 -5.674 -0.780 1.175 1.00 0.00 C ATOM 217 O CYS A 18 -6.280 -1.337 0.271 1.00 0.00 O ATOM 218 CB CYS A 18 -3.339 -0.059 0.534 1.00 0.00 C ATOM 219 SG CYS A 18 -3.377 -0.579 -1.201 1.00 0.00 S ATOM 0 H CYS A 18 -4.105 -2.646 0.019 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.987 -0.861 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.725 0.956 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.310 -0.042 0.893 1.00 0.00 H new ATOM 224 N CYS A 19 -6.280 0.036 1.993 1.00 0.00 N ATOM 225 CA CYS A 19 -7.742 0.310 1.833 1.00 0.00 C ATOM 226 C CYS A 19 -7.983 1.814 1.642 1.00 0.00 C ATOM 227 O CYS A 19 -9.053 2.314 1.932 1.00 0.00 O ATOM 228 CB CYS A 19 -8.394 -0.201 3.124 1.00 0.00 C ATOM 229 SG CYS A 19 -7.700 -1.825 3.555 1.00 0.00 S ATOM 0 H CYS A 19 -5.829 0.526 2.766 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.162 -0.183 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.222 0.506 3.935 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.473 -0.279 2.992 1.00 0.00 H new