USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 86 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 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 16 HIS : no HD1:sc=-0.00882 X(o=-0.0088,f=0) USER MOD Single : A 4 THR OG1 : rot 25:sc= 0.197 USER MOD Single : A 6 MET CE :methyl -109:sc= -0.463 (180deg=-1.93) USER MOD Single : A 7 SER OG : rot 74:sc= 0.966 USER MOD Single : A 11 CYS SG : rot 23:sc= 0.0559 USER MOD Single : A 12 MET CE :methyl -173:sc= -2.14! (180deg=-2.25!) USER MOD Single : A 13 ASN : amide:sc= -0.678 K(o=-0.68,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 10.516 4.411 -2.453 1.00 0.95 N ATOM 35 CA THR A 4 11.748 5.156 -2.259 1.00 1.37 C ATOM 36 C THR A 4 12.683 4.407 -1.312 1.00 1.34 C ATOM 37 O THR A 4 12.504 4.445 -0.092 1.00 1.80 O ATOM 38 CB THR A 4 11.464 6.563 -1.717 1.00 1.87 C ATOM 39 OG1 THR A 4 10.473 7.202 -2.536 1.00 2.23 O ATOM 40 CG2 THR A 4 12.731 7.410 -1.690 1.00 1.90 C ATOM 0 HA THR A 4 12.234 5.256 -3.229 1.00 1.37 H new ATOM 0 HB THR A 4 11.096 6.469 -0.695 1.00 1.87 H new ATOM 0 HG1 THR A 4 9.923 6.520 -2.975 1.00 2.23 H new ATOM 0 HG21 THR A 4 12.498 8.401 -1.301 1.00 1.90 H new ATOM 0 HG22 THR A 4 13.473 6.934 -1.049 1.00 1.90 H new ATOM 0 HG23 THR A 4 13.129 7.501 -2.700 1.00 1.90 H new ATOM 48 N ASP A 5 13.651 3.696 -1.898 1.00 1.13 N ATOM 49 CA ASP A 5 14.619 2.887 -1.143 1.00 1.23 C ATOM 50 C ASP A 5 13.885 1.866 -0.270 1.00 1.01 C ATOM 51 O ASP A 5 14.347 1.476 0.802 1.00 1.21 O ATOM 52 CB ASP A 5 15.523 3.794 -0.295 1.00 1.49 C ATOM 53 CG ASP A 5 16.803 3.109 0.152 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.594 2.686 -0.717 1.00 2.82 O ATOM 55 OD2 ASP A 5 17.012 2.969 1.378 1.00 2.06 O ATOM 0 H ASP A 5 13.788 3.663 -2.908 1.00 1.13 H new ATOM 0 HA ASP A 5 15.251 2.342 -1.844 1.00 1.23 H new ATOM 0 HB2 ASP A 5 15.776 4.685 -0.870 1.00 1.49 H new ATOM 0 HB3 ASP A 5 14.971 4.128 0.583 1.00 1.49 H new ATOM 60 N MET A 6 12.735 1.428 -0.760 1.00 0.76 N ATOM 61 CA MET A 6 11.864 0.537 -0.031 1.00 0.60 C ATOM 62 C MET A 6 11.944 -0.872 -0.610 1.00 0.63 C ATOM 63 O MET A 6 12.345 -1.054 -1.759 1.00 0.75 O ATOM 64 CB MET A 6 10.443 1.065 -0.156 1.00 0.50 C ATOM 65 CG MET A 6 9.535 0.685 0.981 1.00 0.42 C ATOM 66 SD MET A 6 9.878 1.615 2.483 1.00 1.06 S ATOM 67 CE MET A 6 9.491 3.270 1.924 1.00 0.98 C ATOM 0 H MET A 6 12.383 1.686 -1.682 1.00 0.76 H new ATOM 0 HA MET A 6 12.165 0.493 1.016 1.00 0.60 H new ATOM 0 HB2 MET A 6 10.478 2.152 -0.229 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.012 0.697 -1.087 1.00 0.50 H new ATOM 0 HG2 MET A 6 8.499 0.850 0.684 1.00 0.42 H new ATOM 0 HG3 MET A 6 9.642 -0.380 1.186 1.00 0.42 H new ATOM 0 HE1 MET A 6 10.411 3.846 1.828 1.00 0.98 H new ATOM 0 HE2 MET A 6 8.992 3.220 0.956 1.00 0.98 H new ATOM 0 HE3 MET A 6 8.834 3.754 2.647 1.00 0.98 H new ATOM 77 N SER A 7 11.551 -1.868 0.174 1.00 0.69 N ATOM 78 CA SER A 7 11.529 -3.230 -0.292 1.00 0.85 C ATOM 79 C SER A 7 10.255 -3.467 -1.097 1.00 0.85 C ATOM 80 O SER A 7 9.558 -2.521 -1.469 1.00 1.44 O ATOM 81 CB SER A 7 11.602 -4.177 0.907 1.00 1.10 C ATOM 82 OG SER A 7 12.613 -3.773 1.819 1.00 1.67 O ATOM 0 H SER A 7 11.243 -1.747 1.139 1.00 0.69 H new ATOM 0 HA SER A 7 12.387 -3.421 -0.936 1.00 0.85 H new ATOM 0 HB2 SER A 7 10.638 -4.200 1.415 1.00 1.10 H new ATOM 0 HB3 SER A 7 11.804 -5.191 0.561 1.00 1.10 H new ATOM 0 HG SER A 7 12.316 -2.976 2.305 1.00 1.67 H new ATOM 88 N ASP A 8 9.948 -4.716 -1.353 1.00 0.60 N ATOM 89 CA ASP A 8 8.779 -5.066 -2.160 1.00 0.55 C ATOM 90 C ASP A 8 7.512 -5.071 -1.313 1.00 0.60 C ATOM 91 O ASP A 8 6.649 -4.202 -1.463 1.00 0.62 O ATOM 92 CB ASP A 8 8.968 -6.426 -2.830 1.00 0.76 C ATOM 93 CG ASP A 8 7.788 -6.803 -3.704 1.00 1.29 C ATOM 94 OD1 ASP A 8 7.768 -6.401 -4.887 1.00 1.94 O ATOM 95 OD2 ASP A 8 6.881 -7.507 -3.216 1.00 1.84 O ATOM 0 H ASP A 8 10.485 -5.516 -1.019 1.00 0.60 H new ATOM 0 HA ASP A 8 8.673 -4.307 -2.936 1.00 0.55 H new ATOM 0 HB2 ASP A 8 9.875 -6.408 -3.435 1.00 0.76 H new ATOM 0 HB3 ASP A 8 9.110 -7.189 -2.065 1.00 0.76 H new ATOM 100 N LEU A 9 7.413 -6.042 -0.409 1.00 0.76 N ATOM 101 CA LEU A 9 6.269 -6.141 0.487 1.00 0.92 C ATOM 102 C LEU A 9 6.192 -4.894 1.358 1.00 0.88 C ATOM 103 O LEU A 9 5.112 -4.364 1.610 1.00 0.95 O ATOM 104 CB LEU A 9 6.381 -7.390 1.368 1.00 1.14 C ATOM 105 CG LEU A 9 5.196 -7.647 2.303 1.00 1.35 C ATOM 106 CD1 LEU A 9 3.940 -7.951 1.502 1.00 1.44 C ATOM 107 CD2 LEU A 9 5.508 -8.789 3.254 1.00 1.55 C ATOM 0 H LEU A 9 8.114 -6.772 -0.279 1.00 0.76 H new ATOM 0 HA LEU A 9 5.361 -6.222 -0.110 1.00 0.92 H new ATOM 0 HB2 LEU A 9 6.506 -8.259 0.722 1.00 1.14 H new ATOM 0 HB3 LEU A 9 7.286 -7.308 1.971 1.00 1.14 H new ATOM 0 HG LEU A 9 5.020 -6.746 2.890 1.00 1.35 H new ATOM 0 HD11 LEU A 9 3.109 -8.131 2.183 1.00 1.44 H new ATOM 0 HD12 LEU A 9 3.705 -7.103 0.858 1.00 1.44 H new ATOM 0 HD13 LEU A 9 4.105 -8.837 0.889 1.00 1.44 H new ATOM 0 HD21 LEU A 9 4.655 -8.958 3.911 1.00 1.55 H new ATOM 0 HD22 LEU A 9 5.710 -9.694 2.682 1.00 1.55 H new ATOM 0 HD23 LEU A 9 6.383 -8.535 3.853 1.00 1.55 H new ATOM 119 N GLU A 10 7.360 -4.433 1.789 1.00 0.80 N ATOM 120 CA GLU A 10 7.495 -3.212 2.578 1.00 0.76 C ATOM 121 C GLU A 10 6.864 -2.020 1.857 1.00 0.66 C ATOM 122 O GLU A 10 6.196 -1.187 2.471 1.00 0.73 O ATOM 123 CB GLU A 10 8.980 -2.957 2.837 1.00 0.75 C ATOM 124 CG GLU A 10 9.276 -1.717 3.654 1.00 0.98 C ATOM 125 CD GLU A 10 10.757 -1.553 3.913 1.00 1.70 C ATOM 126 OE1 GLU A 10 11.524 -1.421 2.934 1.00 2.65 O ATOM 127 OE2 GLU A 10 11.158 -1.541 5.098 1.00 1.71 O ATOM 0 H GLU A 10 8.248 -4.899 1.600 1.00 0.80 H new ATOM 0 HA GLU A 10 6.971 -3.336 3.526 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.399 -3.822 3.350 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.493 -2.875 1.879 1.00 0.75 H new ATOM 0 HG2 GLU A 10 8.900 -0.838 3.130 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.745 -1.773 4.604 1.00 0.98 H new ATOM 134 N CYS A 11 7.057 -1.962 0.545 1.00 0.55 N ATOM 135 CA CYS A 11 6.499 -0.888 -0.268 1.00 0.51 C ATOM 136 C CYS A 11 4.985 -0.982 -0.296 1.00 0.68 C ATOM 137 O CYS A 11 4.282 0.025 -0.210 1.00 0.77 O ATOM 138 CB CYS A 11 7.053 -0.955 -1.693 1.00 0.44 C ATOM 139 SG CYS A 11 6.574 0.440 -2.760 1.00 0.55 S ATOM 0 H CYS A 11 7.598 -2.649 0.020 1.00 0.55 H new ATOM 0 HA CYS A 11 6.786 0.065 0.176 1.00 0.51 H new ATOM 0 HB2 CYS A 11 8.141 -1.001 -1.644 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.716 -1.882 -2.156 1.00 0.44 H new ATOM 0 HG CYS A 11 6.263 1.464 -2.022 1.00 0.55 H new ATOM 144 N MET A 12 4.479 -2.197 -0.395 1.00 0.78 N ATOM 145 CA MET A 12 3.045 -2.407 -0.405 1.00 0.98 C ATOM 146 C MET A 12 2.462 -2.154 0.982 1.00 1.07 C ATOM 147 O MET A 12 1.294 -1.810 1.111 1.00 1.23 O ATOM 148 CB MET A 12 2.708 -3.816 -0.900 1.00 1.11 C ATOM 149 CG MET A 12 3.118 -4.056 -2.347 1.00 1.09 C ATOM 150 SD MET A 12 2.567 -5.651 -2.988 1.00 1.28 S ATOM 151 CE MET A 12 3.514 -6.779 -1.970 1.00 1.27 C ATOM 0 H MET A 12 5.036 -3.048 -0.469 1.00 0.78 H new ATOM 0 HA MET A 12 2.593 -1.696 -1.097 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.205 -4.547 -0.262 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.635 -3.983 -0.800 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.709 -3.261 -2.970 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.204 -3.996 -2.425 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.376 -7.798 -2.331 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.571 -6.516 -2.022 1.00 1.27 H new ATOM 0 HE3 MET A 12 3.173 -6.710 -0.937 1.00 1.27 H new ATOM 161 N ASN A 13 3.291 -2.291 2.013 1.00 0.99 N ATOM 162 CA ASN A 13 2.856 -2.044 3.385 1.00 1.06 C ATOM 163 C ASN A 13 2.517 -0.577 3.600 1.00 1.03 C ATOM 164 O ASN A 13 1.403 -0.245 4.002 1.00 1.18 O ATOM 165 CB ASN A 13 3.922 -2.464 4.403 1.00 1.05 C ATOM 166 CG ASN A 13 4.047 -3.966 4.552 1.00 1.18 C ATOM 167 OD1 ASN A 13 3.091 -4.709 4.327 1.00 1.35 O ATOM 168 ND2 ASN A 13 5.220 -4.421 4.959 1.00 1.27 N ATOM 0 H ASN A 13 4.268 -2.572 1.925 1.00 0.99 H new ATOM 0 HA ASN A 13 1.962 -2.649 3.540 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.886 -2.054 4.100 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.681 -2.028 5.373 1.00 1.05 H new ATOM 0 HD21 ASN A 13 5.358 -5.422 5.098 1.00 1.27 H new ATOM 0 HD22 ASN A 13 5.986 -3.771 5.134 1.00 1.27 H new ATOM 175 N PHE A 14 3.472 0.308 3.319 1.00 0.87 N ATOM 176 CA PHE A 14 3.282 1.727 3.602 1.00 0.88 C ATOM 177 C PHE A 14 2.325 2.361 2.595 1.00 0.96 C ATOM 178 O PHE A 14 1.643 3.329 2.907 1.00 1.07 O ATOM 179 CB PHE A 14 4.628 2.483 3.633 1.00 0.76 C ATOM 180 CG PHE A 14 5.152 2.919 2.292 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.875 2.038 1.499 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.914 4.195 1.815 1.00 0.82 C ATOM 183 CE1 PHE A 14 6.350 2.425 0.262 1.00 0.93 C ATOM 184 CE2 PHE A 14 5.387 4.588 0.578 1.00 0.92 C ATOM 185 CZ PHE A 14 6.136 3.747 -0.171 1.00 0.94 C ATOM 0 H PHE A 14 4.372 0.071 2.902 1.00 0.87 H new ATOM 0 HA PHE A 14 2.836 1.807 4.593 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.516 3.364 4.265 1.00 0.76 H new ATOM 0 HB3 PHE A 14 5.374 1.844 4.106 1.00 0.76 H new ATOM 0 HD1 PHE A 14 6.068 1.037 1.855 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.351 4.893 2.417 1.00 0.82 H new ATOM 0 HE1 PHE A 14 6.879 1.723 -0.365 1.00 0.93 H new ATOM 0 HE2 PHE A 14 5.157 5.575 0.206 1.00 0.92 H new ATOM 0 HZ PHE A 14 6.569 4.089 -1.099 1.00 0.94 H new ATOM 195 N CYS A 15 2.267 1.803 1.392 1.00 0.97 N ATOM 196 CA CYS A 15 1.409 2.356 0.350 1.00 1.10 C ATOM 197 C CYS A 15 -0.039 1.869 0.470 1.00 1.28 C ATOM 198 O CYS A 15 -0.975 2.662 0.380 1.00 1.46 O ATOM 199 CB CYS A 15 1.966 2.010 -1.033 1.00 1.03 C ATOM 200 SG CYS A 15 0.952 2.611 -2.424 1.00 1.21 S ATOM 0 H CYS A 15 2.797 0.977 1.115 1.00 0.97 H new ATOM 0 HA CYS A 15 1.401 3.438 0.480 1.00 1.10 H new ATOM 0 HB2 CYS A 15 2.969 2.428 -1.123 1.00 1.03 H new ATOM 0 HB3 CYS A 15 2.064 0.927 -1.112 1.00 1.03 H new ATOM 0 HG CYS A 15 1.510 2.269 -3.547 1.00 1.21 H new ATOM 205 N HIS A 16 -0.229 0.571 0.691 1.00 1.30 N ATOM 206 CA HIS A 16 -1.572 -0.012 0.658 1.00 1.50 C ATOM 207 C HIS A 16 -2.304 0.172 1.981 1.00 1.52 C ATOM 208 O HIS A 16 -3.436 -0.286 2.138 1.00 1.95 O ATOM 209 CB HIS A 16 -1.517 -1.499 0.291 1.00 1.62 C ATOM 210 CG HIS A 16 -1.224 -1.763 -1.156 1.00 1.96 C ATOM 211 ND1 HIS A 16 -1.567 -2.935 -1.791 1.00 2.72 N ATOM 212 CD2 HIS A 16 -0.614 -1.000 -2.093 1.00 2.07 C ATOM 213 CE1 HIS A 16 -1.184 -2.879 -3.051 1.00 3.13 C ATOM 214 NE2 HIS A 16 -0.602 -1.716 -3.265 1.00 2.81 N ATOM 0 H HIS A 16 0.519 -0.093 0.893 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.130 0.521 -0.112 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.754 -1.984 0.899 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.470 -1.961 0.548 1.00 1.62 H new ATOM 0 HD2 HIS A 16 -0.210 -0.009 -1.946 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -1.324 -3.657 -3.786 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -0.209 -1.401 -4.152 1.00 2.81 H new