USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 98 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 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.295 X(o=-0.3,f=-0.43) USER MOD Single : A 20 SER OG : rot 18:sc=0.000793 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 27 HIS : no HE2:sc= -2.78 K(o=-2.8,f=-3.8) USER MOD Single : A 28 HIS :FLIP no HE2:sc= -0.159 F(o=-0.98,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 7.403 -11.516 -8.395 1.00 2.52 N ATOM 127 CA GLY A 12 8.370 -10.624 -9.007 1.00 41.55 C ATOM 128 C GLY A 12 7.837 -9.965 -10.264 1.00 74.23 C ATOM 129 O GLY A 12 8.590 -9.349 -11.017 1.00 1.10 O ATOM 0 HA2 GLY A 12 8.654 -9.854 -8.290 1.00 41.55 H new ATOM 0 HA3 GLY A 12 9.274 -11.184 -9.249 1.00 41.55 H new ATOM 133 N GLU A 13 6.534 -10.097 -10.492 1.00 74.34 N ATOM 134 CA GLU A 13 5.901 -9.512 -11.669 1.00 5.12 C ATOM 135 C GLU A 13 4.751 -8.594 -11.268 1.00 15.42 C ATOM 136 O GLU A 13 4.575 -8.277 -10.091 1.00 32.12 O ATOM 137 CB GLU A 13 5.390 -10.612 -12.601 1.00 34.12 C ATOM 138 CG GLU A 13 6.393 -11.730 -12.832 1.00 11.50 C ATOM 139 CD GLU A 13 6.123 -12.501 -14.109 1.00 50.02 C ATOM 140 OE1 GLU A 13 5.049 -12.293 -14.712 1.00 11.44 O ATOM 141 OE2 GLU A 13 6.985 -13.313 -14.506 1.00 53.32 O ATOM 0 H GLU A 13 5.896 -10.603 -9.878 1.00 74.34 H new ATOM 0 HA GLU A 13 6.649 -8.919 -12.196 1.00 5.12 H new ATOM 0 HB2 GLU A 13 4.477 -11.035 -12.183 1.00 34.12 H new ATOM 0 HB3 GLU A 13 5.125 -10.169 -13.561 1.00 34.12 H new ATOM 0 HG2 GLU A 13 7.398 -11.309 -12.872 1.00 11.50 H new ATOM 0 HG3 GLU A 13 6.368 -12.416 -11.985 1.00 11.50 H new ATOM 148 N CYS A 14 3.969 -8.168 -12.255 1.00 22.51 N ATOM 149 CA CYS A 14 2.836 -7.286 -12.008 1.00 15.14 C ATOM 150 C CYS A 14 1.700 -7.571 -12.987 1.00 4.11 C ATOM 151 O CYS A 14 1.880 -7.493 -14.203 1.00 1.44 O ATOM 152 CB CYS A 14 3.267 -5.823 -12.122 1.00 2.40 C ATOM 153 SG CYS A 14 2.300 -4.679 -11.085 1.00 51.22 S ATOM 0 H CYS A 14 4.100 -8.420 -13.235 1.00 22.51 H new ATOM 0 HA CYS A 14 2.476 -7.474 -10.997 1.00 15.14 H new ATOM 0 HB2 CYS A 14 4.319 -5.743 -11.848 1.00 2.40 H new ATOM 0 HB3 CYS A 14 3.184 -5.511 -13.163 1.00 2.40 H new ATOM 0 HG CYS A 14 2.741 -3.467 -11.249 1.00 51.22 H new ATOM 158 N CYS A 15 0.531 -7.902 -12.449 1.00 3.52 N ATOM 159 CA CYS A 15 -0.634 -8.199 -13.273 1.00 42.42 C ATOM 160 C CYS A 15 -1.673 -7.086 -13.167 1.00 61.13 C ATOM 161 O CYS A 15 -2.286 -6.892 -12.117 1.00 42.31 O ATOM 162 CB CYS A 15 -1.254 -9.533 -12.854 1.00 54.31 C ATOM 163 SG CYS A 15 -2.263 -10.323 -14.149 1.00 63.12 S ATOM 0 H CYS A 15 0.366 -7.971 -11.445 1.00 3.52 H new ATOM 0 HA CYS A 15 -0.307 -8.268 -14.310 1.00 42.42 H new ATOM 0 HB2 CYS A 15 -0.457 -10.216 -12.562 1.00 54.31 H new ATOM 0 HB3 CYS A 15 -1.874 -9.372 -11.972 1.00 54.31 H new ATOM 168 N CYS A 16 -1.866 -6.359 -14.262 1.00 52.53 N ATOM 169 CA CYS A 16 -2.830 -5.265 -14.294 1.00 73.43 C ATOM 170 C CYS A 16 -4.113 -5.692 -15.002 1.00 71.00 C ATOM 171 O CYS A 16 -4.100 -6.590 -15.843 1.00 41.23 O ATOM 172 CB CYS A 16 -2.228 -4.047 -14.997 1.00 71.01 C ATOM 173 SG CYS A 16 -0.594 -3.554 -14.361 1.00 0.12 S ATOM 0 H CYS A 16 -1.368 -6.507 -15.139 1.00 52.53 H new ATOM 0 HA CYS A 16 -3.074 -4.998 -13.266 1.00 73.43 H new ATOM 0 HB2 CYS A 16 -2.142 -4.261 -16.062 1.00 71.01 H new ATOM 0 HB3 CYS A 16 -2.914 -3.206 -14.896 1.00 71.01 H new ATOM 0 HG CYS A 16 -0.167 -2.517 -15.019 1.00 0.12 H new ATOM 178 N GLU A 17 -5.219 -5.041 -14.654 1.00 61.12 N ATOM 179 CA GLU A 17 -6.510 -5.354 -15.256 1.00 2.11 C ATOM 180 C GLU A 17 -6.452 -5.210 -16.774 1.00 65.40 C ATOM 181 O GLU A 17 -5.567 -4.557 -17.328 1.00 23.44 O ATOM 182 CB GLU A 17 -7.597 -4.440 -14.688 1.00 12.34 C ATOM 183 CG GLU A 17 -8.348 -5.044 -13.513 1.00 73.22 C ATOM 184 CD GLU A 17 -9.455 -4.142 -13.002 1.00 25.25 C ATOM 185 OE1 GLU A 17 -10.538 -4.664 -12.664 1.00 4.31 O ATOM 186 OE2 GLU A 17 -9.236 -2.914 -12.939 1.00 32.14 O ATOM 0 H GLU A 17 -5.247 -4.295 -13.959 1.00 61.12 H new ATOM 0 HA GLU A 17 -6.753 -6.389 -15.015 1.00 2.11 H new ATOM 0 HB2 GLU A 17 -7.142 -3.501 -14.373 1.00 12.34 H new ATOM 0 HB3 GLU A 17 -8.308 -4.201 -15.479 1.00 12.34 H new ATOM 0 HG2 GLU A 17 -8.774 -6.002 -13.812 1.00 73.22 H new ATOM 0 HG3 GLU A 17 -7.647 -5.246 -12.704 1.00 73.22 H new ATOM 193 N PRO A 18 -7.417 -5.836 -17.464 1.00 44.24 N ATOM 194 CA PRO A 18 -8.475 -6.616 -16.816 1.00 64.53 C ATOM 195 C PRO A 18 -7.947 -7.906 -16.197 1.00 2.13 C ATOM 196 O PRO A 18 -8.649 -8.575 -15.440 1.00 54.14 O ATOM 197 CB PRO A 18 -9.438 -6.930 -17.964 1.00 2.10 C ATOM 198 CG PRO A 18 -8.595 -6.878 -19.191 1.00 64.20 C ATOM 199 CD PRO A 18 -7.549 -5.829 -18.931 1.00 61.30 C ATOM 0 HA PRO A 18 -8.936 -6.072 -15.991 1.00 64.53 H new ATOM 0 HB2 PRO A 18 -9.896 -7.911 -17.840 1.00 2.10 H new ATOM 0 HB3 PRO A 18 -10.249 -6.203 -18.010 1.00 2.10 H new ATOM 0 HG2 PRO A 18 -8.136 -7.846 -19.390 1.00 64.20 H new ATOM 0 HG3 PRO A 18 -9.194 -6.624 -20.065 1.00 64.20 H new ATOM 0 HD2 PRO A 18 -6.606 -6.072 -19.421 1.00 61.30 H new ATOM 0 HD3 PRO A 18 -7.859 -4.852 -19.302 1.00 61.30 H new ATOM 207 N ASN A 19 -6.704 -8.248 -16.522 1.00 75.22 N ATOM 208 CA ASN A 19 -6.083 -9.458 -15.997 1.00 64.30 C ATOM 209 C ASN A 19 -6.190 -9.509 -14.476 1.00 4.20 C ATOM 210 O ASN A 19 -6.614 -8.543 -13.841 1.00 23.31 O ATOM 211 CB ASN A 19 -4.613 -9.526 -16.419 1.00 14.14 C ATOM 212 CG ASN A 19 -4.402 -9.080 -17.853 1.00 12.14 C ATOM 213 OD1 ASN A 19 -5.052 -9.579 -18.772 1.00 10.24 O ATOM 214 ND2 ASN A 19 -3.490 -8.136 -18.050 1.00 44.21 N ATOM 0 H ASN A 19 -6.108 -7.704 -17.146 1.00 75.22 H new ATOM 0 HA ASN A 19 -6.613 -10.317 -16.409 1.00 64.30 H new ATOM 0 HB2 ASN A 19 -4.018 -8.899 -15.755 1.00 14.14 H new ATOM 0 HB3 ASN A 19 -4.251 -10.548 -16.302 1.00 14.14 H new ATOM 0 HD21 ASN A 19 -3.304 -7.795 -18.993 1.00 44.21 H new ATOM 0 HD22 ASN A 19 -2.975 -7.751 -17.258 1.00 44.21 H new ATOM 221 N SER A 20 -5.802 -10.641 -13.898 1.00 64.11 N ATOM 222 CA SER A 20 -5.857 -10.819 -12.452 1.00 23.22 C ATOM 223 C SER A 20 -4.636 -11.587 -11.952 1.00 54.41 C ATOM 224 O SER A 20 -4.078 -12.421 -12.665 1.00 52.01 O ATOM 225 CB SER A 20 -7.136 -11.559 -12.056 1.00 61.43 C ATOM 226 OG SER A 20 -8.228 -10.664 -11.940 1.00 71.04 O ATOM 0 H SER A 20 -5.446 -11.449 -14.409 1.00 64.11 H new ATOM 0 HA SER A 20 -5.859 -9.832 -11.989 1.00 23.22 H new ATOM 0 HB2 SER A 20 -7.364 -12.321 -12.801 1.00 61.43 H new ATOM 0 HB3 SER A 20 -6.983 -12.075 -11.108 1.00 61.43 H new ATOM 0 HG SER A 20 -8.017 -9.829 -12.407 1.00 71.04 H new ATOM 232 N CYS A 21 -4.227 -11.298 -10.721 1.00 52.13 N ATOM 233 CA CYS A 21 -3.073 -11.959 -10.124 1.00 12.21 C ATOM 234 C CYS A 21 -3.512 -13.095 -9.204 1.00 55.53 C ATOM 235 O CYS A 21 -3.774 -12.882 -8.020 1.00 11.21 O ATOM 236 CB CYS A 21 -2.231 -10.950 -9.340 1.00 63.33 C ATOM 237 SG CYS A 21 -0.622 -11.599 -8.784 1.00 43.41 S ATOM 0 H CYS A 21 -4.678 -10.610 -10.118 1.00 52.13 H new ATOM 0 HA CYS A 21 -2.470 -12.379 -10.929 1.00 12.21 H new ATOM 0 HB2 CYS A 21 -2.061 -10.072 -9.963 1.00 63.33 H new ATOM 0 HB3 CYS A 21 -2.797 -10.618 -8.470 1.00 63.33 H new ATOM 0 HG CYS A 21 0.018 -10.673 -8.133 1.00 43.41 H new ATOM 242 N ILE A 22 -3.591 -14.300 -9.758 1.00 4.12 N ATOM 243 CA ILE A 22 -3.997 -15.469 -8.988 1.00 5.14 C ATOM 244 C ILE A 22 -3.032 -16.630 -9.202 1.00 21.34 C ATOM 245 O ILE A 22 -2.357 -16.709 -10.228 1.00 60.02 O ATOM 246 CB ILE A 22 -5.420 -15.923 -9.361 1.00 41.14 C ATOM 247 CG1 ILE A 22 -6.351 -14.714 -9.474 1.00 33.22 C ATOM 248 CG2 ILE A 22 -5.948 -16.911 -8.332 1.00 61.44 C ATOM 249 CD1 ILE A 22 -6.628 -14.039 -8.149 1.00 20.33 C ATOM 0 H ILE A 22 -3.379 -14.492 -10.737 1.00 4.12 H new ATOM 0 HA ILE A 22 -3.982 -15.176 -7.938 1.00 5.14 H new ATOM 0 HB ILE A 22 -5.384 -16.422 -10.329 1.00 41.14 H new ATOM 0 HG12 ILE A 22 -5.910 -13.988 -10.157 1.00 33.22 H new ATOM 0 HG13 ILE A 22 -7.296 -15.033 -9.915 1.00 33.22 H new ATOM 0 HG21 ILE A 22 -6.955 -17.222 -8.610 1.00 61.44 H new ATOM 0 HG22 ILE A 22 -5.295 -17.783 -8.297 1.00 61.44 H new ATOM 0 HG23 ILE A 22 -5.973 -16.436 -7.351 1.00 61.44 H new ATOM 0 HD11 ILE A 22 -7.295 -13.191 -8.305 1.00 20.33 H new ATOM 0 HD12 ILE A 22 -7.098 -14.750 -7.470 1.00 20.33 H new ATOM 0 HD13 ILE A 22 -5.691 -13.689 -7.716 1.00 20.33 H new ATOM 261 N ASP A 23 -2.973 -17.531 -8.227 1.00 14.23 N ATOM 262 CA ASP A 23 -2.093 -18.691 -8.309 1.00 55.20 C ATOM 263 C ASP A 23 -0.647 -18.261 -8.534 1.00 52.13 C ATOM 264 O ASP A 23 0.171 -19.034 -9.031 1.00 32.25 O ATOM 265 CB ASP A 23 -2.544 -19.620 -9.437 1.00 61.21 C ATOM 266 CG ASP A 23 -2.023 -21.034 -9.266 1.00 2.53 C ATOM 267 OD1 ASP A 23 -2.566 -21.767 -8.414 1.00 14.44 O ATOM 268 OD2 ASP A 23 -1.071 -21.406 -9.983 1.00 63.31 O ATOM 0 H ASP A 23 -3.524 -17.480 -7.370 1.00 14.23 H new ATOM 0 HA ASP A 23 -2.150 -19.228 -7.362 1.00 55.20 H new ATOM 0 HB2 ASP A 23 -3.633 -19.639 -9.474 1.00 61.21 H new ATOM 0 HB3 ASP A 23 -2.199 -19.222 -10.391 1.00 61.21 H new ATOM 273 N GLY A 24 -0.340 -17.021 -8.167 1.00 5.34 N ATOM 274 CA GLY A 24 1.008 -16.509 -8.338 1.00 13.14 C ATOM 275 C GLY A 24 1.326 -16.186 -9.784 1.00 61.20 C ATOM 276 O GLY A 24 2.455 -15.822 -10.113 1.00 44.24 O ATOM 0 H GLY A 24 -1.000 -16.362 -7.754 1.00 5.34 H new ATOM 0 HA2 GLY A 24 1.132 -15.611 -7.733 1.00 13.14 H new ATOM 0 HA3 GLY A 24 1.722 -17.244 -7.968 1.00 13.14 H new ATOM 280 N THR A 25 0.329 -16.321 -10.652 1.00 75.45 N ATOM 281 CA THR A 25 0.508 -16.045 -12.072 1.00 2.50 C ATOM 282 C THR A 25 -0.497 -15.009 -12.562 1.00 13.33 C ATOM 283 O THR A 25 -1.430 -14.646 -11.844 1.00 73.43 O ATOM 284 CB THR A 25 0.362 -17.324 -12.917 1.00 24.22 C ATOM 285 OG1 THR A 25 0.794 -17.077 -14.260 1.00 14.44 O ATOM 286 CG2 THR A 25 -1.080 -17.807 -12.923 1.00 72.20 C ATOM 0 H THR A 25 -0.612 -16.620 -10.396 1.00 75.45 H new ATOM 0 HA THR A 25 1.518 -15.653 -12.192 1.00 2.50 H new ATOM 0 HB THR A 25 0.986 -18.099 -12.473 1.00 24.22 H new ATOM 0 HG1 THR A 25 0.699 -17.896 -14.790 1.00 14.44 H new ATOM 0 HG21 THR A 25 -1.158 -18.711 -13.526 1.00 72.20 H new ATOM 0 HG22 THR A 25 -1.396 -18.023 -11.902 1.00 72.20 H new ATOM 0 HG23 THR A 25 -1.721 -17.033 -13.345 1.00 72.20 H new ATOM 294 N CYS A 26 -0.302 -14.535 -13.788 1.00 33.21 N ATOM 295 CA CYS A 26 -1.192 -13.541 -14.375 1.00 12.44 C ATOM 296 C CYS A 26 -2.330 -14.212 -15.139 1.00 4.21 C ATOM 297 O CYS A 26 -2.153 -14.653 -16.275 1.00 54.01 O ATOM 298 CB CYS A 26 -0.411 -12.615 -15.310 1.00 31.24 C ATOM 299 SG CYS A 26 -1.228 -11.018 -15.628 1.00 61.32 S ATOM 0 H CYS A 26 0.465 -14.824 -14.395 1.00 33.21 H new ATOM 0 HA CYS A 26 -1.621 -12.951 -13.565 1.00 12.44 H new ATOM 0 HB2 CYS A 26 0.573 -12.428 -14.880 1.00 31.24 H new ATOM 0 HB3 CYS A 26 -0.252 -13.125 -16.260 1.00 31.24 H new ATOM 304 N HIS A 27 -3.497 -14.285 -14.508 1.00 31.34 N ATOM 305 CA HIS A 27 -4.664 -14.902 -15.128 1.00 54.20 C ATOM 306 C HIS A 27 -5.330 -13.940 -16.108 1.00 34.24 C ATOM 307 O HIS A 27 -6.112 -13.075 -15.710 1.00 62.42 O ATOM 308 CB HIS A 27 -5.668 -15.335 -14.059 1.00 4.14 C ATOM 309 CG HIS A 27 -5.221 -16.523 -13.264 1.00 63.44 C ATOM 310 ND1 HIS A 27 -5.950 -17.691 -13.182 1.00 1.23 N ATOM 311 CD2 HIS A 27 -4.110 -16.721 -12.516 1.00 34.31 C ATOM 312 CE1 HIS A 27 -5.308 -18.555 -12.415 1.00 54.32 C ATOM 313 NE2 HIS A 27 -4.189 -17.991 -11.999 1.00 22.11 N ATOM 0 H HIS A 27 -3.660 -13.925 -13.568 1.00 31.34 H new ATOM 0 HA HIS A 27 -4.330 -15.781 -15.678 1.00 54.20 H new ATOM 0 HB2 HIS A 27 -5.847 -14.501 -13.381 1.00 4.14 H new ATOM 0 HB3 HIS A 27 -6.620 -15.566 -14.538 1.00 4.14 H new ATOM 0 HD1 HIS A 27 -6.845 -17.861 -13.641 1.00 1.23 H new ATOM 0 HD2 HIS A 27 -3.311 -16.013 -12.356 1.00 34.31 H new ATOM 0 HE1 HIS A 27 -5.642 -19.553 -12.170 1.00 54.32 H new ATOM 321 N HIS A 28 -5.016 -14.097 -17.390 1.00 5.44 N ATOM 322 CA HIS A 28 -5.584 -13.242 -18.426 1.00 45.11 C ATOM 323 C HIS A 28 -7.107 -13.237 -18.352 1.00 34.42 C ATOM 324 O HIS A 28 -7.706 -14.052 -17.650 1.00 63.11 O ATOM 325 CB HIS A 28 -5.130 -13.711 -19.809 1.00 31.12 C ATOM 326 CG HIS A 28 -5.589 -15.095 -20.152 1.00 25.12 C ATOM 327 ND1 HIS A 28 -6.245 -16.019 -19.412 1.00 53.33 N flip ATOM 328 CD2 HIS A 28 -5.382 -15.672 -21.387 1.00 21.12 C flip ATOM 329 CE1 HIS A 28 -6.423 -17.125 -20.206 1.00 45.20 C flip ATOM 330 NE2 HIS A 28 -5.894 -16.890 -21.393 1.00 25.31 N flip ATOM 0 H HIS A 28 -4.372 -14.808 -17.736 1.00 5.44 H new ATOM 0 HA HIS A 28 -5.227 -12.226 -18.260 1.00 45.11 H new ATOM 0 HB2 HIS A 28 -5.505 -13.016 -20.560 1.00 31.12 H new ATOM 0 HB3 HIS A 28 -4.042 -13.676 -19.857 1.00 31.12 H new ATOM 0 HD1 HIS A 28 -6.550 -15.913 -18.445 1.00 53.33 H new ATOM 0 HD2 HIS A 28 -4.880 -15.202 -22.219 1.00 21.12 H new ATOM 0 HE1 HIS A 28 -6.916 -18.039 -19.908 1.00 45.20 H new ATOM 338 N GLU A 29 -7.728 -12.314 -19.080 1.00 30.14 N ATOM 339 CA GLU A 29 -9.182 -12.204 -19.094 1.00 1.31 C ATOM 340 C GLU A 29 -9.705 -12.086 -20.523 1.00 24.32 C ATOM 341 O GLU A 29 -9.342 -11.165 -21.254 1.00 62.01 O ATOM 342 CB GLU A 29 -9.632 -10.993 -18.274 1.00 3.05 C ATOM 343 CG GLU A 29 -9.793 -11.288 -16.792 1.00 14.12 C ATOM 344 CD GLU A 29 -11.034 -12.107 -16.492 1.00 22.01 C ATOM 345 OE1 GLU A 29 -10.901 -13.331 -16.283 1.00 51.13 O ATOM 346 OE2 GLU A 29 -12.138 -11.523 -16.466 1.00 25.12 O ATOM 0 H GLU A 29 -7.247 -11.632 -19.667 1.00 30.14 H new ATOM 0 HA GLU A 29 -9.593 -13.110 -18.648 1.00 1.31 H new ATOM 0 HB2 GLU A 29 -8.906 -10.190 -18.399 1.00 3.05 H new ATOM 0 HB3 GLU A 29 -10.581 -10.630 -18.669 1.00 3.05 H new ATOM 0 HG2 GLU A 29 -8.914 -11.823 -16.434 1.00 14.12 H new ATOM 0 HG3 GLU A 29 -9.840 -10.349 -16.241 1.00 14.12 H new