USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0107 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 12.038 -0.885 1.637 1.00 49.71 N ATOM 150 CA PRO A 11 11.886 -0.882 3.088 1.00 50.02 C ATOM 151 C PRO A 11 13.208 -0.575 3.779 1.00 50.51 C ATOM 152 O PRO A 11 13.231 -0.114 4.920 1.00 49.49 O ATOM 153 CB PRO A 11 11.376 -2.295 3.415 1.00 49.82 C ATOM 154 CG PRO A 11 11.860 -3.155 2.279 1.00 49.82 C ATOM 155 CD PRO A 11 11.745 -2.200 1.051 1.00 50.00 C ATOM 0 HA PRO A 11 11.200 -0.111 3.439 1.00 50.02 H new ATOM 0 HB2 PRO A 11 11.768 -2.645 4.370 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.289 -2.315 3.490 1.00 49.82 H new ATOM 0 HG2 PRO A 11 12.885 -3.492 2.435 1.00 49.82 H new ATOM 0 HG3 PRO A 11 11.246 -4.047 2.157 1.00 49.82 H new ATOM 0 HD2 PRO A 11 12.455 -2.461 0.267 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.751 -2.232 0.605 1.00 50.00 H new ATOM 163 N VAL A 12 14.309 -0.832 3.081 1.00 49.53 N ATOM 164 CA VAL A 12 15.637 -0.561 3.617 1.00 50.07 C ATOM 165 C VAL A 12 15.856 0.933 3.819 1.00 50.51 C ATOM 166 O VAL A 12 16.567 1.348 4.733 1.00 49.49 O ATOM 167 CB VAL A 12 16.742 -1.111 2.696 1.00 49.91 C ATOM 168 CG1 VAL A 12 18.112 -0.661 3.180 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.675 -2.629 2.629 1.00 49.73 C ATOM 0 H VAL A 12 14.307 -1.228 2.141 1.00 49.53 H new ATOM 0 HA VAL A 12 15.695 -1.067 4.581 1.00 50.07 H new ATOM 0 HB VAL A 12 16.582 -0.714 1.693 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.881 -1.059 2.517 1.00 49.73 H new ATOM 0 HG12 VAL A 12 18.159 0.428 3.178 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.279 -1.029 4.192 1.00 49.73 H new ATOM 0 HG21 VAL A 12 17.463 -2.999 1.974 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.809 -3.044 3.628 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.705 -2.933 2.237 1.00 49.73 H new ATOM 179 N VAL A 13 15.239 1.737 2.961 1.00 49.53 N ATOM 180 CA VAL A 13 15.290 3.188 3.097 1.00 50.07 C ATOM 181 C VAL A 13 14.588 3.646 4.370 1.00 50.51 C ATOM 182 O VAL A 13 15.062 4.549 5.061 1.00 49.49 O ATOM 183 CB VAL A 13 14.649 3.893 1.887 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.532 5.389 2.143 1.00 49.73 C ATOM 185 CG2 VAL A 13 15.461 3.631 0.628 1.00 49.73 C ATOM 0 H VAL A 13 14.697 1.408 2.162 1.00 49.53 H new ATOM 0 HA VAL A 13 16.344 3.462 3.148 1.00 50.07 H new ATOM 0 HB VAL A 13 13.647 3.488 1.742 1.00 49.91 H new ATOM 0 HG11 VAL A 13 14.077 5.872 1.278 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.911 5.560 3.022 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.524 5.808 2.312 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.994 4.136 -0.218 1.00 49.73 H new ATOM 0 HG22 VAL A 13 16.474 4.010 0.763 1.00 49.73 H new ATOM 0 HG23 VAL A 13 15.497 2.559 0.435 1.00 49.73 H new ATOM 195 N HIS A 14 13.457 3.020 4.675 1.00 49.53 N ATOM 196 CA HIS A 14 12.708 3.335 5.885 1.00 50.07 C ATOM 197 C HIS A 14 13.372 2.733 7.116 1.00 50.51 C ATOM 198 O HIS A 14 13.179 3.211 8.234 1.00 49.49 O ATOM 199 CB HIS A 14 11.263 2.838 5.772 1.00 49.92 C ATOM 200 CG HIS A 14 10.431 3.620 4.804 1.00 50.22 C ATOM 201 ND1 HIS A 14 10.011 4.909 5.056 1.00 49.30 N ATOM 202 CD2 HIS A 14 9.941 3.295 3.585 1.00 49.95 C ATOM 203 CE1 HIS A 14 9.298 5.344 4.032 1.00 50.25 C ATOM 204 NE2 HIS A 14 9.241 4.384 3.126 1.00 49.64 N ATOM 0 H HIS A 14 13.038 2.290 4.099 1.00 49.53 H new ATOM 0 HA HIS A 14 12.700 4.419 5.996 1.00 50.07 H new ATOM 0 HB2 HIS A 14 11.271 1.791 5.468 1.00 49.92 H new ATOM 0 HB3 HIS A 14 10.796 2.880 6.756 1.00 49.92 H new ATOM 0 HD2 HIS A 14 10.075 2.355 3.070 1.00 49.95 H new ATOM 0 HE1 HIS A 14 8.840 6.319 3.950 1.00 50.25 H new ATOM 0 HE2 HIS A 14 8.756 4.442 2.231 1.00 49.64 H new ATOM 212 N PHE A 15 14.154 1.680 6.904 1.00 49.53 N ATOM 213 CA PHE A 15 14.986 1.118 7.963 1.00 50.07 C ATOM 214 C PHE A 15 16.136 2.052 8.315 1.00 50.51 C ATOM 215 O PHE A 15 16.467 2.229 9.487 1.00 49.49 O ATOM 216 CB PHE A 15 15.528 -0.251 7.546 1.00 49.82 C ATOM 217 CG PHE A 15 14.467 -1.301 7.385 1.00 50.00 C ATOM 218 CD1 PHE A 15 13.193 -1.103 7.898 1.00 49.88 C ATOM 219 CD2 PHE A 15 14.739 -2.488 6.724 1.00 49.88 C ATOM 220 CE1 PHE A 15 12.215 -2.069 7.751 1.00 49.88 C ATOM 221 CE2 PHE A 15 13.764 -3.455 6.575 1.00 49.88 C ATOM 222 CZ PHE A 15 12.500 -3.245 7.090 1.00 49.88 C ATOM 0 H PHE A 15 14.229 1.198 6.008 1.00 49.53 H new ATOM 0 HA PHE A 15 14.363 0.998 8.849 1.00 50.07 H new ATOM 0 HB2 PHE A 15 16.068 -0.146 6.605 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.249 -0.588 8.291 1.00 49.82 H new ATOM 0 HD1 PHE A 15 12.963 -0.185 8.418 1.00 49.88 H new ATOM 0 HD2 PHE A 15 15.726 -2.659 6.320 1.00 49.88 H new ATOM 0 HE1 PHE A 15 11.227 -1.902 8.154 1.00 49.88 H new ATOM 0 HE2 PHE A 15 13.990 -4.375 6.056 1.00 49.88 H new ATOM 0 HZ PHE A 15 11.736 -4.000 6.975 1.00 49.88 H new ATOM 232 N PHE A 16 16.741 2.649 7.293 1.00 49.53 N ATOM 233 CA PHE A 16 17.713 3.717 7.497 1.00 50.07 C ATOM 234 C PHE A 16 17.110 4.868 8.290 1.00 50.51 C ATOM 235 O PHE A 16 17.730 5.389 9.216 1.00 49.49 O ATOM 236 CB PHE A 16 18.239 4.223 6.152 1.00 49.82 C ATOM 237 CG PHE A 16 19.190 5.381 6.271 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.519 5.174 6.606 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.755 6.679 6.048 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.394 6.238 6.715 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.628 7.744 6.155 1.00 49.88 C ATOM 242 CZ PHE A 16 20.949 7.523 6.490 1.00 49.88 C ATOM 0 H PHE A 16 16.575 2.411 6.315 1.00 49.53 H new ATOM 0 HA PHE A 16 18.543 3.307 8.072 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.741 3.404 5.637 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.394 4.521 5.530 1.00 49.82 H new ATOM 0 HD1 PHE A 16 20.875 4.170 6.784 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.722 6.859 5.788 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.427 6.063 6.977 1.00 49.88 H new ATOM 0 HE2 PHE A 16 19.277 8.750 5.977 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.632 8.355 6.576 1.00 49.88 H new ATOM 252 N LYS A 17 15.895 5.261 7.922 1.00 49.53 N ATOM 253 CA LYS A 17 15.164 6.284 8.661 1.00 50.07 C ATOM 254 C LYS A 17 14.922 5.856 10.102 1.00 50.51 C ATOM 255 O LYS A 17 14.982 6.673 11.021 1.00 49.49 O ATOM 256 CB LYS A 17 13.833 6.593 7.972 1.00 49.82 C ATOM 257 CG LYS A 17 13.967 7.337 6.649 1.00 49.82 C ATOM 258 CD LYS A 17 12.606 7.595 6.021 1.00 49.82 C ATOM 259 CE LYS A 17 12.739 8.318 4.689 1.00 50.21 C ATOM 260 NZ LYS A 17 11.414 8.609 4.078 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.395 4.886 7.116 1.00 49.53 H new ATOM 0 HA LYS A 17 15.774 7.187 8.673 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.303 5.657 7.796 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.217 7.186 8.648 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.480 8.285 6.812 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.582 6.755 5.963 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.086 6.648 5.873 1.00 49.82 H new ATOM 0 HD3 LYS A 17 11.997 8.190 6.701 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.283 9.251 4.836 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.329 7.709 4.003 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 11.550 9.102 3.172 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 10.904 7.718 3.914 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 10.860 9.211 4.720 1.00 49.70 H new ATOM 274 N ASN A 18 14.647 4.570 10.293 1.00 49.53 N ATOM 275 CA ASN A 18 14.445 4.020 11.628 1.00 50.07 C ATOM 276 C ASN A 18 15.721 4.098 12.456 1.00 50.51 C ATOM 277 O ASN A 18 15.673 4.262 13.675 1.00 49.49 O ATOM 278 CB ASN A 18 13.944 2.588 11.569 1.00 49.82 C ATOM 279 CG ASN A 18 13.559 2.026 12.909 1.00 50.55 C ATOM 280 OD1 ASN A 18 12.631 2.513 13.566 1.00 49.45 O ATOM 281 ND2 ASN A 18 14.317 1.057 13.354 1.00 49.38 N ATOM 0 H ASN A 18 14.559 3.889 9.539 1.00 49.53 H new ATOM 0 HA ASN A 18 13.682 4.628 12.113 1.00 50.07 H new ATOM 0 HB2 ASN A 18 13.081 2.541 10.904 1.00 49.82 H new ATOM 0 HB3 ASN A 18 14.719 1.959 11.130 1.00 49.82 H new ATOM 0 HD21 ASN A 18 14.155 0.668 14.283 1.00 49.38 H new ATOM 0 HD22 ASN A 18 15.070 0.690 12.772 1.00 49.38 H new ATOM 288 N ILE A 19 16.863 3.980 11.786 1.00 49.53 N ATOM 289 CA ILE A 19 18.156 4.048 12.456 1.00 50.07 C ATOM 290 C ILE A 19 18.474 5.472 12.895 1.00 50.51 C ATOM 291 O ILE A 19 18.903 5.702 14.026 1.00 49.49 O ATOM 292 CB ILE A 19 19.290 3.534 11.551 1.00 49.91 C ATOM 293 CG1 ILE A 19 19.147 2.028 11.320 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.644 3.856 12.162 1.00 49.73 C ATOM 295 CD1 ILE A 19 20.034 1.492 10.220 1.00 49.73 C ATOM 0 H ILE A 19 16.919 3.837 10.778 1.00 49.53 H new ATOM 0 HA ILE A 19 18.088 3.407 13.335 1.00 50.07 H new ATOM 0 HB ILE A 19 19.220 4.038 10.587 1.00 49.91 H new ATOM 0 HG12 ILE A 19 19.378 1.504 12.248 1.00 49.82 H new ATOM 0 HG13 ILE A 19 18.108 1.804 11.078 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.435 3.486 11.510 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.744 4.935 12.277 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.726 3.378 13.138 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.876 0.419 10.116 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.789 1.988 9.281 1.00 49.73 H new ATOM 0 HD13 ILE A 19 21.078 1.683 10.469 1.00 49.73 H new ATOM 307 N VAL A 20 18.261 6.425 11.994 1.00 49.53 N ATOM 308 CA VAL A 20 18.720 7.793 12.202 1.00 50.07 C ATOM 309 C VAL A 20 17.656 8.628 12.904 1.00 50.51 C ATOM 310 O VAL A 20 17.949 9.695 13.445 1.00 49.49 O ATOM 311 CB VAL A 20 19.098 8.473 10.873 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.170 7.670 10.151 1.00 49.73 C ATOM 313 CG2 VAL A 20 17.870 8.633 9.989 1.00 49.73 C ATOM 0 H VAL A 20 17.773 6.275 11.111 1.00 49.53 H new ATOM 0 HA VAL A 20 19.607 7.734 12.832 1.00 50.07 H new ATOM 0 HB VAL A 20 19.497 9.463 11.094 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.426 8.164 9.214 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.058 7.602 10.779 1.00 49.73 H new ATOM 0 HG13 VAL A 20 19.795 6.668 9.942 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.155 9.115 9.054 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.444 7.652 9.776 1.00 49.73 H new ATOM 0 HG23 VAL A 20 17.129 9.246 10.502 1.00 49.73 H new