USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 81:sc= 0.0117 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.095 -1.207 2.319 1.00 0.00 N ATOM 77 CA PHE A 7 -5.170 -2.315 1.944 1.00 0.00 C ATOM 78 C PHE A 7 -4.129 -1.816 0.938 1.00 0.00 C ATOM 79 O PHE A 7 -2.940 -1.874 1.180 1.00 0.00 O ATOM 80 CB PHE A 7 -6.064 -3.379 1.308 1.00 0.00 C ATOM 81 CG PHE A 7 -5.691 -4.739 1.847 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.073 -5.107 3.143 1.00 0.00 C ATOM 83 CD2 PHE A 7 -4.963 -5.633 1.052 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.728 -6.367 3.644 1.00 0.00 C ATOM 85 CE2 PHE A 7 -4.618 -6.894 1.553 1.00 0.00 C ATOM 86 CZ PHE A 7 -5.000 -7.261 2.848 1.00 0.00 C ATOM 0 HA PHE A 7 -4.621 -2.704 2.802 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.111 -3.165 1.523 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.952 -3.363 0.224 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.634 -4.418 3.756 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.668 -5.350 0.053 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.023 -6.650 4.644 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.057 -7.584 0.940 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.734 -8.234 3.234 1.00 0.00 H new ATOM 96 N PHE A 8 -4.567 -1.326 -0.189 1.00 0.00 N ATOM 97 CA PHE A 8 -3.603 -0.823 -1.209 1.00 0.00 C ATOM 98 C PHE A 8 -2.664 0.212 -0.583 1.00 0.00 C ATOM 99 O PHE A 8 -1.460 0.135 -0.718 1.00 0.00 O ATOM 100 CB PHE A 8 -4.470 -0.178 -2.290 1.00 0.00 C ATOM 101 CG PHE A 8 -3.793 -0.323 -3.632 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.839 -1.547 -4.311 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.121 0.767 -4.198 1.00 0.00 C ATOM 104 CE1 PHE A 8 -3.211 -1.681 -5.555 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.494 0.632 -5.442 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.538 -0.591 -6.121 1.00 0.00 C ATOM 0 H PHE A 8 -5.551 -1.252 -0.448 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.975 -1.618 -1.612 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.452 -0.650 -2.313 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.629 0.876 -2.063 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.359 -2.387 -3.875 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.086 1.711 -3.675 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.246 -2.625 -6.078 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.975 1.473 -5.879 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.053 -0.694 -7.081 1.00 0.00 H new ATOM 116 N ARG A 9 -3.208 1.182 0.101 1.00 0.00 N ATOM 117 CA ARG A 9 -2.347 2.221 0.734 1.00 0.00 C ATOM 118 C ARG A 9 -1.307 1.562 1.645 1.00 0.00 C ATOM 119 O ARG A 9 -0.120 1.787 1.512 1.00 0.00 O ATOM 120 CB ARG A 9 -3.306 3.085 1.554 1.00 0.00 C ATOM 121 CG ARG A 9 -2.831 4.539 1.530 1.00 0.00 C ATOM 122 CD ARG A 9 -1.698 4.723 2.542 1.00 0.00 C ATOM 123 NE ARG A 9 -1.313 6.157 2.431 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.211 7.089 2.599 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.031 7.030 3.613 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.289 8.080 1.753 1.00 0.00 N ATOM 0 H ARG A 9 -4.210 1.300 0.249 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.798 2.808 -0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.315 3.014 1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.351 2.723 2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.486 4.804 0.530 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.658 5.207 1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.027 4.480 3.552 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.856 4.069 2.315 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.347 6.411 2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.970 6.256 4.274 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.733 7.758 3.744 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.648 8.126 0.961 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.991 8.808 1.884 1.00 0.00 H new ATOM 140 N LEU A 10 -1.743 0.750 2.569 1.00 0.00 N ATOM 141 CA LEU A 10 -0.779 0.078 3.486 1.00 0.00 C ATOM 142 C LEU A 10 0.263 -0.702 2.678 1.00 0.00 C ATOM 143 O LEU A 10 1.452 -0.571 2.889 1.00 0.00 O ATOM 144 CB LEU A 10 -1.629 -0.875 4.326 1.00 0.00 C ATOM 145 CG LEU A 10 -1.447 -0.552 5.809 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.024 -0.915 6.240 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.680 0.944 6.036 1.00 0.00 C ATOM 0 H LEU A 10 -2.725 0.523 2.729 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.233 0.790 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.679 -0.782 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.338 -1.907 4.130 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.163 -1.127 6.396 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.106 -0.685 7.297 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.145 -1.979 6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.692 -0.340 5.653 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.551 1.176 7.093 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.963 1.517 5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.693 1.205 5.728 1.00 0.00 H new ATOM 159 N PHE A 11 -0.175 -1.513 1.754 1.00 0.00 N ATOM 160 CA PHE A 11 0.790 -2.300 0.934 1.00 0.00 C ATOM 161 C PHE A 11 1.813 -1.368 0.282 1.00 0.00 C ATOM 162 O PHE A 11 3.005 -1.590 0.354 1.00 0.00 O ATOM 163 CB PHE A 11 -0.065 -2.988 -0.132 1.00 0.00 C ATOM 164 CG PHE A 11 0.457 -4.384 -0.372 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.682 -5.244 0.709 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.718 -4.817 -1.677 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.166 -6.538 0.486 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.202 -6.112 -1.901 1.00 0.00 C ATOM 169 CZ PHE A 11 1.426 -6.973 -0.819 1.00 0.00 C ATOM 0 H PHE A 11 -1.159 -1.665 1.531 1.00 0.00 H new ATOM 0 HA PHE A 11 1.351 -3.018 1.532 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.105 -3.028 0.191 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.041 -2.415 -1.059 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.482 -4.909 1.716 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.546 -4.153 -2.511 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.339 -7.201 1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.403 -6.447 -2.908 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.799 -7.972 -0.991 1.00 0.00 H new ATOM 179 N ASN A 12 1.357 -0.323 -0.354 1.00 0.00 N ATOM 180 CA ASN A 12 2.305 0.623 -1.009 1.00 0.00 C ATOM 181 C ASN A 12 3.259 1.221 0.029 1.00 0.00 C ATOM 182 O ASN A 12 4.463 1.197 -0.133 1.00 0.00 O ATOM 183 CB ASN A 12 1.422 1.715 -1.615 1.00 0.00 C ATOM 184 CG ASN A 12 2.302 2.789 -2.254 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.965 2.541 -3.240 1.00 0.00 O ATOM 186 ND2 ASN A 12 2.336 3.983 -1.730 1.00 0.00 N ATOM 0 H ASN A 12 0.370 -0.084 -0.448 1.00 0.00 H new ATOM 0 HA ASN A 12 2.922 0.132 -1.762 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.755 1.285 -2.362 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.792 2.158 -0.843 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.919 4.707 -2.149 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.779 4.192 -0.901 1.00 0.00 H new ATOM 193 N ARG A 13 2.730 1.753 1.096 1.00 0.00 N ATOM 194 CA ARG A 13 3.607 2.351 2.144 1.00 0.00 C ATOM 195 C ARG A 13 4.656 1.332 2.599 1.00 0.00 C ATOM 196 O ARG A 13 5.842 1.594 2.572 1.00 0.00 O ATOM 197 CB ARG A 13 2.665 2.701 3.297 1.00 0.00 C ATOM 198 CG ARG A 13 3.337 3.723 4.214 1.00 0.00 C ATOM 199 CD ARG A 13 4.634 3.132 4.774 1.00 0.00 C ATOM 200 NE ARG A 13 5.060 4.082 5.838 1.00 0.00 N ATOM 201 CZ ARG A 13 4.833 3.802 7.092 1.00 0.00 C ATOM 202 NH1 ARG A 13 5.580 2.930 7.714 1.00 0.00 N ATOM 203 NH2 ARG A 13 3.856 4.393 7.726 1.00 0.00 N ATOM 0 H ARG A 13 1.729 1.800 1.288 1.00 0.00 H new ATOM 0 HA ARG A 13 4.148 3.225 1.781 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.731 3.106 2.907 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.413 1.802 3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.551 4.638 3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.666 3.992 5.029 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.471 2.133 5.179 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.394 3.041 3.998 1.00 0.00 H new ATOM 0 HE ARG A 13 5.529 4.952 5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.342 2.467 7.220 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.401 2.712 8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.271 5.073 7.241 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.678 4.174 8.706 1.00 0.00 H new ATOM 217 N SER A 14 4.228 0.171 3.014 1.00 0.00 N ATOM 218 CA SER A 14 5.201 -0.863 3.470 1.00 0.00 C ATOM 219 C SER A 14 6.202 -1.173 2.354 1.00 0.00 C ATOM 220 O SER A 14 7.392 -1.264 2.583 1.00 0.00 O ATOM 221 CB SER A 14 4.352 -2.094 3.785 1.00 0.00 C ATOM 222 OG SER A 14 4.889 -2.755 4.922 1.00 0.00 O ATOM 0 H SER A 14 3.247 -0.106 3.057 1.00 0.00 H new ATOM 0 HA SER A 14 5.779 -0.535 4.334 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.320 -1.799 3.975 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.339 -2.770 2.930 1.00 0.00 H new ATOM 0 HG SER A 14 4.346 -3.544 5.128 1.00 0.00 H new ATOM 228 N PHE A 15 5.731 -1.335 1.148 1.00 0.00 N ATOM 229 CA PHE A 15 6.657 -1.638 0.020 1.00 0.00 C ATOM 230 C PHE A 15 7.716 -0.539 -0.104 1.00 0.00 C ATOM 231 O PHE A 15 8.900 -0.808 -0.150 1.00 0.00 O ATOM 232 CB PHE A 15 5.769 -1.670 -1.224 1.00 0.00 C ATOM 233 CG PHE A 15 5.763 -3.066 -1.803 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.944 -3.814 -1.835 1.00 0.00 C ATOM 235 CD2 PHE A 15 4.575 -3.609 -2.307 1.00 0.00 C ATOM 236 CE1 PHE A 15 6.940 -5.107 -2.371 1.00 0.00 C ATOM 237 CE2 PHE A 15 4.570 -4.902 -2.843 1.00 0.00 C ATOM 238 CZ PHE A 15 5.752 -5.651 -2.876 1.00 0.00 C ATOM 0 H PHE A 15 4.745 -1.271 0.895 1.00 0.00 H new ATOM 0 HA PHE A 15 7.190 -2.578 0.164 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.754 -1.367 -0.967 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.136 -0.959 -1.964 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.860 -3.394 -1.446 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.663 -3.031 -2.282 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.852 -5.685 -2.395 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.654 -5.322 -3.231 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.748 -6.648 -3.291 1.00 0.00 H new ATOM 248 N THR A 16 7.299 0.696 -0.159 1.00 0.00 N ATOM 249 CA THR A 16 8.283 1.810 -0.280 1.00 0.00 C ATOM 250 C THR A 16 9.222 1.818 0.929 1.00 0.00 C ATOM 251 O THR A 16 10.426 1.893 0.790 1.00 0.00 O ATOM 252 CB THR A 16 7.437 3.085 -0.311 1.00 0.00 C ATOM 253 OG1 THR A 16 6.676 3.116 -1.510 1.00 0.00 O ATOM 254 CG2 THR A 16 8.352 4.308 -0.252 1.00 0.00 C ATOM 0 H THR A 16 6.321 0.982 -0.125 1.00 0.00 H new ATOM 0 HA THR A 16 8.908 1.715 -1.168 1.00 0.00 H new ATOM 0 HB THR A 16 6.765 3.097 0.547 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.883 2.549 -1.409 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.748 5.215 -0.274 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.935 4.282 0.669 1.00 0.00 H new ATOM 0 HG23 THR A 16 9.026 4.300 -1.108 1.00 0.00 H new ATOM 262 N GLN A 17 8.680 1.741 2.113 1.00 0.00 N ATOM 263 CA GLN A 17 9.543 1.743 3.330 1.00 0.00 C ATOM 264 C GLN A 17 10.449 0.509 3.338 1.00 0.00 C ATOM 265 O GLN A 17 11.631 0.595 3.603 1.00 0.00 O ATOM 266 CB GLN A 17 8.569 1.702 4.507 1.00 0.00 C ATOM 267 CG GLN A 17 8.852 2.876 5.446 1.00 0.00 C ATOM 268 CD GLN A 17 9.790 2.421 6.565 1.00 0.00 C ATOM 269 OE1 GLN A 17 10.990 2.367 6.385 1.00 0.00 O ATOM 270 NE2 GLN A 17 9.290 2.088 7.725 1.00 0.00 N ATOM 0 H GLN A 17 7.678 1.677 2.291 1.00 0.00 H new ATOM 0 HA GLN A 17 10.195 2.615 3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.542 1.752 4.145 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.672 0.760 5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.303 3.699 4.891 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.920 3.250 5.869 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.283 2.133 7.878 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.907 1.783 8.478 1.00 0.00 H new