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 Set 1.1: A 12 ASN : amide:sc= -0.728 K(o=-0.73,f=0.37) USER MOD Set 1.2: A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -3.87! C(o=-3.9!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.221 -1.097 2.401 1.00 0.00 N ATOM 77 CA PHE A 7 -5.343 -2.231 1.994 1.00 0.00 C ATOM 78 C PHE A 7 -4.288 -1.750 0.994 1.00 0.00 C ATOM 79 O PHE A 7 -3.105 -1.761 1.272 1.00 0.00 O ATOM 80 CB PHE A 7 -6.282 -3.244 1.339 1.00 0.00 C ATOM 81 CG PHE A 7 -6.903 -4.117 2.402 1.00 0.00 C ATOM 82 CD1 PHE A 7 -7.512 -3.533 3.520 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.871 -5.510 2.271 1.00 0.00 C ATOM 84 CE1 PHE A 7 -8.089 -4.343 4.506 1.00 0.00 C ATOM 85 CE2 PHE A 7 -7.448 -6.320 3.257 1.00 0.00 C ATOM 86 CZ PHE A 7 -8.057 -5.736 4.374 1.00 0.00 C ATOM 0 HA PHE A 7 -4.806 -2.662 2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.060 -2.725 0.779 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.732 -3.857 0.626 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.537 -2.458 3.622 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.401 -5.960 1.409 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.559 -3.893 5.368 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.423 -7.395 3.156 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.502 -6.361 5.134 1.00 0.00 H new ATOM 96 N PHE A 8 -4.707 -1.327 -0.167 1.00 0.00 N ATOM 97 CA PHE A 8 -3.727 -0.846 -1.183 1.00 0.00 C ATOM 98 C PHE A 8 -2.717 0.104 -0.534 1.00 0.00 C ATOM 99 O PHE A 8 -1.522 -0.110 -0.593 1.00 0.00 O ATOM 100 CB PHE A 8 -4.567 -0.105 -2.224 1.00 0.00 C ATOM 101 CG PHE A 8 -3.656 0.651 -3.161 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.566 0.003 -3.752 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.903 2.001 -3.438 1.00 0.00 C ATOM 104 CE1 PHE A 8 -1.721 0.705 -4.620 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.058 2.703 -4.306 1.00 0.00 C ATOM 106 CZ PHE A 8 -1.967 2.055 -4.898 1.00 0.00 C ATOM 0 H PHE A 8 -5.685 -1.293 -0.456 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.157 -1.662 -1.626 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.177 -0.813 -2.785 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.252 0.585 -1.730 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.376 -1.039 -3.539 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.745 2.501 -2.982 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.879 0.205 -5.075 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.248 3.745 -4.519 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.316 2.596 -5.568 1.00 0.00 H new ATOM 116 N ARG A 9 -3.187 1.151 0.087 1.00 0.00 N ATOM 117 CA ARG A 9 -2.254 2.112 0.740 1.00 0.00 C ATOM 118 C ARG A 9 -1.282 1.364 1.658 1.00 0.00 C ATOM 119 O ARG A 9 -0.080 1.480 1.531 1.00 0.00 O ATOM 120 CB ARG A 9 -3.150 3.045 1.555 1.00 0.00 C ATOM 121 CG ARG A 9 -2.796 4.499 1.238 1.00 0.00 C ATOM 122 CD ARG A 9 -2.245 5.176 2.495 1.00 0.00 C ATOM 123 NE ARG A 9 -1.557 6.401 2.001 1.00 0.00 N ATOM 124 CZ ARG A 9 -0.750 7.058 2.789 1.00 0.00 C ATOM 125 NH1 ARG A 9 0.351 6.497 3.211 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.044 8.277 3.154 1.00 0.00 N ATOM 0 H ARG A 9 -4.177 1.382 0.170 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.651 2.658 0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.198 2.856 1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.021 2.852 2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.057 4.538 0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.679 5.030 0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.045 5.426 3.192 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.553 4.521 3.025 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.716 6.726 1.048 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.581 5.545 2.925 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.982 7.011 3.827 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.904 8.715 2.823 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.414 8.791 3.770 1.00 0.00 H new ATOM 140 N LEU A 10 -1.795 0.598 2.581 1.00 0.00 N ATOM 141 CA LEU A 10 -0.901 -0.156 3.505 1.00 0.00 C ATOM 142 C LEU A 10 0.153 -0.927 2.706 1.00 0.00 C ATOM 143 O LEU A 10 1.339 -0.802 2.941 1.00 0.00 O ATOM 144 CB LEU A 10 -1.824 -1.123 4.249 1.00 0.00 C ATOM 145 CG LEU A 10 -1.864 -0.752 5.731 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.443 -0.759 6.299 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.469 0.645 5.890 1.00 0.00 C ATOM 0 H LEU A 10 -2.794 0.461 2.735 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.364 0.501 4.189 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.828 -1.082 3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.469 -2.146 4.129 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.474 -1.477 6.270 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.472 -0.494 7.356 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.011 -1.753 6.186 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.168 -0.034 5.760 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.498 0.911 6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.859 1.369 5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.481 0.651 5.486 1.00 0.00 H new ATOM 159 N PHE A 11 -0.270 -1.724 1.763 1.00 0.00 N ATOM 160 CA PHE A 11 0.710 -2.501 0.949 1.00 0.00 C ATOM 161 C PHE A 11 1.752 -1.561 0.339 1.00 0.00 C ATOM 162 O PHE A 11 2.942 -1.747 0.503 1.00 0.00 O ATOM 163 CB PHE A 11 -0.125 -3.163 -0.148 1.00 0.00 C ATOM 164 CG PHE A 11 0.385 -4.564 -0.392 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.558 -5.443 0.684 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.682 -4.982 -1.694 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.030 -6.741 0.457 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.154 -6.281 -1.921 1.00 0.00 C ATOM 169 CZ PHE A 11 1.328 -7.160 -0.845 1.00 0.00 C ATOM 0 H PHE A 11 -1.250 -1.871 1.521 1.00 0.00 H new ATOM 0 HA PHE A 11 1.255 -3.234 1.544 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.174 -3.192 0.146 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.068 -2.578 -1.066 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.327 -5.120 1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.547 -4.303 -2.523 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.164 -7.419 1.287 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.384 -6.605 -2.925 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.692 -8.162 -1.020 1.00 0.00 H new ATOM 179 N ASN A 12 1.315 -0.552 -0.363 1.00 0.00 N ATOM 180 CA ASN A 12 2.281 0.399 -0.982 1.00 0.00 C ATOM 181 C ASN A 12 3.177 1.019 0.094 1.00 0.00 C ATOM 182 O ASN A 12 4.369 1.166 -0.085 1.00 0.00 O ATOM 183 CB ASN A 12 1.414 1.473 -1.641 1.00 0.00 C ATOM 184 CG ASN A 12 2.311 2.567 -2.225 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.942 3.724 -2.244 1.00 0.00 O ATOM 186 ND2 ASN A 12 3.481 2.248 -2.706 1.00 0.00 N ATOM 0 H ASN A 12 0.331 -0.345 -0.535 1.00 0.00 H new ATOM 0 HA ASN A 12 2.939 -0.091 -1.700 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.804 1.030 -2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.729 1.902 -0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.085 2.970 -3.098 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.791 1.276 -2.690 1.00 0.00 H new ATOM 193 N ARG A 13 2.611 1.381 1.213 1.00 0.00 N ATOM 194 CA ARG A 13 3.430 1.989 2.300 1.00 0.00 C ATOM 195 C ARG A 13 4.521 1.014 2.748 1.00 0.00 C ATOM 196 O ARG A 13 5.688 1.347 2.788 1.00 0.00 O ATOM 197 CB ARG A 13 2.444 2.252 3.440 1.00 0.00 C ATOM 198 CG ARG A 13 2.701 3.640 4.028 1.00 0.00 C ATOM 199 CD ARG A 13 3.268 3.499 5.442 1.00 0.00 C ATOM 200 NE ARG A 13 2.146 2.952 6.253 1.00 0.00 N ATOM 201 CZ ARG A 13 1.100 3.692 6.503 1.00 0.00 C ATOM 202 NH1 ARG A 13 1.239 4.974 6.696 1.00 0.00 N ATOM 203 NH2 ARG A 13 -0.085 3.147 6.559 1.00 0.00 N ATOM 0 H ARG A 13 1.617 1.282 1.421 1.00 0.00 H new ATOM 0 HA ARG A 13 3.932 2.901 1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.420 2.185 3.072 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.555 1.492 4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.400 4.190 3.398 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.774 4.214 4.052 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.129 2.831 5.457 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.604 4.460 5.830 1.00 0.00 H new ATOM 0 HE ARG A 13 2.194 1.999 6.613 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.165 5.399 6.652 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.422 5.552 6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.193 2.144 6.408 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.903 3.724 6.754 1.00 0.00 H new ATOM 217 N SER A 14 4.150 -0.192 3.084 1.00 0.00 N ATOM 218 CA SER A 14 5.167 -1.189 3.529 1.00 0.00 C ATOM 219 C SER A 14 6.188 -1.434 2.414 1.00 0.00 C ATOM 220 O SER A 14 7.381 -1.438 2.641 1.00 0.00 O ATOM 221 CB SER A 14 4.373 -2.461 3.818 1.00 0.00 C ATOM 222 OG SER A 14 4.696 -2.929 5.121 1.00 0.00 O ATOM 0 H SER A 14 3.188 -0.530 3.070 1.00 0.00 H new ATOM 0 HA SER A 14 5.725 -0.850 4.402 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.304 -2.261 3.745 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.605 -3.225 3.076 1.00 0.00 H new ATOM 0 HG SER A 14 4.187 -3.745 5.311 1.00 0.00 H new ATOM 228 N PHE A 15 5.727 -1.638 1.210 1.00 0.00 N ATOM 229 CA PHE A 15 6.672 -1.881 0.082 1.00 0.00 C ATOM 230 C PHE A 15 7.612 -0.685 -0.089 1.00 0.00 C ATOM 231 O PHE A 15 8.817 -0.833 -0.146 1.00 0.00 O ATOM 232 CB PHE A 15 5.783 -2.047 -1.151 1.00 0.00 C ATOM 233 CG PHE A 15 6.435 -3.004 -2.118 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.803 -4.287 -1.694 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.674 -2.610 -3.441 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.408 -5.175 -2.591 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.279 -3.497 -4.338 1.00 0.00 C ATOM 238 CZ PHE A 15 7.646 -4.780 -3.914 1.00 0.00 C ATOM 0 H PHE A 15 4.739 -1.647 0.958 1.00 0.00 H new ATOM 0 HA PHE A 15 7.301 -2.755 0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.803 -2.422 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.624 -1.081 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.620 -4.591 -0.674 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.391 -1.621 -3.769 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.691 -6.164 -2.263 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.463 -3.192 -5.358 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.112 -5.465 -4.607 1.00 0.00 H new ATOM 248 N THR A 16 7.069 0.500 -0.171 1.00 0.00 N ATOM 249 CA THR A 16 7.932 1.704 -0.337 1.00 0.00 C ATOM 250 C THR A 16 8.899 1.830 0.844 1.00 0.00 C ATOM 251 O THR A 16 10.097 1.933 0.669 1.00 0.00 O ATOM 252 CB THR A 16 6.962 2.886 -0.364 1.00 0.00 C ATOM 253 OG1 THR A 16 6.234 2.870 -1.584 1.00 0.00 O ATOM 254 CG2 THR A 16 7.746 4.195 -0.253 1.00 0.00 C ATOM 0 H THR A 16 6.067 0.686 -0.130 1.00 0.00 H new ATOM 0 HA THR A 16 8.540 1.654 -1.240 1.00 0.00 H new ATOM 0 HB THR A 16 6.270 2.808 0.474 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.610 3.626 -1.603 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.054 5.037 -0.272 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.305 4.206 0.683 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.439 4.276 -1.090 1.00 0.00 H new ATOM 262 N GLN A 17 8.388 1.820 2.044 1.00 0.00 N ATOM 263 CA GLN A 17 9.278 1.938 3.235 1.00 0.00 C ATOM 264 C GLN A 17 10.375 0.871 3.183 1.00 0.00 C ATOM 265 O GLN A 17 11.540 1.155 3.376 1.00 0.00 O ATOM 266 CB GLN A 17 8.363 1.710 4.438 1.00 0.00 C ATOM 267 CG GLN A 17 9.127 2.018 5.727 1.00 0.00 C ATOM 268 CD GLN A 17 10.088 0.869 6.038 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.666 -0.210 6.400 1.00 0.00 O ATOM 270 NE2 GLN A 17 11.373 1.059 5.911 1.00 0.00 N ATOM 0 H GLN A 17 7.393 1.735 2.252 1.00 0.00 H new ATOM 0 HA GLN A 17 9.779 2.905 3.283 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.482 2.347 4.364 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.010 0.679 4.450 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.681 2.951 5.620 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.428 2.155 6.552 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.727 1.966 5.607 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.023 0.300 6.116 1.00 0.00 H new