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 -59:sc= 0.467 USER MOD Single : A 16 THR OG1 : rot -46:sc= 0.259 USER MOD Single : A 17 GLN : amide:sc= -0.542 K(o=-0.54,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.073 -1.355 2.373 1.00 0.00 N ATOM 77 CA PHE A 7 -5.051 -2.388 2.030 1.00 0.00 C ATOM 78 C PHE A 7 -4.058 -1.830 1.008 1.00 0.00 C ATOM 79 O PHE A 7 -2.858 -1.933 1.174 1.00 0.00 O ATOM 80 CB PHE A 7 -5.848 -3.546 1.428 1.00 0.00 C ATOM 81 CG PHE A 7 -5.835 -4.715 2.383 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.908 -4.494 3.763 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.750 -6.023 1.887 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.896 -5.579 4.648 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.738 -7.107 2.772 1.00 0.00 C ATOM 86 CZ PHE A 7 -5.811 -6.886 4.153 1.00 0.00 C ATOM 0 HA PHE A 7 -4.470 -2.700 2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.874 -3.233 1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.417 -3.840 0.471 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.974 -3.486 4.146 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.694 -6.194 0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.952 -5.408 5.713 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.672 -8.115 2.390 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.802 -7.723 4.836 1.00 0.00 H new ATOM 96 N PHE A 8 -4.546 -1.241 -0.049 1.00 0.00 N ATOM 97 CA PHE A 8 -3.629 -0.679 -1.081 1.00 0.00 C ATOM 98 C PHE A 8 -2.648 0.306 -0.437 1.00 0.00 C ATOM 99 O PHE A 8 -1.447 0.153 -0.533 1.00 0.00 O ATOM 100 CB PHE A 8 -4.541 0.044 -2.071 1.00 0.00 C ATOM 101 CG PHE A 8 -3.740 0.466 -3.280 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.795 -0.406 -3.834 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.942 1.730 -3.846 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.052 -0.013 -4.954 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.200 2.123 -4.966 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.254 1.251 -5.520 1.00 0.00 C ATOM 0 H PHE A 8 -5.541 -1.124 -0.243 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.032 -1.451 -1.566 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.358 -0.611 -2.374 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.991 0.917 -1.597 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.639 -1.382 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.671 2.403 -3.418 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.323 -0.685 -5.381 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.357 3.098 -5.403 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.681 1.554 -6.384 1.00 0.00 H new ATOM 116 N ARG A 9 -3.152 1.314 0.221 1.00 0.00 N ATOM 117 CA ARG A 9 -2.248 2.307 0.869 1.00 0.00 C ATOM 118 C ARG A 9 -1.247 1.594 1.782 1.00 0.00 C ATOM 119 O ARG A 9 -0.050 1.768 1.664 1.00 0.00 O ATOM 120 CB ARG A 9 -3.172 3.209 1.688 1.00 0.00 C ATOM 121 CG ARG A 9 -2.415 4.469 2.111 1.00 0.00 C ATOM 122 CD ARG A 9 -2.864 5.649 1.246 1.00 0.00 C ATOM 123 NE ARG A 9 -4.097 6.162 1.906 1.00 0.00 N ATOM 124 CZ ARG A 9 -4.406 7.427 1.818 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.563 8.335 2.228 1.00 0.00 N ATOM 126 NH2 ARG A 9 -5.557 7.783 1.319 1.00 0.00 N ATOM 0 H ARG A 9 -4.149 1.493 0.338 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.667 2.873 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.049 3.479 1.099 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.531 2.676 2.568 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.603 4.683 3.163 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.341 4.314 2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.093 6.418 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.066 5.334 0.222 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.700 5.525 2.427 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.662 8.056 2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.805 9.324 2.159 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.215 7.073 0.998 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.799 8.771 1.250 1.00 0.00 H new ATOM 140 N LEU A 10 -1.728 0.791 2.692 1.00 0.00 N ATOM 141 CA LEU A 10 -0.802 0.067 3.611 1.00 0.00 C ATOM 142 C LEU A 10 0.278 -0.662 2.807 1.00 0.00 C ATOM 143 O LEU A 10 1.455 -0.545 3.083 1.00 0.00 O ATOM 144 CB LEU A 10 -1.686 -0.935 4.354 1.00 0.00 C ATOM 145 CG LEU A 10 -0.846 -1.695 5.381 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.559 -1.684 6.734 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.659 -3.141 4.916 1.00 0.00 C ATOM 0 H LEU A 10 -2.720 0.605 2.839 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.287 0.742 4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.504 -0.415 4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.135 -1.633 3.648 1.00 0.00 H new ATOM 0 HG LEU A 10 0.128 -1.215 5.480 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.960 -2.226 7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.693 -0.655 7.066 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.533 -2.164 6.636 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.060 -3.684 5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.633 -3.620 4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.150 -3.150 3.952 1.00 0.00 H new ATOM 159 N PHE A 11 -0.114 -1.413 1.815 1.00 0.00 N ATOM 160 CA PHE A 11 0.891 -2.148 0.993 1.00 0.00 C ATOM 161 C PHE A 11 1.887 -1.166 0.372 1.00 0.00 C ATOM 162 O PHE A 11 3.083 -1.280 0.554 1.00 0.00 O ATOM 163 CB PHE A 11 0.078 -2.849 -0.094 1.00 0.00 C ATOM 164 CG PHE A 11 0.382 -4.328 -0.078 1.00 0.00 C ATOM 165 CD1 PHE A 11 -0.349 -5.184 0.755 1.00 0.00 C ATOM 166 CD2 PHE A 11 1.396 -4.843 -0.895 1.00 0.00 C ATOM 167 CE1 PHE A 11 -0.067 -6.555 0.771 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.678 -6.215 -0.879 1.00 0.00 C ATOM 169 CZ PHE A 11 0.947 -7.071 -0.046 1.00 0.00 C ATOM 0 H PHE A 11 -1.086 -1.550 1.537 1.00 0.00 H new ATOM 0 HA PHE A 11 1.472 -2.855 1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.987 -2.684 0.071 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.318 -2.428 -1.070 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.131 -4.786 1.385 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.960 -4.183 -1.537 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.631 -7.215 1.413 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.460 -6.613 -1.509 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.165 -8.129 -0.034 1.00 0.00 H new ATOM 179 N ASN A 12 1.403 -0.201 -0.363 1.00 0.00 N ATOM 180 CA ASN A 12 2.323 0.787 -0.996 1.00 0.00 C ATOM 181 C ASN A 12 3.291 1.352 0.047 1.00 0.00 C ATOM 182 O ASN A 12 4.489 1.382 -0.156 1.00 0.00 O ATOM 183 CB ASN A 12 1.411 1.889 -1.534 1.00 0.00 C ATOM 184 CG ASN A 12 1.875 2.300 -2.932 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.185 2.072 -3.906 1.00 0.00 O ATOM 186 ND2 ASN A 12 3.025 2.901 -3.074 1.00 0.00 N ATOM 0 H ASN A 12 0.411 -0.054 -0.552 1.00 0.00 H new ATOM 0 HA ASN A 12 2.930 0.340 -1.783 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.380 1.537 -1.571 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.430 2.750 -0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.344 3.179 -4.002 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.605 3.093 -2.257 1.00 0.00 H new ATOM 193 N ARG A 13 2.782 1.799 1.162 1.00 0.00 N ATOM 194 CA ARG A 13 3.674 2.362 2.217 1.00 0.00 C ATOM 195 C ARG A 13 4.700 1.312 2.656 1.00 0.00 C ATOM 196 O ARG A 13 5.889 1.561 2.669 1.00 0.00 O ATOM 197 CB ARG A 13 2.742 2.719 3.375 1.00 0.00 C ATOM 198 CG ARG A 13 2.738 4.235 3.577 1.00 0.00 C ATOM 199 CD ARG A 13 3.887 4.629 4.510 1.00 0.00 C ATOM 200 NE ARG A 13 3.935 6.116 4.453 1.00 0.00 N ATOM 201 CZ ARG A 13 4.967 6.715 3.924 1.00 0.00 C ATOM 202 NH1 ARG A 13 5.452 6.299 2.786 1.00 0.00 N ATOM 203 NH2 ARG A 13 5.514 7.731 4.533 1.00 0.00 N ATOM 0 H ARG A 13 1.788 1.799 1.389 1.00 0.00 H new ATOM 0 HA ARG A 13 4.236 3.228 1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.732 2.367 3.165 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.070 2.221 4.287 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.845 4.741 2.617 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.786 4.554 4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.708 4.278 5.526 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.830 4.191 4.183 1.00 0.00 H new ATOM 0 HE ARG A 13 3.162 6.666 4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.025 5.505 2.309 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.258 6.768 2.373 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.135 8.057 5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.320 8.199 4.120 1.00 0.00 H new ATOM 217 N SER A 14 4.248 0.143 3.016 1.00 0.00 N ATOM 218 CA SER A 14 5.198 -0.921 3.453 1.00 0.00 C ATOM 219 C SER A 14 6.159 -1.274 2.315 1.00 0.00 C ATOM 220 O SER A 14 7.351 -1.397 2.511 1.00 0.00 O ATOM 221 CB SER A 14 4.316 -2.120 3.802 1.00 0.00 C ATOM 222 OG SER A 14 4.031 -2.852 2.617 1.00 0.00 O ATOM 0 H SER A 14 3.263 -0.123 3.027 1.00 0.00 H new ATOM 0 HA SER A 14 5.810 -0.606 4.298 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.821 -2.759 4.526 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.390 -1.782 4.267 1.00 0.00 H new ATOM 0 HG SER A 14 3.581 -2.268 1.972 1.00 0.00 H new ATOM 228 N PHE A 15 5.648 -1.437 1.124 1.00 0.00 N ATOM 229 CA PHE A 15 6.534 -1.780 -0.025 1.00 0.00 C ATOM 230 C PHE A 15 7.612 -0.708 -0.201 1.00 0.00 C ATOM 231 O PHE A 15 8.782 -1.009 -0.343 1.00 0.00 O ATOM 232 CB PHE A 15 5.608 -1.813 -1.242 1.00 0.00 C ATOM 233 CG PHE A 15 5.368 -3.246 -1.655 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.053 -4.209 -0.690 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.464 -3.611 -3.003 1.00 0.00 C ATOM 236 CE1 PHE A 15 4.831 -5.537 -1.072 1.00 0.00 C ATOM 237 CE2 PHE A 15 5.242 -4.939 -3.386 1.00 0.00 C ATOM 238 CZ PHE A 15 4.927 -5.902 -2.421 1.00 0.00 C ATOM 0 H PHE A 15 4.657 -1.348 0.898 1.00 0.00 H new ATOM 0 HA PHE A 15 7.051 -2.728 0.121 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.661 -1.329 -1.005 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.053 -1.256 -2.066 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.981 -3.927 0.350 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.709 -2.868 -3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.586 -6.280 -0.327 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.314 -5.220 -4.426 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.758 -6.927 -2.716 1.00 0.00 H new ATOM 248 N THR A 16 7.230 0.539 -0.192 1.00 0.00 N ATOM 249 CA THR A 16 8.235 1.629 -0.357 1.00 0.00 C ATOM 250 C THR A 16 9.177 1.667 0.849 1.00 0.00 C ATOM 251 O THR A 16 10.378 1.546 0.715 1.00 0.00 O ATOM 252 CB THR A 16 7.414 2.916 -0.439 1.00 0.00 C ATOM 253 OG1 THR A 16 6.695 3.094 0.773 1.00 0.00 O ATOM 254 CG2 THR A 16 6.432 2.825 -1.607 1.00 0.00 C ATOM 0 H THR A 16 6.266 0.851 -0.078 1.00 0.00 H new ATOM 0 HA THR A 16 8.858 1.487 -1.240 1.00 0.00 H new ATOM 0 HB THR A 16 8.082 3.763 -0.595 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.263 2.251 1.024 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.848 3.743 -1.664 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.984 2.688 -2.537 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.763 1.978 -1.455 1.00 0.00 H new ATOM 262 N GLN A 17 8.640 1.834 2.027 1.00 0.00 N ATOM 263 CA GLN A 17 9.506 1.879 3.241 1.00 0.00 C ATOM 264 C GLN A 17 10.354 0.608 3.334 1.00 0.00 C ATOM 265 O GLN A 17 11.460 0.624 3.836 1.00 0.00 O ATOM 266 CB GLN A 17 8.533 1.963 4.417 1.00 0.00 C ATOM 267 CG GLN A 17 8.765 3.269 5.181 1.00 0.00 C ATOM 268 CD GLN A 17 9.980 3.116 6.097 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.838 2.879 7.280 1.00 0.00 O ATOM 270 NE2 GLN A 17 11.179 3.244 5.596 1.00 0.00 N ATOM 0 H GLN A 17 7.641 1.941 2.202 1.00 0.00 H new ATOM 0 HA GLN A 17 10.199 2.720 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.505 1.918 4.056 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.675 1.111 5.081 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.925 4.089 4.481 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.882 3.520 5.769 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.298 3.443 4.603 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.996 3.145 6.198 1.00 0.00 H new