USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 119 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 5 SER OG : rot 37:sc= 0.128 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.375 K(o=-0.38,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.147 (180deg=-0.824) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 10.701 3.632 -1.687 1.00 51.14 N ATOM 53 CA SER A 5 11.814 4.329 -2.320 1.00 32.31 C ATOM 54 C SER A 5 11.848 5.795 -1.899 1.00 4.00 C ATOM 55 O SER A 5 12.917 6.391 -1.768 1.00 12.40 O ATOM 56 CB SER A 5 11.708 4.226 -3.843 1.00 43.22 C ATOM 57 OG SER A 5 11.604 2.875 -4.257 1.00 74.42 O ATOM 0 HA SER A 5 12.740 3.854 -1.994 1.00 32.31 H new ATOM 0 HB2 SER A 5 10.837 4.783 -4.189 1.00 43.22 H new ATOM 0 HB3 SER A 5 12.583 4.684 -4.303 1.00 43.22 H new ATOM 0 HG SER A 5 11.062 2.376 -3.611 1.00 74.42 H new ATOM 63 N PHE A 6 10.669 6.370 -1.688 1.00 21.44 N ATOM 64 CA PHE A 6 10.561 7.767 -1.282 1.00 21.02 C ATOM 65 C PHE A 6 10.993 7.946 0.170 1.00 54.33 C ATOM 66 O PHE A 6 11.627 8.940 0.521 1.00 50.11 O ATOM 67 CB PHE A 6 9.126 8.264 -1.464 1.00 55.11 C ATOM 68 CG PHE A 6 8.869 8.875 -2.812 1.00 34.30 C ATOM 69 CD1 PHE A 6 8.650 8.073 -3.921 1.00 71.13 C ATOM 70 CD2 PHE A 6 8.848 10.251 -2.971 1.00 53.22 C ATOM 71 CE1 PHE A 6 8.414 8.633 -5.162 1.00 20.43 C ATOM 72 CE2 PHE A 6 8.612 10.817 -4.210 1.00 2.21 C ATOM 73 CZ PHE A 6 8.394 10.007 -5.307 1.00 64.52 C ATOM 0 H PHE A 6 9.775 5.891 -1.791 1.00 21.44 H new ATOM 0 HA PHE A 6 11.225 8.356 -1.915 1.00 21.02 H new ATOM 0 HB2 PHE A 6 8.440 7.430 -1.315 1.00 55.11 H new ATOM 0 HB3 PHE A 6 8.905 9.001 -0.692 1.00 55.11 H new ATOM 0 HD1 PHE A 6 8.664 6.998 -3.814 1.00 71.13 H new ATOM 0 HD2 PHE A 6 9.018 10.889 -2.117 1.00 53.22 H new ATOM 0 HE1 PHE A 6 8.245 7.997 -6.018 1.00 20.43 H new ATOM 0 HE2 PHE A 6 8.598 11.891 -4.320 1.00 2.21 H new ATOM 0 HZ PHE A 6 8.208 10.446 -6.276 1.00 64.52 H new ATOM 83 N GLU A 7 10.644 6.975 1.009 1.00 2.45 N ATOM 84 CA GLU A 7 10.994 7.027 2.424 1.00 2.34 C ATOM 85 C GLU A 7 12.484 6.763 2.625 1.00 23.12 C ATOM 86 O GLU A 7 13.073 7.198 3.614 1.00 25.12 O ATOM 87 CB GLU A 7 10.173 6.005 3.213 1.00 52.24 C ATOM 88 CG GLU A 7 10.609 4.568 2.985 1.00 54.23 C ATOM 89 CD GLU A 7 11.502 4.046 4.094 1.00 23.11 C ATOM 90 OE1 GLU A 7 12.084 4.873 4.826 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 11.617 2.810 4.230 1.00 12.41 O ATOM 0 H GLU A 7 10.120 6.144 0.734 1.00 2.45 H new ATOM 0 HA GLU A 7 10.766 8.027 2.792 1.00 2.34 H new ATOM 0 HB2 GLU A 7 10.248 6.234 4.276 1.00 52.24 H new ATOM 0 HB3 GLU A 7 9.123 6.105 2.938 1.00 52.24 H new ATOM 0 HG2 GLU A 7 9.727 3.933 2.905 1.00 54.23 H new ATOM 0 HG3 GLU A 7 11.138 4.499 2.035 1.00 54.23 H new ATOM 98 N GLU A 8 13.086 6.048 1.680 1.00 52.21 N ATOM 99 CA GLU A 8 14.506 5.725 1.755 1.00 2.14 C ATOM 100 C GLU A 8 15.357 6.904 1.293 1.00 41.12 C ATOM 101 O GLU A 8 16.462 7.086 1.802 1.00 14.14 O ATOM 102 CB GLU A 8 14.817 4.492 0.903 1.00 33.22 C ATOM 103 CG GLU A 8 15.435 3.349 1.690 1.00 32.21 C ATOM 104 CD GLU A 8 16.853 3.038 1.251 1.00 34.50 C ATOM 105 OE1 GLU A 8 17.022 2.473 0.151 1.00 64.13 O ATOM 106 OE2 GLU A 8 17.793 3.360 2.008 1.00 63.23 O1- ATOM 0 H GLU A 8 12.613 5.682 0.854 1.00 52.21 H new ATOM 0 HA GLU A 8 14.749 5.509 2.795 1.00 2.14 H new ATOM 0 HB2 GLU A 8 13.897 4.143 0.434 1.00 33.22 H new ATOM 0 HB3 GLU A 8 15.496 4.778 0.100 1.00 33.22 H new ATOM 0 HG2 GLU A 8 15.434 3.601 2.751 1.00 32.21 H new ATOM 0 HG3 GLU A 8 14.819 2.458 1.573 1.00 32.21 H new ATOM 133 N TYR A 10 14.369 9.660 1.651 1.00 4.51 N ATOM 134 CA TYR A 10 13.934 10.538 2.731 1.00 72.41 C ATOM 135 C TYR A 10 14.725 10.264 4.007 1.00 3.43 C ATOM 136 O TYR A 10 14.611 10.996 4.990 1.00 44.45 O ATOM 137 CB TYR A 10 12.439 10.354 2.995 1.00 25.42 C ATOM 138 CG TYR A 10 11.901 11.251 4.087 1.00 11.52 C ATOM 139 CD1 TYR A 10 11.986 12.634 3.980 1.00 72.52 C ATOM 140 CD2 TYR A 10 11.311 10.717 5.225 1.00 12.12 C ATOM 141 CE1 TYR A 10 11.497 13.459 4.975 1.00 51.21 C ATOM 142 CE2 TYR A 10 10.818 11.534 6.224 1.00 61.43 C ATOM 143 CZ TYR A 10 10.914 12.904 6.095 1.00 74.31 C ATOM 144 OH TYR A 10 10.426 13.721 7.089 1.00 73.44 O ATOM 0 HA TYR A 10 14.118 11.568 2.425 1.00 72.41 H new ATOM 0 HB2 TYR A 10 11.890 10.548 2.074 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.252 9.315 3.265 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.442 13.072 3.104 1.00 72.52 H new ATOM 0 HD2 TYR A 10 11.236 9.645 5.331 1.00 12.12 H new ATOM 0 HE1 TYR A 10 11.571 14.532 4.876 1.00 51.21 H new ATOM 0 HE2 TYR A 10 10.360 11.102 7.102 1.00 61.43 H new ATOM 0 HH TYR A 10 10.047 13.172 7.807 1.00 73.44 H new ATOM 154 N ARG A 11 15.526 9.204 3.982 1.00 51.35 N ATOM 155 CA ARG A 11 16.335 8.831 5.136 1.00 63.33 C ATOM 156 C ARG A 11 17.788 8.599 4.729 1.00 1.32 C ATOM 157 O ARG A 11 18.632 8.275 5.563 1.00 44.11 O ATOM 158 CB ARG A 11 15.772 7.572 5.797 1.00 53.45 C ATOM 159 CG ARG A 11 15.111 7.833 7.140 1.00 52.13 C ATOM 160 CD ARG A 11 15.126 6.592 8.019 1.00 63.34 C ATOM 161 NE ARG A 11 13.842 6.373 8.680 1.00 41.52 N ATOM 162 CZ ARG A 11 13.672 5.532 9.694 1.00 31.41 C ATOM 163 NH1 ARG A 11 14.698 4.835 10.161 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 12.472 5.388 10.243 1.00 54.13 N ATOM 0 H ARG A 11 15.632 8.589 3.176 1.00 51.35 H new ATOM 0 HA ARG A 11 16.302 9.653 5.851 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.045 7.114 5.127 1.00 53.45 H new ATOM 0 HB3 ARG A 11 16.579 6.851 5.932 1.00 53.45 H new ATOM 0 HG2 ARG A 11 15.627 8.647 7.649 1.00 52.13 H new ATOM 0 HG3 ARG A 11 14.082 8.157 6.983 1.00 52.13 H new ATOM 0 HD2 ARG A 11 15.374 5.721 7.412 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.909 6.690 8.771 1.00 63.34 H new ATOM 0 HE ARG A 11 13.032 6.894 8.345 1.00 41.52 H new ATOM 0 HH11 ARG A 11 15.621 4.944 9.742 1.00 41.22 H new ATOM 0 HH12 ARG A 11 14.564 4.190 10.940 1.00 41.22 H new ATOM 0 HH21 ARG A 11 11.680 5.923 9.886 1.00 54.13 H new ATOM 0 HH22 ARG A 11 12.342 4.742 11.022 1.00 54.13 H new ATOM 178 N ASN A 12 18.070 8.766 3.441 1.00 71.41 N ATOM 179 CA ASN A 12 19.419 8.574 2.923 1.00 4.45 C ATOM 180 C ASN A 12 19.891 9.808 2.160 1.00 12.30 C ATOM 181 O ASN A 12 21.088 10.088 2.148 1.00 31.22 O ATOM 182 CB ASN A 12 19.467 7.347 2.009 1.00 53.30 C ATOM 183 CG ASN A 12 20.763 6.573 2.148 1.00 24.40 C ATOM 184 OD1 ASN A 12 20.879 5.680 2.987 1.00 23.44 O ATOM 185 ND2 ASN A 12 21.747 6.913 1.323 1.00 15.33 N ATOM 0 H ASN A 12 17.382 9.034 2.737 1.00 71.41 H new ATOM 0 HA ASN A 12 20.087 8.415 3.770 1.00 4.45 H new ATOM 0 HB2 ASN A 12 18.628 6.691 2.242 1.00 53.30 H new ATOM 0 HB3 ASN A 12 19.346 7.664 0.973 1.00 53.30 H new ATOM 0 HD21 ASN A 12 22.643 6.427 1.370 1.00 15.33 H new ATOM 0 HD22 ASN A 12 21.607 7.660 0.643 1.00 15.33 H new ATOM 212 N TYR A 14 17.893 12.770 2.328 1.00 55.20 N ATOM 213 CA TYR A 14 17.398 13.734 3.304 1.00 60.40 C ATOM 214 C TYR A 14 18.332 13.818 4.508 1.00 64.30 C ATOM 215 O TYR A 14 18.470 14.872 5.130 1.00 13.10 O ATOM 216 CB TYR A 14 15.991 13.350 3.763 1.00 14.01 C ATOM 217 CG TYR A 14 14.957 14.423 3.507 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.433 14.621 2.235 1.00 52.21 C ATOM 219 CD2 TYR A 14 14.504 15.240 4.536 1.00 61.33 C ATOM 220 CE1 TYR A 14 13.489 15.600 1.996 1.00 54.41 C ATOM 221 CE2 TYR A 14 13.559 16.220 4.306 1.00 74.34 C ATOM 222 CZ TYR A 14 13.054 16.397 3.034 1.00 25.14 C ATOM 223 OH TYR A 14 12.114 17.374 2.801 1.00 44.30 O ATOM 0 HA TYR A 14 17.362 14.712 2.825 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.688 12.436 3.252 1.00 14.01 H new ATOM 0 HB3 TYR A 14 16.014 13.126 4.830 1.00 14.01 H new ATOM 0 HD1 TYR A 14 14.770 13.998 1.419 1.00 52.21 H new ATOM 0 HD2 TYR A 14 14.898 15.106 5.533 1.00 61.33 H new ATOM 0 HE1 TYR A 14 13.093 15.741 1.001 1.00 54.41 H new ATOM 0 HE2 TYR A 14 13.217 16.845 5.118 1.00 74.34 H new ATOM 0 HH TYR A 14 11.917 17.844 3.638 1.00 44.30 H new ATOM 233 N THR A 15 18.973 12.699 4.831 1.00 1.21 N ATOM 234 CA THR A 15 19.894 12.644 5.959 1.00 54.32 C ATOM 235 C THR A 15 21.221 13.313 5.619 1.00 44.11 C ATOM 236 O THR A 15 21.861 13.917 6.479 1.00 53.11 O ATOM 237 CB THR A 15 20.161 11.191 6.396 1.00 53.12 C ATOM 238 OG1 THR A 15 20.763 11.173 7.695 1.00 35.51 O ATOM 239 CG2 THR A 15 21.070 10.485 5.401 1.00 72.31 C ATOM 0 H THR A 15 18.871 11.818 4.327 1.00 1.21 H new ATOM 0 HA THR A 15 19.420 13.181 6.780 1.00 54.32 H new ATOM 0 HB THR A 15 19.207 10.664 6.430 1.00 53.12 H new ATOM 0 HG1 THR A 15 20.928 10.246 7.966 1.00 35.51 H new ATOM 0 HG21 THR A 15 21.244 9.461 5.731 1.00 72.31 H new ATOM 0 HG22 THR A 15 20.596 10.475 4.419 1.00 72.31 H new ATOM 0 HG23 THR A 15 22.022 11.013 5.339 1.00 72.31 H new ATOM 247 N MET A 16 21.629 13.201 4.359 1.00 71.45 N ATOM 248 CA MET A 16 22.880 13.797 3.906 1.00 44.15 C ATOM 249 C MET A 16 22.735 15.307 3.742 1.00 22.24 C ATOM 250 O MET A 16 23.717 16.046 3.814 1.00 32.53 O ATOM 251 CB MET A 16 23.319 13.169 2.581 1.00 44.42 C ATOM 252 CG MET A 16 24.801 13.337 2.291 1.00 75.13 C ATOM 253 SD MET A 16 25.768 11.885 2.749 1.00 30.21 S ATOM 254 CE MET A 16 27.221 12.656 3.458 1.00 45.23 C ATOM 0 H MET A 16 21.112 12.703 3.634 1.00 71.45 H new ATOM 0 HA MET A 16 23.641 13.602 4.662 1.00 44.15 H new ATOM 0 HB2 MET A 16 23.078 12.106 2.595 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.745 13.616 1.769 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.939 13.540 1.229 1.00 75.13 H new ATOM 0 HG3 MET A 16 25.177 14.205 2.833 1.00 75.13 H new ATOM 0 HE1 MET A 16 27.917 11.885 3.789 1.00 45.23 H new ATOM 0 HE2 MET A 16 27.704 13.282 2.707 1.00 45.23 H new ATOM 0 HE3 MET A 16 26.928 13.271 4.309 1.00 45.23 H new ATOM 264 N VAL A 17 21.505 15.758 3.522 1.00 10.14 N ATOM 265 CA VAL A 17 21.231 17.180 3.350 1.00 20.15 C ATOM 266 C VAL A 17 21.248 17.909 4.688 1.00 65.23 C ATOM 267 O VAL A 17 21.759 19.025 4.794 1.00 73.41 O ATOM 268 CB VAL A 17 19.870 17.411 2.668 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.582 18.899 2.540 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.834 16.733 1.307 1.00 4.15 C ATOM 0 H VAL A 17 20.682 15.159 3.459 1.00 10.14 H new ATOM 0 HA VAL A 17 22.020 17.579 2.713 1.00 20.15 H new ATOM 0 HB VAL A 17 19.092 16.968 3.290 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.616 19.042 2.056 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.562 19.352 3.531 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.361 19.370 1.941 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.865 16.907 0.839 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.621 17.144 0.675 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.991 15.661 1.430 1.00 4.15 H new ATOM 280 N LEU A 18 20.685 17.272 5.709 1.00 4.52 N ATOM 281 CA LEU A 18 20.635 17.860 7.044 1.00 41.03 C ATOM 282 C LEU A 18 22.005 17.808 7.713 1.00 50.02 C ATOM 283 O LEU A 18 22.343 18.669 8.527 1.00 24.12 O ATOM 284 CB LEU A 18 19.605 17.128 7.906 1.00 31.12 C ATOM 285 CG LEU A 18 20.091 15.851 8.593 1.00 73.10 C ATOM 286 CD1 LEU A 18 20.662 16.168 9.966 1.00 11.04 C ATOM 287 CD2 LEU A 18 18.957 14.842 8.704 1.00 32.11 C ATOM 0 H LEU A 18 20.257 16.349 5.638 1.00 4.52 H new ATOM 0 HA LEU A 18 20.340 18.904 6.944 1.00 41.03 H new ATOM 0 HB2 LEU A 18 19.248 17.816 8.673 1.00 31.12 H new ATOM 0 HB3 LEU A 18 18.749 16.877 7.279 1.00 31.12 H new ATOM 0 HG LEU A 18 20.883 15.412 7.986 1.00 73.10 H new ATOM 0 HD11 LEU A 18 21.003 15.247 10.440 1.00 11.04 H new ATOM 0 HD12 LEU A 18 21.502 16.855 9.861 1.00 11.04 H new ATOM 0 HD13 LEU A 18 19.891 16.630 10.583 1.00 11.04 H new ATOM 0 HD21 LEU A 18 19.320 13.939 9.195 1.00 32.11 H new ATOM 0 HD22 LEU A 18 18.144 15.271 9.289 1.00 32.11 H new ATOM 0 HD23 LEU A 18 18.594 14.592 7.707 1.00 32.11 H new ATOM 299 N HIS A 19 22.791 16.795 7.364 1.00 44.42 N ATOM 300 CA HIS A 19 24.126 16.632 7.929 1.00 25.20 C ATOM 301 C HIS A 19 25.091 17.660 7.347 1.00 24.21 C ATOM 302 O HIS A 19 25.748 18.397 8.082 1.00 35.45 O ATOM 303 CB HIS A 19 24.646 15.219 7.664 1.00 24.15 C ATOM 304 CG HIS A 19 26.123 15.076 7.871 1.00 62.05 C ATOM 305 ND1 HIS A 19 27.054 15.439 6.921 1.00 40.34 N ATOM 306 CD2 HIS A 19 26.828 14.609 8.927 1.00 65.14 C ATOM 307 CE1 HIS A 19 28.268 15.199 7.384 1.00 32.12 C ATOM 308 NE2 HIS A 19 28.158 14.695 8.600 1.00 33.43 N ATOM 0 H HIS A 19 22.527 16.074 6.692 1.00 44.42 H new ATOM 0 HA HIS A 19 24.060 16.790 9.005 1.00 25.20 H new ATOM 0 HB2 HIS A 19 24.126 14.520 8.320 1.00 24.15 H new ATOM 0 HB3 HIS A 19 24.402 14.937 6.640 1.00 24.15 H new ATOM 0 HD2 HIS A 19 26.420 14.237 9.855 1.00 65.14 H new ATOM 0 HE1 HIS A 19 29.193 15.384 6.858 1.00 32.12 H new ATOM 0 HE2 HIS A 19 28.935 14.415 9.199 1.00 33.43 H new ATOM 316 N LYS A 20 25.172 17.704 6.021 1.00 42.41 N ATOM 317 CA LYS A 20 26.056 18.642 5.339 1.00 10.32 C ATOM 318 C LYS A 20 25.541 20.071 5.473 1.00 42.20 C ATOM 319 O LYS A 20 26.013 20.835 6.315 1.00 11.34 O ATOM 320 CB LYS A 20 26.183 18.271 3.860 1.00 1.54 C ATOM 321 CG LYS A 20 26.954 19.291 3.040 1.00 31.54 C ATOM 322 CD LYS A 20 26.096 19.881 1.934 1.00 5.02 C ATOM 323 CE LYS A 20 25.386 21.146 2.392 1.00 70.12 C ATOM 324 NZ LYS A 20 26.350 22.216 2.771 1.00 44.12 N1+ ATOM 0 H LYS A 20 24.636 17.101 5.397 1.00 42.41 H new ATOM 0 HA LYS A 20 27.038 18.583 5.808 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.678 17.303 3.778 1.00 1.54 H new ATOM 0 HB3 LYS A 20 25.185 18.156 3.436 1.00 1.54 H new ATOM 0 HG2 LYS A 20 27.309 20.090 3.692 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.835 18.819 2.605 1.00 31.54 H new ATOM 0 HD2 LYS A 20 26.720 20.106 1.069 1.00 5.02 H new ATOM 0 HD3 LYS A 20 25.359 19.145 1.613 1.00 5.02 H new ATOM 0 HE2 LYS A 20 24.737 21.508 1.594 1.00 70.12 H new ATOM 0 HE3 LYS A 20 24.746 20.915 3.244 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 25.907 23.147 2.635 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 26.619 22.103 3.769 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 27.199 22.146 2.174 1.00 44.12 H new