USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 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 39:sc= 0.0151 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0376 X(o=-0.038,f=-0.38) 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= -0.323 K(o=-0.32,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 11.983 2.864 -2.285 1.00 51.14 N ATOM 53 CA SER A 5 13.022 3.729 -2.830 1.00 32.31 C ATOM 54 C SER A 5 12.805 5.176 -2.400 1.00 4.00 C ATOM 55 O SER A 5 13.751 5.960 -2.319 1.00 12.40 O ATOM 56 CB SER A 5 13.043 3.636 -4.357 1.00 43.22 C ATOM 57 OG SER A 5 13.426 2.340 -4.784 1.00 74.42 O ATOM 0 HA SER A 5 13.982 3.393 -2.439 1.00 32.31 H new ATOM 0 HB2 SER A 5 12.056 3.876 -4.753 1.00 43.22 H new ATOM 0 HB3 SER A 5 13.736 4.375 -4.760 1.00 43.22 H new ATOM 0 HG SER A 5 13.028 1.669 -4.191 1.00 74.42 H new ATOM 63 N PHE A 6 11.553 5.524 -2.125 1.00 21.44 N ATOM 64 CA PHE A 6 11.209 6.877 -1.704 1.00 21.02 C ATOM 65 C PHE A 6 11.449 7.058 -0.208 1.00 54.33 C ATOM 66 O PHE A 6 11.674 8.172 0.264 1.00 50.11 O ATOM 67 CB PHE A 6 9.748 7.183 -2.039 1.00 55.11 C ATOM 68 CG PHE A 6 9.569 8.430 -2.857 1.00 34.30 C ATOM 69 CD1 PHE A 6 9.643 9.680 -2.264 1.00 53.22 C ATOM 70 CD2 PHE A 6 9.327 8.352 -4.219 1.00 71.13 C ATOM 71 CE1 PHE A 6 9.479 10.830 -3.014 1.00 2.21 C ATOM 72 CE2 PHE A 6 9.163 9.498 -4.974 1.00 20.43 C ATOM 73 CZ PHE A 6 9.238 10.738 -4.371 1.00 64.52 C ATOM 0 H PHE A 6 10.759 4.887 -2.186 1.00 21.44 H new ATOM 0 HA PHE A 6 11.851 7.573 -2.244 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.323 6.338 -2.581 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.184 7.282 -1.112 1.00 55.11 H new ATOM 0 HD1 PHE A 6 9.831 9.757 -1.203 1.00 53.22 H new ATOM 0 HD2 PHE A 6 9.266 7.385 -4.696 1.00 71.13 H new ATOM 0 HE1 PHE A 6 9.539 11.798 -2.540 1.00 2.21 H new ATOM 0 HE2 PHE A 6 8.976 9.424 -6.035 1.00 20.43 H new ATOM 0 HZ PHE A 6 9.108 11.634 -4.959 1.00 64.52 H new ATOM 83 N GLU A 7 11.397 5.955 0.532 1.00 2.45 N ATOM 84 CA GLU A 7 11.607 5.992 1.974 1.00 2.34 C ATOM 85 C GLU A 7 13.091 5.883 2.312 1.00 23.12 C ATOM 86 O GLU A 7 13.527 6.304 3.382 1.00 25.12 O ATOM 87 CB GLU A 7 10.833 4.860 2.654 1.00 52.24 C ATOM 88 CG GLU A 7 9.815 5.344 3.673 1.00 54.23 C ATOM 89 CD GLU A 7 8.571 5.921 3.026 1.00 23.11 C ATOM 90 OE1 GLU A 7 7.765 5.135 2.487 1.00 12.41 O ATOM 91 OE2 GLU A 7 8.405 7.158 3.057 1.00 13.12 O1- ATOM 0 H GLU A 7 11.211 5.025 0.156 1.00 2.45 H new ATOM 0 HA GLU A 7 11.238 6.949 2.344 1.00 2.34 H new ATOM 0 HB2 GLU A 7 10.321 4.273 1.892 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.540 4.194 3.148 1.00 52.24 H new ATOM 0 HG2 GLU A 7 9.532 4.514 4.320 1.00 54.23 H new ATOM 0 HG3 GLU A 7 10.274 6.101 4.308 1.00 54.23 H new ATOM 98 N GLU A 8 13.861 5.314 1.389 1.00 52.21 N ATOM 99 CA GLU A 8 15.296 5.148 1.590 1.00 2.14 C ATOM 100 C GLU A 8 16.053 6.401 1.161 1.00 41.12 C ATOM 101 O GLU A 8 17.098 6.701 1.737 1.00 14.14 O ATOM 102 CB GLU A 8 15.806 3.937 0.806 1.00 33.22 C ATOM 103 CG GLU A 8 15.916 4.182 -0.690 1.00 32.21 C ATOM 104 CD GLU A 8 16.403 2.962 -1.447 1.00 34.50 C ATOM 105 OE1 GLU A 8 16.919 2.028 -0.797 1.00 64.13 O ATOM 106 OE2 GLU A 8 16.268 2.940 -2.688 1.00 63.23 O1- ATOM 0 H GLU A 8 13.516 4.961 0.497 1.00 52.21 H new ATOM 0 HA GLU A 8 15.472 4.984 2.653 1.00 2.14 H new ATOM 0 HB2 GLU A 8 16.785 3.651 1.192 1.00 33.22 H new ATOM 0 HB3 GLU A 8 15.137 3.094 0.979 1.00 33.22 H new ATOM 0 HG2 GLU A 8 14.942 4.481 -1.078 1.00 32.21 H new ATOM 0 HG3 GLU A 8 16.599 5.012 -0.869 1.00 32.21 H new ATOM 133 N TYR A 10 14.795 9.045 1.419 1.00 4.51 N ATOM 134 CA TYR A 10 14.220 9.884 2.464 1.00 72.41 C ATOM 135 C TYR A 10 14.960 9.692 3.784 1.00 3.43 C ATOM 136 O TYR A 10 14.748 10.437 4.741 1.00 44.45 O ATOM 137 CB TYR A 10 12.736 9.563 2.646 1.00 25.42 C ATOM 138 CG TYR A 10 12.085 10.330 3.775 1.00 11.52 C ATOM 139 CD1 TYR A 10 11.659 11.640 3.596 1.00 12.12 C ATOM 140 CD2 TYR A 10 11.895 9.744 5.020 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.064 12.345 4.624 1.00 61.43 C ATOM 142 CE2 TYR A 10 11.300 10.440 6.054 1.00 51.21 C ATOM 143 CZ TYR A 10 10.887 11.741 5.852 1.00 74.31 C ATOM 144 OH TYR A 10 10.293 12.439 6.878 1.00 73.44 O ATOM 0 HA TYR A 10 14.324 10.925 2.158 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.209 9.782 1.718 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.624 8.495 2.832 1.00 25.42 H new ATOM 0 HD1 TYR A 10 11.795 12.116 2.636 1.00 12.12 H new ATOM 0 HD2 TYR A 10 12.218 8.726 5.182 1.00 72.52 H new ATOM 0 HE1 TYR A 10 10.739 13.363 4.468 1.00 61.43 H new ATOM 0 HE2 TYR A 10 11.159 9.969 7.015 1.00 51.21 H new ATOM 0 HH TYR A 10 10.243 11.870 7.674 1.00 73.44 H new ATOM 154 N ARG A 11 15.829 8.688 3.828 1.00 51.35 N ATOM 155 CA ARG A 11 16.601 8.396 5.030 1.00 63.33 C ATOM 156 C ARG A 11 18.089 8.295 4.710 1.00 1.32 C ATOM 157 O ARG A 11 18.910 8.061 5.595 1.00 44.11 O ATOM 158 CB ARG A 11 16.116 7.093 5.669 1.00 53.45 C ATOM 159 CG ARG A 11 15.613 7.264 7.093 1.00 52.13 C ATOM 160 CD ARG A 11 16.731 7.072 8.106 1.00 63.34 C ATOM 161 NE ARG A 11 16.243 6.497 9.356 1.00 41.52 N ATOM 162 CZ ARG A 11 15.488 7.160 10.225 1.00 31.41 C ATOM 163 NH1 ARG A 11 15.135 8.414 9.980 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 15.084 6.568 11.342 1.00 54.13 N ATOM 0 H ARG A 11 16.016 8.062 3.045 1.00 51.35 H new ATOM 0 HA ARG A 11 16.454 9.215 5.734 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.316 6.674 5.058 1.00 53.45 H new ATOM 0 HB3 ARG A 11 16.932 6.370 5.665 1.00 53.45 H new ATOM 0 HG2 ARG A 11 15.181 8.258 7.210 1.00 52.13 H new ATOM 0 HG3 ARG A 11 14.817 6.545 7.288 1.00 52.13 H new ATOM 0 HD2 ARG A 11 17.497 6.422 7.682 1.00 63.34 H new ATOM 0 HD3 ARG A 11 17.205 8.032 8.309 1.00 63.34 H new ATOM 0 HE ARG A 11 16.496 5.533 9.574 1.00 41.52 H new ATOM 0 HH11 ARG A 11 15.443 8.872 9.122 1.00 41.22 H new ATOM 0 HH12 ARG A 11 14.555 8.921 10.649 1.00 41.22 H new ATOM 0 HH21 ARG A 11 15.353 5.603 11.534 1.00 54.13 H new ATOM 0 HH22 ARG A 11 14.504 7.078 12.009 1.00 54.13 H new ATOM 178 N ASN A 12 18.429 8.474 3.437 1.00 71.41 N ATOM 179 CA ASN A 12 19.818 8.402 3.000 1.00 4.45 C ATOM 180 C ASN A 12 20.222 9.674 2.260 1.00 12.30 C ATOM 181 O ASN A 12 21.389 10.058 2.315 1.00 31.22 O ATOM 182 CB ASN A 12 20.028 7.185 2.097 1.00 53.30 C ATOM 183 CG ASN A 12 21.383 6.536 2.306 1.00 24.40 C ATOM 184 OD1 ASN A 12 21.795 6.285 3.439 1.00 23.44 O ATOM 185 ND2 ASN A 12 22.083 6.262 1.211 1.00 15.33 N ATOM 0 H ASN A 12 17.762 8.670 2.691 1.00 71.41 H new ATOM 0 HA ASN A 12 20.447 8.302 3.885 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.244 6.453 2.291 1.00 53.30 H new ATOM 0 HB3 ASN A 12 19.931 7.488 1.055 1.00 53.30 H new ATOM 0 HD21 ASN A 12 23.002 5.826 1.289 1.00 15.33 H new ATOM 0 HD22 ASN A 12 21.702 6.488 0.292 1.00 15.33 H new ATOM 212 N TYR A 14 17.967 12.449 2.301 1.00 55.20 N ATOM 213 CA TYR A 14 17.336 13.365 3.244 1.00 60.40 C ATOM 214 C TYR A 14 18.188 13.527 4.499 1.00 64.30 C ATOM 215 O TYR A 14 18.188 14.583 5.133 1.00 13.10 O ATOM 216 CB TYR A 14 15.942 12.861 3.622 1.00 14.01 C ATOM 217 CG TYR A 14 14.839 13.851 3.325 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.703 14.410 2.060 1.00 61.33 C ATOM 219 CD2 TYR A 14 13.932 14.227 4.308 1.00 52.21 C ATOM 220 CE1 TYR A 14 13.696 15.316 1.784 1.00 74.34 C ATOM 221 CE2 TYR A 14 12.922 15.131 4.041 1.00 54.41 C ATOM 222 CZ TYR A 14 12.809 15.673 2.777 1.00 25.14 C ATOM 223 OH TYR A 14 11.804 16.573 2.506 1.00 44.30 O ATOM 0 HA TYR A 14 17.245 14.338 2.761 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.742 11.934 3.084 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.927 12.622 4.685 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.396 14.132 1.279 1.00 61.33 H new ATOM 0 HD2 TYR A 14 14.018 13.805 5.298 1.00 52.21 H new ATOM 0 HE1 TYR A 14 13.605 15.742 0.796 1.00 74.34 H new ATOM 0 HE2 TYR A 14 12.225 15.412 4.817 1.00 54.41 H new ATOM 0 HH TYR A 14 11.266 16.715 3.313 1.00 44.30 H new ATOM 233 N THR A 15 18.916 12.472 4.853 1.00 1.21 N ATOM 234 CA THR A 15 19.773 12.495 6.032 1.00 54.32 C ATOM 235 C THR A 15 21.054 13.276 5.764 1.00 44.11 C ATOM 236 O THR A 15 21.591 13.931 6.657 1.00 53.11 O ATOM 237 CB THR A 15 20.138 11.070 6.488 1.00 53.12 C ATOM 238 OG1 THR A 15 20.665 11.102 7.819 1.00 35.51 O ATOM 239 CG2 THR A 15 21.159 10.446 5.548 1.00 72.31 C ATOM 0 H THR A 15 18.929 11.591 4.340 1.00 1.21 H new ATOM 0 HA THR A 15 19.210 12.988 6.824 1.00 54.32 H new ATOM 0 HB THR A 15 19.233 10.463 6.470 1.00 53.12 H new ATOM 0 HG1 THR A 15 20.893 10.192 8.102 1.00 35.51 H new ATOM 0 HG21 THR A 15 21.401 9.440 5.890 1.00 72.31 H new ATOM 0 HG22 THR A 15 20.744 10.397 4.541 1.00 72.31 H new ATOM 0 HG23 THR A 15 22.064 11.054 5.538 1.00 72.31 H new ATOM 247 N MET A 16 21.540 13.201 4.530 1.00 71.45 N ATOM 248 CA MET A 16 22.759 13.904 4.145 1.00 44.15 C ATOM 249 C MET A 16 22.494 15.395 3.966 1.00 22.24 C ATOM 250 O MET A 16 23.403 16.216 4.088 1.00 32.53 O ATOM 251 CB MET A 16 23.325 13.316 2.851 1.00 44.42 C ATOM 252 CG MET A 16 24.799 13.620 2.639 1.00 75.13 C ATOM 253 SD MET A 16 25.750 12.160 2.175 1.00 30.21 S ATOM 254 CE MET A 16 27.372 12.601 2.796 1.00 45.23 C ATOM 0 H MET A 16 21.109 12.661 3.779 1.00 71.45 H new ATOM 0 HA MET A 16 23.489 13.777 4.944 1.00 44.15 H new ATOM 0 HB2 MET A 16 23.183 12.235 2.860 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.757 13.705 2.006 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.902 14.378 1.862 1.00 75.13 H new ATOM 0 HG3 MET A 16 25.214 14.043 3.554 1.00 75.13 H new ATOM 0 HE1 MET A 16 28.074 11.795 2.584 1.00 45.23 H new ATOM 0 HE2 MET A 16 27.712 13.515 2.309 1.00 45.23 H new ATOM 0 HE3 MET A 16 27.318 12.762 3.873 1.00 45.23 H new ATOM 264 N VAL A 17 21.243 15.739 3.677 1.00 10.14 N ATOM 265 CA VAL A 17 20.858 17.132 3.482 1.00 20.15 C ATOM 266 C VAL A 17 20.734 17.859 4.817 1.00 65.23 C ATOM 267 O VAL A 17 21.139 19.015 4.946 1.00 73.41 O ATOM 268 CB VAL A 17 19.524 17.244 2.722 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.118 18.702 2.569 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.625 16.565 1.365 1.00 4.15 C ATOM 0 H VAL A 17 20.478 15.072 3.573 1.00 10.14 H new ATOM 0 HA VAL A 17 21.645 17.599 2.889 1.00 20.15 H new ATOM 0 HB VAL A 17 18.753 16.735 3.300 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.173 18.762 2.029 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.002 19.153 3.555 1.00 21.33 H new ATOM 0 HG13 VAL A 17 19.888 19.238 2.013 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.673 16.654 0.842 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.408 17.043 0.777 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.866 15.511 1.503 1.00 4.15 H new ATOM 280 N LEU A 18 20.173 17.175 5.807 1.00 4.52 N ATOM 281 CA LEU A 18 19.995 17.755 7.134 1.00 41.03 C ATOM 282 C LEU A 18 21.323 17.821 7.881 1.00 50.02 C ATOM 283 O LEU A 18 21.538 18.706 8.710 1.00 24.12 O ATOM 284 CB LEU A 18 18.984 16.937 7.938 1.00 31.12 C ATOM 285 CG LEU A 18 19.536 15.706 8.658 1.00 73.10 C ATOM 286 CD1 LEU A 18 19.996 16.070 10.061 1.00 11.04 C ATOM 287 CD2 LEU A 18 18.490 14.603 8.707 1.00 32.11 C ATOM 0 H LEU A 18 19.833 16.218 5.717 1.00 4.52 H new ATOM 0 HA LEU A 18 19.617 18.770 7.013 1.00 41.03 H new ATOM 0 HB2 LEU A 18 18.525 17.591 8.679 1.00 31.12 H new ATOM 0 HB3 LEU A 18 18.191 16.613 7.264 1.00 31.12 H new ATOM 0 HG LEU A 18 20.397 15.338 8.100 1.00 73.10 H new ATOM 0 HD11 LEU A 18 20.386 15.182 10.558 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.779 16.826 10.002 1.00 11.04 H new ATOM 0 HD13 LEU A 18 19.153 16.464 10.629 1.00 11.04 H new ATOM 0 HD21 LEU A 18 18.900 13.735 9.223 1.00 32.11 H new ATOM 0 HD22 LEU A 18 17.610 14.960 9.241 1.00 32.11 H new ATOM 0 HD23 LEU A 18 18.209 14.322 7.692 1.00 32.11 H new ATOM 299 N HIS A 19 22.213 16.880 7.582 1.00 44.42 N ATOM 300 CA HIS A 19 23.521 16.832 8.223 1.00 25.20 C ATOM 301 C HIS A 19 24.426 17.942 7.696 1.00 24.21 C ATOM 302 O HIS A 19 24.965 18.737 8.466 1.00 35.45 O ATOM 303 CB HIS A 19 24.178 15.471 7.992 1.00 24.15 C ATOM 304 CG HIS A 19 25.646 15.456 8.285 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.597 15.901 7.391 1.00 40.34 N ATOM 306 CD2 HIS A 19 26.326 15.048 9.383 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.798 15.766 7.925 1.00 32.12 C ATOM 308 NE2 HIS A 19 27.661 15.251 9.133 1.00 33.43 N ATOM 0 H HIS A 19 22.051 16.140 6.899 1.00 44.42 H new ATOM 0 HA HIS A 19 23.378 16.981 9.293 1.00 25.20 H new ATOM 0 HB2 HIS A 19 23.684 14.728 8.617 1.00 24.15 H new ATOM 0 HB3 HIS A 19 24.020 15.172 6.956 1.00 24.15 H new ATOM 0 HD2 HIS A 19 25.898 14.639 10.287 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.733 16.032 7.454 1.00 32.12 H new ATOM 0 HE2 HIS A 19 28.423 15.038 9.776 1.00 33.43 H new ATOM 316 N LYS A 20 24.587 17.991 6.378 1.00 42.41 N ATOM 317 CA LYS A 20 25.425 19.003 5.746 1.00 10.32 C ATOM 318 C LYS A 20 24.789 20.385 5.860 1.00 42.20 C ATOM 319 O LYS A 20 25.472 21.373 6.127 1.00 11.34 O ATOM 320 CB LYS A 20 25.657 18.656 4.274 1.00 1.54 C ATOM 321 CG LYS A 20 26.312 19.774 3.481 1.00 31.54 C ATOM 322 CD LYS A 20 25.354 20.371 2.463 1.00 5.02 C ATOM 323 CE LYS A 20 24.661 21.610 3.010 1.00 70.12 C ATOM 324 NZ LYS A 20 24.415 22.622 1.946 1.00 44.12 N1+ ATOM 0 H LYS A 20 24.148 17.341 5.726 1.00 42.41 H new ATOM 0 HA LYS A 20 26.384 19.020 6.264 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.282 17.765 4.214 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.701 18.407 3.813 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.652 20.554 4.163 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.195 19.390 2.970 1.00 31.54 H new ATOM 0 HD2 LYS A 20 25.900 20.629 1.555 1.00 5.02 H new ATOM 0 HD3 LYS A 20 24.607 19.628 2.185 1.00 5.02 H new ATOM 0 HE2 LYS A 20 23.713 21.325 3.466 1.00 70.12 H new ATOM 0 HE3 LYS A 20 25.273 22.051 3.797 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 23.941 23.451 2.358 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 25.322 22.913 1.528 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 23.810 22.209 1.208 1.00 44.12 H new