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 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.062 K(o=-0.062,f=-1.1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= -0.791 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.373 K(o=-0.37,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 12.328 2.573 -2.526 1.00 51.14 N ATOM 53 CA SER A 5 13.378 3.418 -3.083 1.00 32.31 C ATOM 54 C SER A 5 13.231 4.858 -2.598 1.00 4.00 C ATOM 55 O SER A 5 14.221 5.558 -2.387 1.00 12.40 O ATOM 56 CB SER A 5 13.338 3.376 -4.612 1.00 43.22 C ATOM 57 OG SER A 5 14.400 2.592 -5.128 1.00 74.42 O ATOM 0 HA SER A 5 14.339 3.034 -2.741 1.00 32.31 H new ATOM 0 HB2 SER A 5 12.384 2.965 -4.943 1.00 43.22 H new ATOM 0 HB3 SER A 5 13.403 4.389 -5.009 1.00 43.22 H new ATOM 0 HG SER A 5 14.352 2.579 -6.107 1.00 74.42 H new ATOM 63 N PHE A 6 11.987 5.292 -2.425 1.00 21.44 N ATOM 64 CA PHE A 6 11.708 6.648 -1.966 1.00 21.02 C ATOM 65 C PHE A 6 12.044 6.802 -0.486 1.00 54.33 C ATOM 66 O PHE A 6 12.342 7.900 -0.017 1.00 50.11 O ATOM 67 CB PHE A 6 10.238 6.999 -2.207 1.00 55.11 C ATOM 68 CG PHE A 6 10.038 8.054 -3.257 1.00 34.30 C ATOM 69 CD1 PHE A 6 10.532 7.876 -4.539 1.00 53.22 C ATOM 70 CD2 PHE A 6 9.354 9.222 -2.962 1.00 71.13 C ATOM 71 CE1 PHE A 6 10.349 8.845 -5.508 1.00 2.21 C ATOM 72 CE2 PHE A 6 9.168 10.194 -3.927 1.00 20.43 C ATOM 73 CZ PHE A 6 9.667 10.006 -5.201 1.00 64.52 C ATOM 0 H PHE A 6 11.156 4.725 -2.596 1.00 21.44 H new ATOM 0 HA PHE A 6 12.336 7.333 -2.535 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.701 6.097 -2.502 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.796 7.341 -1.271 1.00 55.11 H new ATOM 0 HD1 PHE A 6 11.066 6.970 -4.784 1.00 53.22 H new ATOM 0 HD2 PHE A 6 8.962 9.375 -1.967 1.00 71.13 H new ATOM 0 HE1 PHE A 6 10.739 8.694 -6.504 1.00 2.21 H new ATOM 0 HE2 PHE A 6 8.633 11.100 -3.685 1.00 20.43 H new ATOM 0 HZ PHE A 6 9.524 10.765 -5.956 1.00 64.52 H new ATOM 83 N GLU A 7 11.992 5.692 0.245 1.00 2.45 N ATOM 84 CA GLU A 7 12.288 5.704 1.672 1.00 2.34 C ATOM 85 C GLU A 7 13.792 5.615 1.916 1.00 23.12 C ATOM 86 O GLU A 7 14.291 6.064 2.948 1.00 25.12 O ATOM 87 CB GLU A 7 11.578 4.544 2.373 1.00 52.24 C ATOM 88 CG GLU A 7 10.062 4.640 2.326 1.00 54.23 C ATOM 89 CD GLU A 7 9.411 4.240 3.635 1.00 23.11 C ATOM 90 OE1 GLU A 7 9.704 4.885 4.664 1.00 12.41 O ATOM 91 OE2 GLU A 7 8.609 3.283 3.632 1.00 13.12 O1- ATOM 0 H GLU A 7 11.748 4.775 -0.128 1.00 2.45 H new ATOM 0 HA GLU A 7 11.925 6.645 2.084 1.00 2.34 H new ATOM 0 HB2 GLU A 7 11.889 3.607 1.911 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.899 4.508 3.414 1.00 52.24 H new ATOM 0 HG2 GLU A 7 9.774 5.662 2.079 1.00 54.23 H new ATOM 0 HG3 GLU A 7 9.686 4.001 1.527 1.00 54.23 H new ATOM 98 N GLU A 8 14.508 5.033 0.959 1.00 52.21 N ATOM 99 CA GLU A 8 15.954 4.884 1.071 1.00 2.14 C ATOM 100 C GLU A 8 16.664 6.189 0.719 1.00 41.12 C ATOM 101 O GLU A 8 17.713 6.478 1.293 1.00 14.14 O ATOM 102 CB GLU A 8 16.446 3.761 0.156 1.00 33.22 C ATOM 103 CG GLU A 8 15.932 2.386 0.550 1.00 32.21 C ATOM 104 CD GLU A 8 16.963 1.575 1.311 1.00 34.50 C ATOM 105 OE1 GLU A 8 17.343 1.992 2.425 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 17.389 0.522 0.792 1.00 64.13 O ATOM 0 H GLU A 8 14.110 4.657 0.098 1.00 52.21 H new ATOM 0 HA GLU A 8 16.188 4.630 2.105 1.00 2.14 H new ATOM 0 HB2 GLU A 8 16.137 3.976 -0.867 1.00 33.22 H new ATOM 0 HB3 GLU A 8 17.536 3.748 0.164 1.00 33.22 H new ATOM 0 HG2 GLU A 8 15.038 2.498 1.164 1.00 32.21 H new ATOM 0 HG3 GLU A 8 15.637 1.842 -0.347 1.00 32.21 H new ATOM 133 N TYR A 10 15.268 8.937 1.092 1.00 4.51 N ATOM 134 CA TYR A 10 14.754 9.695 2.227 1.00 72.41 C ATOM 135 C TYR A 10 15.619 9.478 3.464 1.00 3.43 C ATOM 136 O TYR A 10 15.485 10.187 4.462 1.00 44.45 O ATOM 137 CB TYR A 10 13.309 9.291 2.524 1.00 25.42 C ATOM 138 CG TYR A 10 12.694 10.046 3.681 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.282 11.365 3.534 1.00 72.52 C ATOM 140 CD2 TYR A 10 12.527 9.441 4.920 1.00 12.12 C ATOM 141 CE1 TYR A 10 11.721 12.059 4.588 1.00 51.21 C ATOM 142 CE2 TYR A 10 11.965 10.128 5.980 1.00 61.43 C ATOM 143 CZ TYR A 10 11.564 11.436 5.809 1.00 74.31 C ATOM 144 OH TYR A 10 11.005 12.124 6.862 1.00 73.44 O ATOM 0 HA TYR A 10 14.783 10.753 1.967 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.704 9.455 1.632 1.00 25.42 H new ATOM 0 HB3 TYR A 10 13.276 8.223 2.740 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.403 11.856 2.579 1.00 72.52 H new ATOM 0 HD2 TYR A 10 12.841 8.417 5.058 1.00 12.12 H new ATOM 0 HE1 TYR A 10 11.407 13.084 4.457 1.00 51.21 H new ATOM 0 HE2 TYR A 10 11.841 9.643 6.937 1.00 61.43 H new ATOM 0 HH TYR A 10 10.965 11.541 7.649 1.00 73.44 H new ATOM 154 N ARG A 11 16.508 8.493 3.391 1.00 51.35 N ATOM 155 CA ARG A 11 17.396 8.181 4.504 1.00 63.33 C ATOM 156 C ARG A 11 18.857 8.243 4.069 1.00 1.32 C ATOM 157 O ARG A 11 19.764 8.013 4.868 1.00 44.11 O ATOM 158 CB ARG A 11 17.079 6.793 5.064 1.00 53.45 C ATOM 159 CG ARG A 11 16.836 6.783 6.565 1.00 52.13 C ATOM 160 CD ARG A 11 15.362 6.964 6.892 1.00 63.34 C ATOM 161 NE ARG A 11 14.874 5.934 7.805 1.00 41.52 N ATOM 162 CZ ARG A 11 15.164 5.903 9.101 1.00 31.41 C ATOM 163 NH1 ARG A 11 15.935 6.841 9.634 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 14.682 4.933 9.868 1.00 54.13 N ATOM 0 H ARG A 11 16.632 7.897 2.572 1.00 51.35 H new ATOM 0 HA ARG A 11 17.235 8.926 5.283 1.00 63.33 H new ATOM 0 HB2 ARG A 11 16.197 6.399 4.559 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.905 6.120 4.834 1.00 53.45 H new ATOM 0 HG2 ARG A 11 17.190 5.842 6.986 1.00 52.13 H new ATOM 0 HG3 ARG A 11 17.414 7.579 7.034 1.00 52.13 H new ATOM 0 HD2 ARG A 11 15.208 7.947 7.338 1.00 63.34 H new ATOM 0 HD3 ARG A 11 14.780 6.937 5.971 1.00 63.34 H new ATOM 0 HE ARG A 11 14.278 5.198 7.427 1.00 41.52 H new ATOM 0 HH11 ARG A 11 16.307 7.589 9.049 1.00 41.22 H new ATOM 0 HH12 ARG A 11 16.156 6.815 10.629 1.00 41.22 H new ATOM 0 HH21 ARG A 11 14.088 4.210 9.463 1.00 54.13 H new ATOM 0 HH22 ARG A 11 14.906 4.911 10.863 1.00 54.13 H new ATOM 178 N ASN A 12 19.077 8.555 2.795 1.00 71.41 N ATOM 179 CA ASN A 12 20.428 8.647 2.253 1.00 4.45 C ATOM 180 C ASN A 12 20.545 9.816 1.280 1.00 12.30 C ATOM 181 O ASN A 12 21.387 9.772 0.384 1.00 31.22 O ATOM 182 CB ASN A 12 20.806 7.342 1.549 1.00 53.30 C ATOM 183 CG ASN A 12 22.234 6.922 1.838 1.00 24.40 C ATOM 184 OD1 ASN A 12 23.061 7.736 2.249 1.00 23.44 O ATOM 185 ND2 ASN A 12 22.530 5.645 1.623 1.00 15.33 N ATOM 0 H ASN A 12 18.337 8.748 2.120 1.00 71.41 H new ATOM 0 HA ASN A 12 21.115 8.818 3.082 1.00 4.45 H new ATOM 0 HB2 ASN A 12 20.126 6.551 1.866 1.00 53.30 H new ATOM 0 HB3 ASN A 12 20.676 7.462 0.473 1.00 53.30 H new ATOM 0 HD21 ASN A 12 23.475 5.304 1.799 1.00 15.33 H new ATOM 0 HD22 ASN A 12 21.812 5.006 1.282 1.00 15.33 H new ATOM 212 N TYR A 14 17.958 12.826 1.851 1.00 55.20 N ATOM 213 CA TYR A 14 17.165 13.726 2.680 1.00 60.40 C ATOM 214 C TYR A 14 17.739 13.814 4.091 1.00 64.30 C ATOM 215 O TYR A 14 17.461 14.759 4.831 1.00 13.10 O ATOM 216 CB TYR A 14 15.712 13.254 2.737 1.00 14.01 C ATOM 217 CG TYR A 14 14.705 14.372 2.584 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.636 15.114 1.411 1.00 52.21 C ATOM 219 CD2 TYR A 14 13.825 14.687 3.612 1.00 61.33 C ATOM 220 CE1 TYR A 14 13.718 16.137 1.267 1.00 54.41 C ATOM 221 CE2 TYR A 14 12.904 15.707 3.476 1.00 74.34 C ATOM 222 CZ TYR A 14 12.854 16.429 2.301 1.00 25.14 C ATOM 223 OH TYR A 14 11.939 17.447 2.162 1.00 44.30 O ATOM 0 HA TYR A 14 17.200 14.718 2.230 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.547 12.518 1.950 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.540 12.749 3.688 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.311 14.888 0.599 1.00 52.21 H new ATOM 0 HD2 TYR A 14 13.862 14.125 4.533 1.00 61.33 H new ATOM 0 HE1 TYR A 14 13.678 16.705 0.349 1.00 54.41 H new ATOM 0 HE2 TYR A 14 12.227 15.938 4.285 1.00 74.34 H new ATOM 0 HH TYR A 14 11.406 17.522 2.981 1.00 44.30 H new ATOM 233 N THR A 15 18.543 12.821 4.459 1.00 1.21 N ATOM 234 CA THR A 15 19.156 12.784 5.781 1.00 54.32 C ATOM 235 C THR A 15 20.530 13.443 5.768 1.00 44.11 C ATOM 236 O THR A 15 21.030 13.879 6.805 1.00 53.11 O ATOM 237 CB THR A 15 19.298 11.338 6.294 1.00 53.12 C ATOM 238 OG1 THR A 15 18.005 10.735 6.422 1.00 35.51 O ATOM 239 CG2 THR A 15 20.012 11.309 7.637 1.00 72.31 C ATOM 0 H THR A 15 18.785 12.032 3.860 1.00 1.21 H new ATOM 0 HA THR A 15 18.497 13.337 6.451 1.00 54.32 H new ATOM 0 HB THR A 15 19.891 10.776 5.573 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.061 9.966 7.027 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.101 10.278 7.980 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.006 11.743 7.530 1.00 72.31 H new ATOM 0 HG23 THR A 15 19.441 11.885 8.365 1.00 72.31 H new ATOM 247 N MET A 16 21.137 13.514 4.588 1.00 71.45 N ATOM 248 CA MET A 16 22.454 14.123 4.440 1.00 44.15 C ATOM 249 C MET A 16 22.337 15.632 4.251 1.00 22.24 C ATOM 250 O MET A 16 23.264 16.380 4.560 1.00 32.53 O ATOM 251 CB MET A 16 23.195 13.504 3.254 1.00 44.42 C ATOM 252 CG MET A 16 24.703 13.690 3.316 1.00 75.13 C ATOM 253 SD MET A 16 25.558 12.890 1.945 1.00 30.21 S ATOM 254 CE MET A 16 25.897 11.279 2.652 1.00 45.23 C ATOM 0 H MET A 16 20.738 13.157 3.720 1.00 71.45 H new ATOM 0 HA MET A 16 23.020 13.932 5.352 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.970 12.438 3.211 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.820 13.946 2.331 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.934 14.755 3.312 1.00 75.13 H new ATOM 0 HG3 MET A 16 25.077 13.287 4.257 1.00 75.13 H new ATOM 0 HE1 MET A 16 26.425 10.665 1.922 1.00 45.23 H new ATOM 0 HE2 MET A 16 26.515 11.395 3.543 1.00 45.23 H new ATOM 0 HE3 MET A 16 24.958 10.795 2.922 1.00 45.23 H new ATOM 264 N VAL A 17 21.191 16.073 3.742 1.00 10.14 N ATOM 265 CA VAL A 17 20.953 17.493 3.512 1.00 20.15 C ATOM 266 C VAL A 17 20.594 18.207 4.810 1.00 65.23 C ATOM 267 O VAL A 17 21.024 19.336 5.051 1.00 73.41 O ATOM 268 CB VAL A 17 19.823 17.714 2.488 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.524 19.198 2.336 1.00 21.33 C ATOM 270 CG2 VAL A 17 20.191 17.095 1.148 1.00 4.15 C ATOM 0 H VAL A 17 20.413 15.467 3.481 1.00 10.14 H new ATOM 0 HA VAL A 17 21.879 17.909 3.116 1.00 20.15 H new ATOM 0 HB VAL A 17 18.922 17.222 2.854 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.724 19.335 1.609 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.215 19.607 3.298 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.419 19.716 1.992 1.00 21.33 H new ATOM 0 HG21 VAL A 17 19.382 17.260 0.436 1.00 4.15 H new ATOM 0 HG22 VAL A 17 21.104 17.556 0.773 1.00 4.15 H new ATOM 0 HG23 VAL A 17 20.351 16.024 1.273 1.00 4.15 H new ATOM 280 N LEU A 18 19.803 17.542 5.646 1.00 4.52 N ATOM 281 CA LEU A 18 19.386 18.113 6.922 1.00 41.03 C ATOM 282 C LEU A 18 20.533 18.096 7.927 1.00 50.02 C ATOM 283 O LEU A 18 20.618 18.958 8.802 1.00 24.12 O ATOM 284 CB LEU A 18 18.191 17.340 7.482 1.00 31.12 C ATOM 285 CG LEU A 18 18.521 16.072 8.270 1.00 73.10 C ATOM 286 CD1 LEU A 18 18.703 16.393 9.746 1.00 11.04 C ATOM 287 CD2 LEU A 18 17.431 15.027 8.081 1.00 32.11 C ATOM 0 H LEU A 18 19.438 16.607 5.463 1.00 4.52 H new ATOM 0 HA LEU A 18 19.093 19.149 6.750 1.00 41.03 H new ATOM 0 HB2 LEU A 18 17.623 18.008 8.129 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.538 17.068 6.652 1.00 31.12 H new ATOM 0 HG LEU A 18 19.457 15.664 7.889 1.00 73.10 H new ATOM 0 HD11 LEU A 18 18.937 15.479 10.291 1.00 11.04 H new ATOM 0 HD12 LEU A 18 19.519 17.106 9.865 1.00 11.04 H new ATOM 0 HD13 LEU A 18 17.783 16.825 10.141 1.00 11.04 H new ATOM 0 HD21 LEU A 18 17.683 14.132 8.649 1.00 32.11 H new ATOM 0 HD22 LEU A 18 16.480 15.425 8.434 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.348 14.775 7.024 1.00 32.11 H new ATOM 299 N HIS A 19 21.415 17.110 7.794 1.00 44.42 N ATOM 300 CA HIS A 19 22.559 16.983 8.689 1.00 25.20 C ATOM 301 C HIS A 19 23.592 18.071 8.409 1.00 24.21 C ATOM 302 O HIS A 19 23.986 18.814 9.308 1.00 35.45 O ATOM 303 CB HIS A 19 23.201 15.603 8.538 1.00 24.15 C ATOM 304 CG HIS A 19 24.576 15.514 9.125 1.00 62.05 C ATOM 305 ND1 HIS A 19 25.706 15.950 8.466 1.00 40.34 N ATOM 306 CD2 HIS A 19 24.999 15.038 10.319 1.00 65.14 C ATOM 307 CE1 HIS A 19 26.765 15.743 9.228 1.00 32.12 C ATOM 308 NE2 HIS A 19 26.363 15.191 10.359 1.00 33.43 N ATOM 0 H HIS A 19 21.359 16.388 7.076 1.00 44.42 H new ATOM 0 HA HIS A 19 22.203 17.100 9.712 1.00 25.20 H new ATOM 0 HB2 HIS A 19 22.562 14.860 9.016 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.250 15.348 7.479 1.00 24.15 H new ATOM 0 HD2 HIS A 19 24.379 14.616 11.096 1.00 65.14 H new ATOM 0 HE1 HIS A 19 27.786 15.984 8.970 1.00 32.12 H new ATOM 0 HE2 HIS A 19 26.967 14.922 11.135 1.00 33.43 H new ATOM 316 N LYS A 20 24.027 18.158 7.157 1.00 42.41 N ATOM 317 CA LYS A 20 25.013 19.155 6.757 1.00 10.32 C ATOM 318 C LYS A 20 24.419 20.559 6.807 1.00 42.20 C ATOM 319 O LYS A 20 23.224 20.746 6.579 1.00 11.34 O ATOM 320 CB LYS A 20 25.527 18.856 5.346 1.00 1.54 C ATOM 321 CG LYS A 20 26.354 19.982 4.749 1.00 31.54 C ATOM 322 CD LYS A 20 25.513 20.878 3.855 1.00 5.02 C ATOM 323 CE LYS A 20 25.069 20.150 2.595 1.00 70.12 C ATOM 324 NZ LYS A 20 25.424 20.908 1.363 1.00 44.12 N1+ ATOM 0 H LYS A 20 23.712 17.550 6.401 1.00 42.41 H new ATOM 0 HA LYS A 20 25.846 19.108 7.458 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.130 17.948 5.373 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.677 18.655 4.694 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.794 20.576 5.550 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.179 19.563 4.173 1.00 31.54 H new ATOM 0 HD2 LYS A 20 24.637 21.223 4.405 1.00 5.02 H new ATOM 0 HD3 LYS A 20 26.087 21.763 3.582 1.00 5.02 H new ATOM 0 HE2 LYS A 20 25.534 19.165 2.562 1.00 70.12 H new ATOM 0 HE3 LYS A 20 23.991 19.993 2.627 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 25.105 20.379 0.526 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 24.960 21.839 1.382 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 26.455 21.036 1.319 1.00 44.12 H new