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= 0.478 X(o=0.48,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -163:sc= -0.789 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.439 K(o=-0.44,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 13.333 1.802 -2.983 1.00 51.14 N ATOM 53 CA SER A 5 14.366 2.717 -3.455 1.00 32.31 C ATOM 54 C SER A 5 14.071 4.146 -3.009 1.00 4.00 C ATOM 55 O SER A 5 14.984 4.920 -2.720 1.00 12.40 O ATOM 56 CB SER A 5 14.472 2.658 -4.980 1.00 43.22 C ATOM 57 OG SER A 5 15.814 2.460 -5.390 1.00 74.42 O ATOM 0 HA SER A 5 15.316 2.408 -3.020 1.00 32.31 H new ATOM 0 HB2 SER A 5 13.849 1.848 -5.360 1.00 43.22 H new ATOM 0 HB3 SER A 5 14.090 3.583 -5.410 1.00 43.22 H new ATOM 0 HG SER A 5 15.855 2.424 -6.368 1.00 74.42 H new ATOM 63 N PHE A 6 12.788 4.490 -2.957 1.00 21.44 N ATOM 64 CA PHE A 6 12.371 5.826 -2.548 1.00 21.02 C ATOM 65 C PHE A 6 12.556 6.017 -1.046 1.00 54.33 C ATOM 66 O PHE A 6 12.729 7.139 -0.570 1.00 50.11 O ATOM 67 CB PHE A 6 10.908 6.064 -2.927 1.00 55.11 C ATOM 68 CG PHE A 6 10.728 7.100 -4.000 1.00 34.30 C ATOM 69 CD1 PHE A 6 10.795 8.450 -3.696 1.00 53.22 C ATOM 70 CD2 PHE A 6 10.492 6.724 -5.312 1.00 71.13 C ATOM 71 CE1 PHE A 6 10.630 9.406 -4.680 1.00 2.21 C ATOM 72 CE2 PHE A 6 10.327 7.676 -6.301 1.00 20.43 C ATOM 73 CZ PHE A 6 10.395 9.018 -5.985 1.00 64.52 C ATOM 0 H PHE A 6 12.020 3.862 -3.193 1.00 21.44 H new ATOM 0 HA PHE A 6 12.997 6.551 -3.069 1.00 21.02 H new ATOM 0 HB2 PHE A 6 10.471 5.124 -3.263 1.00 55.11 H new ATOM 0 HB3 PHE A 6 10.356 6.372 -2.039 1.00 55.11 H new ATOM 0 HD1 PHE A 6 10.978 8.759 -2.678 1.00 53.22 H new ATOM 0 HD2 PHE A 6 10.436 5.676 -5.565 1.00 71.13 H new ATOM 0 HE1 PHE A 6 10.685 10.455 -4.429 1.00 2.21 H new ATOM 0 HE2 PHE A 6 10.145 7.370 -7.321 1.00 20.43 H new ATOM 0 HZ PHE A 6 10.265 9.763 -6.756 1.00 64.52 H new ATOM 83 N GLU A 7 12.517 4.914 -0.305 1.00 2.45 N ATOM 84 CA GLU A 7 12.679 4.961 1.143 1.00 2.34 C ATOM 85 C GLU A 7 14.157 4.986 1.525 1.00 23.12 C ATOM 86 O GLU A 7 14.524 5.479 2.590 1.00 25.12 O ATOM 87 CB GLU A 7 11.993 3.759 1.795 1.00 52.24 C ATOM 88 CG GLU A 7 11.783 3.915 3.292 1.00 54.23 C ATOM 89 CD GLU A 7 10.316 3.948 3.674 1.00 23.11 C ATOM 90 OE1 GLU A 7 9.713 2.862 3.807 1.00 12.41 O ATOM 91 OE2 GLU A 7 9.770 5.059 3.840 1.00 13.12 O1- ATOM 0 H GLU A 7 12.375 3.978 -0.684 1.00 2.45 H new ATOM 0 HA GLU A 7 12.212 5.877 1.505 1.00 2.34 H new ATOM 0 HB2 GLU A 7 11.027 3.599 1.316 1.00 52.24 H new ATOM 0 HB3 GLU A 7 12.591 2.867 1.612 1.00 52.24 H new ATOM 0 HG2 GLU A 7 12.272 3.091 3.812 1.00 54.23 H new ATOM 0 HG3 GLU A 7 12.263 4.834 3.629 1.00 54.23 H new ATOM 98 N GLU A 8 14.998 4.449 0.646 1.00 52.21 N ATOM 99 CA GLU A 8 16.435 4.408 0.892 1.00 2.14 C ATOM 100 C GLU A 8 17.077 5.758 0.586 1.00 41.12 C ATOM 101 O GLU A 8 18.045 6.129 1.248 1.00 14.14 O ATOM 102 CB GLU A 8 17.089 3.315 0.044 1.00 33.22 C ATOM 103 CG GLU A 8 17.407 2.050 0.823 1.00 32.21 C ATOM 104 CD GLU A 8 16.289 1.028 0.758 1.00 34.50 C ATOM 105 OE1 GLU A 8 15.337 1.139 1.559 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 16.366 0.118 -0.094 1.00 64.13 O ATOM 0 H GLU A 8 14.709 4.037 -0.241 1.00 52.21 H new ATOM 0 HA GLU A 8 16.592 4.181 1.947 1.00 2.14 H new ATOM 0 HB2 GLU A 8 16.427 3.065 -0.785 1.00 33.22 H new ATOM 0 HB3 GLU A 8 18.009 3.705 -0.390 1.00 33.22 H new ATOM 0 HG2 GLU A 8 18.322 1.607 0.431 1.00 32.21 H new ATOM 0 HG3 GLU A 8 17.598 2.308 1.865 1.00 32.21 H new ATOM 133 N TYR A 10 15.458 8.400 0.785 1.00 4.51 N ATOM 134 CA TYR A 10 14.787 9.128 1.855 1.00 72.41 C ATOM 135 C TYR A 10 15.548 8.987 3.170 1.00 3.43 C ATOM 136 O TYR A 10 15.270 9.694 4.140 1.00 44.45 O ATOM 137 CB TYR A 10 13.354 8.621 2.025 1.00 25.42 C ATOM 138 CG TYR A 10 12.582 9.340 3.109 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.134 10.642 2.923 1.00 12.12 C ATOM 140 CD2 TYR A 10 12.299 8.716 4.318 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.429 11.302 3.910 1.00 61.43 C ATOM 142 CE2 TYR A 10 11.594 9.368 5.310 1.00 51.21 C ATOM 143 CZ TYR A 10 11.161 10.661 5.102 1.00 74.31 C ATOM 144 OH TYR A 10 10.458 11.316 6.088 1.00 73.44 O ATOM 0 HA TYR A 10 14.762 10.183 1.582 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.824 8.731 1.079 1.00 25.42 H new ATOM 0 HB3 TYR A 10 13.379 7.556 2.254 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.341 11.146 1.991 1.00 12.12 H new ATOM 0 HD2 TYR A 10 12.636 7.704 4.484 1.00 72.52 H new ATOM 0 HE1 TYR A 10 11.089 12.315 3.750 1.00 61.43 H new ATOM 0 HE2 TYR A 10 11.383 8.868 6.244 1.00 51.21 H new ATOM 0 HH TYR A 10 10.353 10.725 6.863 1.00 73.44 H new ATOM 154 N ARG A 11 16.509 8.070 3.195 1.00 51.35 N ATOM 155 CA ARG A 11 17.311 7.835 4.390 1.00 63.33 C ATOM 156 C ARG A 11 18.797 8.000 4.088 1.00 1.32 C ATOM 157 O ARG A 11 19.640 7.845 4.971 1.00 44.11 O ATOM 158 CB ARG A 11 17.044 6.433 4.941 1.00 53.45 C ATOM 159 CG ARG A 11 17.177 6.337 6.452 1.00 52.13 C ATOM 160 CD ARG A 11 15.818 6.225 7.125 1.00 63.34 C ATOM 161 NE ARG A 11 15.936 5.980 8.560 1.00 41.52 N ATOM 162 CZ ARG A 11 16.280 4.807 9.080 1.00 31.41 C ATOM 163 NH1 ARG A 11 16.539 3.777 8.286 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 16.366 4.663 10.396 1.00 54.13 N ATOM 0 H ARG A 11 16.752 7.477 2.401 1.00 51.35 H new ATOM 0 HA ARG A 11 17.026 8.573 5.140 1.00 63.33 H new ATOM 0 HB2 ARG A 11 16.039 6.124 4.653 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.738 5.732 4.478 1.00 53.45 H new ATOM 0 HG2 ARG A 11 17.785 5.470 6.710 1.00 52.13 H new ATOM 0 HG3 ARG A 11 17.700 7.216 6.829 1.00 52.13 H new ATOM 0 HD2 ARG A 11 15.255 7.143 6.959 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.251 5.416 6.665 1.00 63.34 H new ATOM 0 HE ARG A 11 15.744 6.752 9.198 1.00 41.52 H new ATOM 0 HH11 ARG A 11 16.474 3.884 7.274 1.00 41.22 H new ATOM 0 HH12 ARG A 11 16.803 2.877 8.688 1.00 41.22 H new ATOM 0 HH21 ARG A 11 16.168 5.453 11.010 1.00 54.13 H new ATOM 0 HH22 ARG A 11 16.630 3.762 10.794 1.00 54.13 H new ATOM 178 N ASN A 12 19.110 8.316 2.836 1.00 71.41 N ATOM 179 CA ASN A 12 20.495 8.501 2.418 1.00 4.45 C ATOM 180 C ASN A 12 20.617 9.666 1.440 1.00 12.30 C ATOM 181 O ASN A 12 21.540 9.676 0.627 1.00 31.22 O ATOM 182 CB ASN A 12 21.031 7.221 1.772 1.00 53.30 C ATOM 183 CG ASN A 12 22.453 6.910 2.198 1.00 24.40 C ATOM 184 OD1 ASN A 12 22.714 5.884 2.825 1.00 23.44 O ATOM 185 ND2 ASN A 12 23.379 7.798 1.857 1.00 15.33 N ATOM 0 H ASN A 12 18.424 8.449 2.093 1.00 71.41 H new ATOM 0 HA ASN A 12 21.088 8.729 3.304 1.00 4.45 H new ATOM 0 HB2 ASN A 12 20.384 6.385 2.037 1.00 53.30 H new ATOM 0 HB3 ASN A 12 20.993 7.321 0.687 1.00 53.30 H new ATOM 0 HD21 ASN A 12 24.354 7.643 2.115 1.00 15.33 H new ATOM 0 HD22 ASN A 12 23.116 8.635 1.337 1.00 15.33 H new ATOM 212 N TYR A 14 17.777 12.482 1.723 1.00 55.20 N ATOM 213 CA TYR A 14 16.848 13.330 2.461 1.00 60.40 C ATOM 214 C TYR A 14 17.281 13.473 3.917 1.00 64.30 C ATOM 215 O TYR A 14 16.868 14.402 4.613 1.00 13.10 O ATOM 216 CB TYR A 14 15.433 12.752 2.393 1.00 14.01 C ATOM 217 CG TYR A 14 14.367 13.792 2.129 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.352 14.515 0.943 1.00 61.33 C ATOM 219 CD2 TYR A 14 13.374 14.049 3.067 1.00 52.21 C ATOM 220 CE1 TYR A 14 13.380 15.466 0.699 1.00 74.34 C ATOM 221 CE2 TYR A 14 12.398 14.998 2.831 1.00 54.41 C ATOM 222 CZ TYR A 14 12.405 15.703 1.646 1.00 25.14 C ATOM 223 OH TYR A 14 11.435 16.649 1.406 1.00 44.30 O ATOM 0 HA TYR A 14 16.853 14.318 2.000 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.395 11.997 1.608 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.211 12.246 3.332 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.113 14.331 0.199 1.00 61.33 H new ATOM 0 HD2 TYR A 14 13.365 13.498 3.996 1.00 52.21 H new ATOM 0 HE1 TYR A 14 13.383 16.021 -0.228 1.00 74.34 H new ATOM 0 HE2 TYR A 14 11.634 15.187 3.571 1.00 54.41 H new ATOM 0 HH TYR A 14 10.824 16.693 2.171 1.00 44.30 H new ATOM 233 N THR A 15 18.117 12.546 4.374 1.00 1.21 N ATOM 234 CA THR A 15 18.607 12.567 5.746 1.00 54.32 C ATOM 235 C THR A 15 19.925 13.326 5.848 1.00 44.11 C ATOM 236 O THR A 15 20.293 13.807 6.919 1.00 53.11 O ATOM 237 CB THR A 15 18.805 11.141 6.294 1.00 53.12 C ATOM 238 OG1 THR A 15 17.553 10.445 6.313 1.00 35.51 O ATOM 239 CG2 THR A 15 19.393 11.177 7.696 1.00 72.31 C ATOM 0 H THR A 15 18.469 11.770 3.813 1.00 1.21 H new ATOM 0 HA THR A 15 17.851 13.076 6.344 1.00 54.32 H new ATOM 0 HB THR A 15 19.501 10.617 5.639 1.00 53.12 H new ATOM 0 HG1 THR A 15 17.623 9.661 6.897 1.00 35.51 H new ATOM 0 HG21 THR A 15 19.524 10.159 8.062 1.00 72.31 H new ATOM 0 HG22 THR A 15 20.359 11.681 7.672 1.00 72.31 H new ATOM 0 HG23 THR A 15 18.718 11.717 8.360 1.00 72.31 H new ATOM 247 N MET A 16 20.631 13.430 4.727 1.00 71.45 N ATOM 248 CA MET A 16 21.908 14.133 4.691 1.00 44.15 C ATOM 249 C MET A 16 21.700 15.627 4.468 1.00 22.24 C ATOM 250 O MET A 16 22.538 16.445 4.847 1.00 32.53 O ATOM 251 CB MET A 16 22.799 13.559 3.588 1.00 44.42 C ATOM 252 CG MET A 16 24.277 13.857 3.785 1.00 75.13 C ATOM 253 SD MET A 16 25.342 12.707 2.893 1.00 30.21 S ATOM 254 CE MET A 16 25.225 13.359 1.229 1.00 45.23 C ATOM 0 H MET A 16 20.341 13.037 3.832 1.00 71.45 H new ATOM 0 HA MET A 16 22.399 13.993 5.654 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.657 12.479 3.543 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.480 13.963 2.627 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.486 14.873 3.451 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.514 13.815 4.848 1.00 75.13 H new ATOM 0 HE1 MET A 16 25.832 12.752 0.557 1.00 45.23 H new ATOM 0 HE2 MET A 16 24.186 13.335 0.901 1.00 45.23 H new ATOM 0 HE3 MET A 16 25.586 14.387 1.215 1.00 45.23 H new ATOM 264 N VAL A 17 20.577 15.978 3.848 1.00 10.14 N ATOM 265 CA VAL A 17 20.258 17.374 3.575 1.00 20.15 C ATOM 266 C VAL A 17 19.730 18.072 4.823 1.00 65.23 C ATOM 267 O VAL A 17 20.053 19.231 5.083 1.00 73.41 O ATOM 268 CB VAL A 17 19.215 17.501 2.449 1.00 64.22 C ATOM 269 CG1 VAL A 17 18.825 18.957 2.245 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.749 16.898 1.158 1.00 4.15 C ATOM 0 H VAL A 17 19.873 15.314 3.525 1.00 10.14 H new ATOM 0 HA VAL A 17 21.184 17.854 3.259 1.00 20.15 H new ATOM 0 HB VAL A 17 18.322 16.947 2.740 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.087 19.028 1.446 1.00 21.33 H new ATOM 0 HG12 VAL A 17 18.399 19.352 3.167 1.00 21.33 H new ATOM 0 HG13 VAL A 17 19.708 19.536 1.976 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.999 16.996 0.373 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.657 17.422 0.860 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.974 15.843 1.315 1.00 4.15 H new ATOM 280 N LEU A 18 18.916 17.358 5.593 1.00 4.52 N ATOM 281 CA LEU A 18 18.342 17.909 6.816 1.00 41.03 C ATOM 282 C LEU A 18 19.390 17.986 7.922 1.00 50.02 C ATOM 283 O LEU A 18 19.331 18.861 8.787 1.00 24.12 O ATOM 284 CB LEU A 18 17.160 17.055 7.277 1.00 31.12 C ATOM 285 CG LEU A 18 17.507 15.822 8.113 1.00 73.10 C ATOM 286 CD1 LEU A 18 17.529 16.170 9.594 1.00 11.04 C ATOM 287 CD2 LEU A 18 16.518 14.698 7.842 1.00 32.11 C ATOM 0 H LEU A 18 18.639 16.397 5.392 1.00 4.52 H new ATOM 0 HA LEU A 18 17.991 18.919 6.601 1.00 41.03 H new ATOM 0 HB2 LEU A 18 16.487 17.685 7.858 1.00 31.12 H new ATOM 0 HB3 LEU A 18 16.608 16.728 6.396 1.00 31.12 H new ATOM 0 HG LEU A 18 18.502 15.481 7.826 1.00 73.10 H new ATOM 0 HD11 LEU A 18 17.778 15.281 10.173 1.00 11.04 H new ATOM 0 HD12 LEU A 18 18.277 16.942 9.775 1.00 11.04 H new ATOM 0 HD13 LEU A 18 16.548 16.537 9.896 1.00 11.04 H new ATOM 0 HD21 LEU A 18 16.781 13.829 8.445 1.00 32.11 H new ATOM 0 HD22 LEU A 18 15.512 15.028 8.100 1.00 32.11 H new ATOM 0 HD23 LEU A 18 16.552 14.430 6.786 1.00 32.11 H new ATOM 299 N HIS A 19 20.349 17.067 7.887 1.00 44.42 N ATOM 300 CA HIS A 19 21.413 17.034 8.885 1.00 25.20 C ATOM 301 C HIS A 19 22.385 18.192 8.683 1.00 24.21 C ATOM 302 O HIS A 19 22.638 18.972 9.601 1.00 35.45 O ATOM 303 CB HIS A 19 22.164 15.704 8.815 1.00 24.15 C ATOM 304 CG HIS A 19 23.482 15.723 9.528 1.00 62.05 C ATOM 305 ND1 HIS A 19 24.633 16.234 8.967 1.00 40.34 N ATOM 306 CD2 HIS A 19 23.826 15.290 10.763 1.00 65.14 C ATOM 307 CE1 HIS A 19 25.629 16.114 9.826 1.00 32.12 C ATOM 308 NE2 HIS A 19 25.166 15.545 10.924 1.00 33.43 N ATOM 0 H HIS A 19 20.412 16.335 7.179 1.00 44.42 H new ATOM 0 HA HIS A 19 20.957 17.135 9.870 1.00 25.20 H new ATOM 0 HB2 HIS A 19 21.539 14.920 9.244 1.00 24.15 H new ATOM 0 HB3 HIS A 19 22.329 15.444 7.769 1.00 24.15 H new ATOM 0 HD2 HIS A 19 23.170 14.830 11.487 1.00 65.14 H new ATOM 0 HE1 HIS A 19 26.649 16.428 9.659 1.00 32.12 H new ATOM 0 HE2 HIS A 19 25.714 15.330 11.757 1.00 33.43 H new ATOM 316 N LYS A 20 22.928 18.298 7.475 1.00 42.41 N ATOM 317 CA LYS A 20 23.872 19.361 7.150 1.00 10.32 C ATOM 318 C LYS A 20 23.175 20.718 7.124 1.00 42.20 C ATOM 319 O LYS A 20 21.977 20.806 6.856 1.00 11.34 O ATOM 320 CB LYS A 20 24.533 19.089 5.797 1.00 1.54 C ATOM 321 CG LYS A 20 25.327 20.267 5.260 1.00 31.54 C ATOM 322 CD LYS A 20 24.509 21.091 4.280 1.00 5.02 C ATOM 323 CE LYS A 20 24.237 20.321 2.996 1.00 70.12 C ATOM 324 NZ LYS A 20 24.510 21.145 1.787 1.00 44.12 N1+ ATOM 0 H LYS A 20 22.730 17.660 6.704 1.00 42.41 H new ATOM 0 HA LYS A 20 24.639 19.381 7.924 1.00 10.32 H new ATOM 0 HB2 LYS A 20 25.195 18.228 5.892 1.00 1.54 H new ATOM 0 HB3 LYS A 20 23.763 18.820 5.074 1.00 1.54 H new ATOM 0 HG2 LYS A 20 25.648 20.898 6.088 1.00 31.54 H new ATOM 0 HG3 LYS A 20 26.229 19.904 4.767 1.00 31.54 H new ATOM 0 HD2 LYS A 20 23.564 21.375 4.742 1.00 5.02 H new ATOM 0 HD3 LYS A 20 25.040 22.014 4.047 1.00 5.02 H new ATOM 0 HE2 LYS A 20 24.857 19.425 2.972 1.00 70.12 H new ATOM 0 HE3 LYS A 20 23.198 19.991 2.984 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 24.313 20.585 0.933 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 23.901 21.988 1.797 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 25.508 21.439 1.785 1.00 44.12 H new