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 -28:sc= 0.0453 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0907 K(o=-0.091,f=-1.3) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 160:sc= 0.214 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.4 K(o=-0.4,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 12.016 2.968 -2.078 1.00 51.14 N ATOM 53 CA SER A 5 13.095 3.753 -2.666 1.00 32.31 C ATOM 54 C SER A 5 12.966 5.225 -2.284 1.00 4.00 C ATOM 55 O SER A 5 13.965 5.923 -2.112 1.00 12.40 O ATOM 56 CB SER A 5 13.089 3.607 -4.189 1.00 43.22 C ATOM 57 OG SER A 5 11.866 4.064 -4.740 1.00 74.42 O ATOM 0 HA SER A 5 14.040 3.376 -2.276 1.00 32.31 H new ATOM 0 HB2 SER A 5 13.917 4.173 -4.615 1.00 43.22 H new ATOM 0 HB3 SER A 5 13.245 2.562 -4.458 1.00 43.22 H new ATOM 0 HG SER A 5 11.149 3.954 -4.081 1.00 74.42 H new ATOM 63 N PHE A 6 11.727 5.689 -2.154 1.00 21.44 N ATOM 64 CA PHE A 6 11.466 7.078 -1.794 1.00 21.02 C ATOM 65 C PHE A 6 11.793 7.330 -0.325 1.00 54.33 C ATOM 66 O PHE A 6 12.335 8.376 0.029 1.00 50.11 O ATOM 67 CB PHE A 6 10.003 7.432 -2.070 1.00 55.11 C ATOM 68 CG PHE A 6 9.695 7.612 -3.529 1.00 34.30 C ATOM 69 CD1 PHE A 6 10.435 8.492 -4.303 1.00 71.13 C ATOM 70 CD2 PHE A 6 8.666 6.902 -4.127 1.00 53.22 C ATOM 71 CE1 PHE A 6 10.153 8.660 -5.646 1.00 20.43 C ATOM 72 CE2 PHE A 6 8.380 7.066 -5.469 1.00 2.21 C ATOM 73 CZ PHE A 6 9.125 7.946 -6.230 1.00 64.52 C ATOM 0 H PHE A 6 10.889 5.124 -2.292 1.00 21.44 H new ATOM 0 HA PHE A 6 12.108 7.712 -2.405 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.365 6.646 -1.666 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.753 8.350 -1.538 1.00 55.11 H new ATOM 0 HD1 PHE A 6 11.241 9.052 -3.852 1.00 71.13 H new ATOM 0 HD2 PHE A 6 8.081 6.212 -3.537 1.00 53.22 H new ATOM 0 HE1 PHE A 6 10.736 9.349 -6.238 1.00 20.43 H new ATOM 0 HE2 PHE A 6 7.575 6.507 -5.922 1.00 2.21 H new ATOM 0 HZ PHE A 6 8.904 8.075 -7.279 1.00 64.52 H new ATOM 83 N GLU A 7 11.459 6.363 0.524 1.00 2.45 N ATOM 84 CA GLU A 7 11.716 6.481 1.954 1.00 2.34 C ATOM 85 C GLU A 7 13.206 6.345 2.252 1.00 23.12 C ATOM 86 O GLU A 7 13.697 6.859 3.257 1.00 25.12 O ATOM 87 CB GLU A 7 10.932 5.417 2.725 1.00 52.24 C ATOM 88 CG GLU A 7 10.813 5.706 4.212 1.00 54.23 C ATOM 89 CD GLU A 7 9.628 5.008 4.850 1.00 23.11 C ATOM 90 OE1 GLU A 7 8.483 5.447 4.613 1.00 12.41 O ATOM 91 OE2 GLU A 7 9.844 4.022 5.585 1.00 13.12 O1- ATOM 0 H GLU A 7 11.010 5.490 0.246 1.00 2.45 H new ATOM 0 HA GLU A 7 11.387 7.469 2.276 1.00 2.34 H new ATOM 0 HB2 GLU A 7 9.932 5.334 2.299 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.417 4.451 2.589 1.00 52.24 H new ATOM 0 HG2 GLU A 7 11.728 5.391 4.714 1.00 54.23 H new ATOM 0 HG3 GLU A 7 10.720 6.782 4.363 1.00 54.23 H new ATOM 98 N GLU A 8 13.919 5.650 1.371 1.00 52.21 N ATOM 99 CA GLU A 8 15.353 5.446 1.541 1.00 2.14 C ATOM 100 C GLU A 8 16.134 6.682 1.104 1.00 41.12 C ATOM 101 O GLU A 8 17.186 6.964 1.676 1.00 14.14 O ATOM 102 CB GLU A 8 15.815 4.227 0.740 1.00 33.22 C ATOM 103 CG GLU A 8 17.304 3.949 0.860 1.00 32.21 C ATOM 104 CD GLU A 8 17.685 2.577 0.339 1.00 34.50 C ATOM 105 OE1 GLU A 8 16.998 2.079 -0.577 1.00 64.13 O ATOM 106 OE2 GLU A 8 18.669 2.001 0.848 1.00 63.23 O1- ATOM 0 H GLU A 8 13.528 5.219 0.533 1.00 52.21 H new ATOM 0 HA GLU A 8 15.547 5.271 2.599 1.00 2.14 H new ATOM 0 HB2 GLU A 8 15.262 3.350 1.077 1.00 33.22 H new ATOM 0 HB3 GLU A 8 15.565 4.377 -0.310 1.00 33.22 H new ATOM 0 HG2 GLU A 8 17.857 4.709 0.309 1.00 32.21 H new ATOM 0 HG3 GLU A 8 17.602 4.032 1.905 1.00 32.21 H new ATOM 133 N TYR A 10 14.895 9.357 1.324 1.00 4.51 N ATOM 134 CA TYR A 10 14.316 10.218 2.348 1.00 72.41 C ATOM 135 C TYR A 10 15.036 10.038 3.681 1.00 3.43 C ATOM 136 O TYR A 10 14.785 10.770 4.639 1.00 44.45 O ATOM 137 CB TYR A 10 12.826 9.916 2.516 1.00 25.42 C ATOM 138 CG TYR A 10 12.139 10.801 3.532 1.00 11.52 C ATOM 139 CD1 TYR A 10 11.836 12.124 3.238 1.00 12.12 C ATOM 140 CD2 TYR A 10 11.793 10.312 4.786 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.210 12.936 4.163 1.00 61.43 C ATOM 142 CE2 TYR A 10 11.165 11.117 5.717 1.00 51.21 C ATOM 143 CZ TYR A 10 10.876 12.428 5.401 1.00 74.31 C ATOM 144 OH TYR A 10 10.250 13.233 6.325 1.00 73.44 O ATOM 0 HA TYR A 10 14.436 11.253 2.027 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.330 10.031 1.552 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.706 8.874 2.814 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.094 12.525 2.269 1.00 12.12 H new ATOM 0 HD2 TYR A 10 12.019 9.286 5.037 1.00 72.52 H new ATOM 0 HE1 TYR A 10 10.983 13.963 3.918 1.00 61.43 H new ATOM 0 HE2 TYR A 10 10.902 10.722 6.687 1.00 51.21 H new ATOM 0 HH TYR A 10 10.083 12.722 7.144 1.00 73.44 H new ATOM 154 N ARG A 11 15.933 9.059 3.734 1.00 51.35 N ATOM 155 CA ARG A 11 16.690 8.782 4.949 1.00 63.33 C ATOM 156 C ARG A 11 18.179 8.645 4.643 1.00 1.32 C ATOM 157 O ARG A 11 18.981 8.351 5.528 1.00 44.11 O ATOM 158 CB ARG A 11 16.177 7.504 5.615 1.00 53.45 C ATOM 159 CG ARG A 11 15.499 7.745 6.954 1.00 52.13 C ATOM 160 CD ARG A 11 14.583 6.591 7.330 1.00 63.34 C ATOM 161 NE ARG A 11 14.314 6.551 8.765 1.00 41.52 N ATOM 162 CZ ARG A 11 13.763 5.511 9.380 1.00 31.41 C ATOM 163 NH1 ARG A 11 13.423 4.431 8.690 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 13.550 5.549 10.690 1.00 54.13 N ATOM 0 H ARG A 11 16.153 8.445 2.950 1.00 51.35 H new ATOM 0 HA ARG A 11 16.552 9.621 5.632 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.473 7.012 4.944 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.012 6.819 5.758 1.00 53.45 H new ATOM 0 HG2 ARG A 11 16.255 7.877 7.728 1.00 52.13 H new ATOM 0 HG3 ARG A 11 14.923 8.669 6.910 1.00 52.13 H new ATOM 0 HD2 ARG A 11 13.642 6.683 6.787 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.039 5.651 7.020 1.00 63.34 H new ATOM 0 HE ARG A 11 14.563 7.366 9.325 1.00 41.52 H new ATOM 0 HH11 ARG A 11 13.584 4.397 7.683 1.00 41.22 H new ATOM 0 HH12 ARG A 11 13.000 3.634 9.166 1.00 41.22 H new ATOM 0 HH21 ARG A 11 13.810 6.378 11.225 1.00 54.13 H new ATOM 0 HH22 ARG A 11 13.127 4.750 11.161 1.00 54.13 H new ATOM 178 N ASN A 12 18.541 8.861 3.382 1.00 71.41 N ATOM 179 CA ASN A 12 19.933 8.761 2.958 1.00 4.45 C ATOM 180 C ASN A 12 20.356 10.005 2.183 1.00 12.30 C ATOM 181 O ASN A 12 21.526 10.381 2.238 1.00 31.22 O ATOM 182 CB ASN A 12 20.136 7.515 2.095 1.00 53.30 C ATOM 183 CG ASN A 12 21.478 6.853 2.343 1.00 24.40 C ATOM 184 OD1 ASN A 12 22.380 7.452 2.929 1.00 23.44 O ATOM 185 ND2 ASN A 12 21.616 5.610 1.897 1.00 15.33 N ATOM 0 H ASN A 12 17.890 9.106 2.636 1.00 71.41 H new ATOM 0 HA ASN A 12 20.554 8.682 3.850 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.338 6.801 2.299 1.00 53.30 H new ATOM 0 HB3 ASN A 12 20.058 7.788 1.043 1.00 53.30 H new ATOM 0 HD21 ASN A 12 22.496 5.113 2.035 1.00 15.33 H new ATOM 0 HD22 ASN A 12 20.842 5.152 1.416 1.00 15.33 H new ATOM 212 N TYR A 14 18.128 12.804 2.111 1.00 55.20 N ATOM 213 CA TYR A 14 17.498 13.756 3.018 1.00 60.40 C ATOM 214 C TYR A 14 18.264 13.842 4.334 1.00 64.30 C ATOM 215 O TYR A 14 18.312 14.896 4.971 1.00 13.10 O ATOM 216 CB TYR A 14 16.046 13.354 3.285 1.00 14.01 C ATOM 217 CG TYR A 14 15.086 14.522 3.293 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.872 15.278 2.147 1.00 52.21 C ATOM 219 CD2 TYR A 14 14.394 14.870 4.446 1.00 61.33 C ATOM 220 CE1 TYR A 14 13.996 16.346 2.150 1.00 54.41 C ATOM 221 CE2 TYR A 14 13.515 15.936 4.458 1.00 74.34 C ATOM 222 CZ TYR A 14 13.320 16.671 3.307 1.00 25.14 C ATOM 223 OH TYR A 14 12.447 17.734 3.315 1.00 44.30 O ATOM 0 HA TYR A 14 17.515 14.737 2.544 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.730 12.640 2.525 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.990 12.842 4.246 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.399 15.026 1.239 1.00 52.21 H new ATOM 0 HD2 TYR A 14 14.546 14.297 5.349 1.00 61.33 H new ATOM 0 HE1 TYR A 14 13.841 16.924 1.251 1.00 54.41 H new ATOM 0 HE2 TYR A 14 12.984 16.192 5.363 1.00 74.34 H new ATOM 0 HH TYR A 14 12.053 17.827 4.208 1.00 44.30 H new ATOM 233 N THR A 15 18.864 12.726 4.737 1.00 1.21 N ATOM 234 CA THR A 15 19.628 12.674 5.977 1.00 54.32 C ATOM 235 C THR A 15 20.997 13.322 5.807 1.00 44.11 C ATOM 236 O THR A 15 21.625 13.732 6.783 1.00 53.11 O ATOM 237 CB THR A 15 19.815 11.224 6.461 1.00 53.12 C ATOM 238 OG1 THR A 15 18.539 10.620 6.705 1.00 35.51 O ATOM 239 CG2 THR A 15 20.652 11.180 7.730 1.00 72.31 C ATOM 0 H THR A 15 18.835 11.846 4.222 1.00 1.21 H new ATOM 0 HA THR A 15 19.058 13.227 6.723 1.00 54.32 H new ATOM 0 HB THR A 15 20.337 10.669 5.681 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.631 9.644 6.691 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.770 10.145 8.052 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.633 11.613 7.534 1.00 72.31 H new ATOM 0 HG23 THR A 15 20.154 11.750 8.514 1.00 72.31 H new ATOM 247 N MET A 16 21.454 13.410 4.562 1.00 71.45 N ATOM 248 CA MET A 16 22.749 14.011 4.265 1.00 44.15 C ATOM 249 C MET A 16 22.626 15.524 4.115 1.00 22.24 C ATOM 250 O MET A 16 23.593 16.258 4.318 1.00 32.53 O ATOM 251 CB MET A 16 23.335 13.406 2.988 1.00 44.42 C ATOM 252 CG MET A 16 24.843 13.560 2.878 1.00 75.13 C ATOM 253 SD MET A 16 25.325 14.964 1.854 1.00 30.21 S ATOM 254 CE MET A 16 25.605 14.155 0.281 1.00 45.23 C ATOM 0 H MET A 16 20.947 13.073 3.743 1.00 71.45 H new ATOM 0 HA MET A 16 23.419 13.800 5.099 1.00 44.15 H new ATOM 0 HB2 MET A 16 23.083 12.346 2.949 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.866 13.877 2.124 1.00 44.42 H new ATOM 0 HG2 MET A 16 25.266 13.681 3.875 1.00 75.13 H new ATOM 0 HG3 MET A 16 25.268 12.647 2.460 1.00 75.13 H new ATOM 0 HE1 MET A 16 25.911 14.894 -0.459 1.00 45.23 H new ATOM 0 HE2 MET A 16 26.390 13.406 0.391 1.00 45.23 H new ATOM 0 HE3 MET A 16 24.685 13.671 -0.048 1.00 45.23 H new ATOM 264 N VAL A 17 21.431 15.983 3.759 1.00 10.14 N ATOM 265 CA VAL A 17 21.181 17.409 3.583 1.00 20.15 C ATOM 266 C VAL A 17 21.006 18.106 4.927 1.00 65.23 C ATOM 267 O VAL A 17 21.479 19.226 5.124 1.00 73.41 O ATOM 268 CB VAL A 17 19.929 17.657 2.721 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.675 19.148 2.564 1.00 21.33 C ATOM 270 CG2 VAL A 17 20.075 16.987 1.363 1.00 4.15 C ATOM 0 H VAL A 17 20.620 15.388 3.587 1.00 10.14 H new ATOM 0 HA VAL A 17 22.051 17.823 3.073 1.00 20.15 H new ATOM 0 HB VAL A 17 19.069 17.218 3.227 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.787 19.303 1.952 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.522 19.596 3.546 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.534 19.615 2.082 1.00 21.33 H new ATOM 0 HG21 VAL A 17 19.181 17.173 0.768 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.945 17.394 0.848 1.00 4.15 H new ATOM 0 HG23 VAL A 17 20.204 15.913 1.499 1.00 4.15 H new ATOM 280 N LEU A 18 20.324 17.437 5.850 1.00 4.52 N ATOM 281 CA LEU A 18 20.087 17.992 7.178 1.00 41.03 C ATOM 282 C LEU A 18 21.355 17.944 8.023 1.00 50.02 C ATOM 283 O LEU A 18 21.570 18.792 8.889 1.00 24.12 O ATOM 284 CB LEU A 18 18.963 17.227 7.879 1.00 31.12 C ATOM 285 CG LEU A 18 19.370 15.931 8.581 1.00 73.10 C ATOM 286 CD1 LEU A 18 19.753 16.206 10.027 1.00 11.04 C ATOM 287 CD2 LEU A 18 18.245 14.909 8.510 1.00 32.11 C ATOM 0 H LEU A 18 19.925 16.510 5.703 1.00 4.52 H new ATOM 0 HA LEU A 18 19.790 19.034 7.061 1.00 41.03 H new ATOM 0 HB2 LEU A 18 18.505 17.887 8.616 1.00 31.12 H new ATOM 0 HB3 LEU A 18 18.196 16.992 7.141 1.00 31.12 H new ATOM 0 HG LEU A 18 20.239 15.520 8.068 1.00 73.10 H new ATOM 0 HD11 LEU A 18 20.040 15.273 10.511 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.591 16.902 10.055 1.00 11.04 H new ATOM 0 HD13 LEU A 18 18.903 16.641 10.552 1.00 11.04 H new ATOM 0 HD21 LEU A 18 18.553 13.993 9.015 1.00 32.11 H new ATOM 0 HD22 LEU A 18 17.357 15.311 8.998 1.00 32.11 H new ATOM 0 HD23 LEU A 18 18.018 14.689 7.467 1.00 32.11 H new ATOM 299 N HIS A 19 22.194 16.945 7.765 1.00 44.42 N ATOM 300 CA HIS A 19 23.444 16.787 8.501 1.00 25.20 C ATOM 301 C HIS A 19 24.452 17.859 8.096 1.00 24.21 C ATOM 302 O HIS A 19 24.982 18.579 8.942 1.00 35.45 O ATOM 303 CB HIS A 19 24.032 15.398 8.255 1.00 24.15 C ATOM 304 CG HIS A 19 25.470 15.277 8.657 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.513 15.698 7.859 1.00 40.34 N ATOM 306 CD2 HIS A 19 26.036 14.780 9.782 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.658 15.464 8.475 1.00 32.12 C ATOM 308 NE2 HIS A 19 27.396 14.907 9.644 1.00 33.43 N ATOM 0 H HIS A 19 22.031 16.233 7.053 1.00 44.42 H new ATOM 0 HA HIS A 19 23.229 16.899 9.564 1.00 25.20 H new ATOM 0 HB2 HIS A 19 23.446 14.662 8.805 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.937 15.154 7.197 1.00 24.15 H new ATOM 0 HD2 HIS A 19 25.515 14.361 10.630 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.641 15.690 8.089 1.00 32.12 H new ATOM 0 HE2 HIS A 19 28.091 14.618 10.332 1.00 33.43 H new ATOM 316 N LYS A 20 24.713 17.957 6.797 1.00 42.41 N ATOM 317 CA LYS A 20 25.657 18.940 6.278 1.00 10.32 C ATOM 318 C LYS A 20 25.096 20.353 6.406 1.00 42.20 C ATOM 319 O LYS A 20 25.728 21.232 6.993 1.00 11.34 O ATOM 320 CB LYS A 20 25.984 18.640 4.814 1.00 1.54 C ATOM 321 CG LYS A 20 26.763 19.748 4.125 1.00 31.54 C ATOM 322 CD LYS A 20 25.927 20.441 3.063 1.00 5.02 C ATOM 323 CE LYS A 20 25.289 21.714 3.597 1.00 70.12 C ATOM 324 NZ LYS A 20 24.848 22.617 2.499 1.00 44.12 N1+ ATOM 0 H LYS A 20 24.284 17.367 6.084 1.00 42.41 H new ATOM 0 HA LYS A 20 26.571 18.876 6.868 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.559 17.716 4.761 1.00 1.54 H new ATOM 0 HB3 LYS A 20 25.055 18.469 4.271 1.00 1.54 H new ATOM 0 HG2 LYS A 20 27.090 20.478 4.865 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.661 19.332 3.668 1.00 31.54 H new ATOM 0 HD2 LYS A 20 26.554 20.680 2.204 1.00 5.02 H new ATOM 0 HD3 LYS A 20 25.149 19.763 2.711 1.00 5.02 H new ATOM 0 HE2 LYS A 20 24.433 21.457 4.221 1.00 70.12 H new ATOM 0 HE3 LYS A 20 26.002 22.238 4.234 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 24.419 23.473 2.905 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 25.668 22.883 1.918 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 24.148 22.127 1.906 1.00 44.12 H new