USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 143 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 4 SER OG : rot 29:sc= 0.0516 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.7 K(o=-1.7,f=-5.8!) USER MOD Single : A 18 SER OG : rot -120:sc= -1.5 USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 6.485 -4.524 -1.995 1.00 65.33 N ATOM 48 CA SER A 4 6.359 -5.909 -1.557 1.00 30.32 C ATOM 49 C SER A 4 6.977 -6.861 -2.577 1.00 2.32 C ATOM 50 O SER A 4 7.235 -8.028 -2.278 1.00 54.35 O ATOM 51 CB SER A 4 4.887 -6.265 -1.338 1.00 1.42 C ATOM 52 OG SER A 4 4.312 -5.456 -0.326 1.00 24.12 O ATOM 0 HA SER A 4 6.896 -6.016 -0.615 1.00 30.32 H new ATOM 0 HB2 SER A 4 4.336 -6.135 -2.269 1.00 1.42 H new ATOM 0 HB3 SER A 4 4.801 -7.316 -1.061 1.00 1.42 H new ATOM 0 HG SER A 4 4.764 -4.587 -0.306 1.00 24.12 H new ATOM 58 N LEU A 5 7.213 -6.354 -3.782 1.00 2.22 N ATOM 59 CA LEU A 5 7.802 -7.157 -4.848 1.00 34.11 C ATOM 60 C LEU A 5 9.129 -6.563 -5.309 1.00 14.34 C ATOM 61 O LEU A 5 10.123 -7.274 -5.449 1.00 63.33 O ATOM 62 CB LEU A 5 6.836 -7.256 -6.030 1.00 63.55 C ATOM 63 CG LEU A 5 6.022 -6.000 -6.340 1.00 1.33 C ATOM 64 CD1 LEU A 5 6.059 -5.693 -7.829 1.00 3.43 C ATOM 65 CD2 LEU A 5 4.586 -6.164 -5.863 1.00 4.53 C ATOM 0 H LEU A 5 7.006 -5.391 -4.045 1.00 2.22 H new ATOM 0 HA LEU A 5 7.991 -8.156 -4.455 1.00 34.11 H new ATOM 0 HB2 LEU A 5 7.408 -7.522 -6.919 1.00 63.55 H new ATOM 0 HB3 LEU A 5 6.143 -8.076 -5.839 1.00 63.55 H new ATOM 0 HG LEU A 5 6.468 -5.161 -5.806 1.00 1.33 H new ATOM 0 HD11 LEU A 5 5.474 -4.796 -8.030 1.00 3.43 H new ATOM 0 HD12 LEU A 5 7.091 -5.531 -8.142 1.00 3.43 H new ATOM 0 HD13 LEU A 5 5.639 -6.532 -8.384 1.00 3.43 H new ATOM 0 HD21 LEU A 5 4.021 -5.260 -6.092 1.00 4.53 H new ATOM 0 HD22 LEU A 5 4.130 -7.015 -6.369 1.00 4.53 H new ATOM 0 HD23 LEU A 5 4.577 -6.334 -4.786 1.00 4.53 H new ATOM 77 N ARG A 6 9.136 -5.254 -5.540 1.00 3.01 N ATOM 78 CA ARG A 6 10.341 -4.564 -5.983 1.00 44.45 C ATOM 79 C ARG A 6 11.312 -4.365 -4.823 1.00 44.03 C ATOM 80 O ARG A 6 12.425 -3.871 -5.009 1.00 74.42 O ATOM 81 CB ARG A 6 9.982 -3.210 -6.599 1.00 70.12 C ATOM 82 CG ARG A 6 10.962 -2.746 -7.664 1.00 5.44 C ATOM 83 CD ARG A 6 10.276 -1.894 -8.720 1.00 72.31 C ATOM 84 NE ARG A 6 10.946 -1.983 -10.015 1.00 33.11 N ATOM 85 CZ ARG A 6 10.389 -1.599 -11.158 1.00 71.22 C ATOM 86 NH1 ARG A 6 9.160 -1.102 -11.167 1.00 33.51 N ATOM 87 NH2 ARG A 6 11.062 -1.711 -12.296 1.00 24.20 N ATOM 0 H ARG A 6 8.321 -4.651 -5.428 1.00 3.01 H new ATOM 0 HA ARG A 6 10.826 -5.182 -6.738 1.00 44.45 H new ATOM 0 HB2 ARG A 6 8.986 -3.272 -7.037 1.00 70.12 H new ATOM 0 HB3 ARG A 6 9.937 -2.461 -5.808 1.00 70.12 H new ATOM 0 HG2 ARG A 6 11.764 -2.173 -7.197 1.00 5.44 H new ATOM 0 HG3 ARG A 6 11.423 -3.613 -8.138 1.00 5.44 H new ATOM 0 HD2 ARG A 6 9.239 -2.213 -8.826 1.00 72.31 H new ATOM 0 HD3 ARG A 6 10.258 -0.855 -8.392 1.00 72.31 H new ATOM 0 HE ARG A 6 11.893 -2.361 -10.043 1.00 33.11 H new ATOM 0 HH11 ARG A 6 8.639 -1.014 -10.294 1.00 33.51 H new ATOM 0 HH12 ARG A 6 8.735 -0.808 -12.046 1.00 33.51 H new ATOM 0 HH21 ARG A 6 12.008 -2.092 -12.294 1.00 24.20 H new ATOM 0 HH22 ARG A 6 10.633 -1.416 -13.173 1.00 24.20 H new ATOM 101 N SER A 7 10.883 -4.752 -3.626 1.00 64.43 N ATOM 102 CA SER A 7 11.713 -4.613 -2.435 1.00 52.01 C ATOM 103 C SER A 7 11.866 -5.952 -1.720 1.00 13.12 C ATOM 104 O SER A 7 12.670 -6.087 -0.798 1.00 30.14 O ATOM 105 CB SER A 7 11.106 -3.580 -1.484 1.00 2.14 C ATOM 106 OG SER A 7 12.063 -2.601 -1.116 1.00 22.51 O ATOM 0 H SER A 7 9.966 -5.164 -3.455 1.00 64.43 H new ATOM 0 HA SER A 7 12.701 -4.273 -2.747 1.00 52.01 H new ATOM 0 HB2 SER A 7 10.253 -3.098 -1.962 1.00 2.14 H new ATOM 0 HB3 SER A 7 10.730 -4.080 -0.591 1.00 2.14 H new ATOM 0 HG SER A 7 11.650 -1.952 -0.509 1.00 22.51 H new ATOM 112 N ARG A 8 11.088 -6.939 -2.152 1.00 54.32 N ATOM 113 CA ARG A 8 11.135 -8.267 -1.553 1.00 74.12 C ATOM 114 C ARG A 8 12.542 -8.850 -1.634 1.00 23.31 C ATOM 115 O ARG A 8 12.968 -9.595 -0.751 1.00 35.21 O ATOM 116 CB ARG A 8 10.144 -9.200 -2.252 1.00 34.14 C ATOM 117 CG ARG A 8 10.541 -10.666 -2.191 1.00 41.15 C ATOM 118 CD ARG A 8 11.380 -11.066 -3.395 1.00 53.55 C ATOM 119 NE ARG A 8 10.569 -11.662 -4.454 1.00 32.15 N ATOM 120 CZ ARG A 8 10.112 -12.909 -4.415 1.00 15.44 C ATOM 121 NH1 ARG A 8 10.384 -13.686 -3.376 1.00 33.03 N ATOM 122 NH2 ARG A 8 9.380 -13.380 -5.416 1.00 52.33 N ATOM 0 H ARG A 8 10.418 -6.844 -2.915 1.00 54.32 H new ATOM 0 HA ARG A 8 10.858 -8.175 -0.503 1.00 74.12 H new ATOM 0 HB2 ARG A 8 9.161 -9.079 -1.797 1.00 34.14 H new ATOM 0 HB3 ARG A 8 10.051 -8.901 -3.296 1.00 34.14 H new ATOM 0 HG2 ARG A 8 11.103 -10.854 -1.276 1.00 41.15 H new ATOM 0 HG3 ARG A 8 9.645 -11.285 -2.148 1.00 41.15 H new ATOM 0 HD2 ARG A 8 11.897 -10.189 -3.784 1.00 53.55 H new ATOM 0 HD3 ARG A 8 12.147 -11.775 -3.083 1.00 53.55 H new ATOM 0 HE ARG A 8 10.341 -11.090 -5.267 1.00 32.15 H new ATOM 0 HH11 ARG A 8 10.945 -13.327 -2.604 1.00 33.03 H new ATOM 0 HH12 ARG A 8 10.032 -14.643 -3.349 1.00 33.03 H new ATOM 0 HH21 ARG A 8 9.168 -12.785 -6.217 1.00 52.33 H new ATOM 0 HH22 ARG A 8 9.030 -14.337 -5.385 1.00 52.33 H new ATOM 136 N TRP A 9 13.259 -8.507 -2.698 1.00 11.11 N ATOM 137 CA TRP A 9 14.619 -8.997 -2.894 1.00 74.00 C ATOM 138 C TRP A 9 15.592 -8.291 -1.957 1.00 43.32 C ATOM 139 O TRP A 9 16.778 -8.615 -1.920 1.00 23.33 O ATOM 140 CB TRP A 9 15.051 -8.794 -4.347 1.00 2.10 C ATOM 141 CG TRP A 9 13.926 -8.934 -5.327 1.00 71.20 C ATOM 142 CD1 TRP A 9 13.189 -7.925 -5.878 1.00 73.43 C ATOM 143 CD2 TRP A 9 13.409 -10.154 -5.870 1.00 22.24 C ATOM 144 NE1 TRP A 9 12.245 -8.445 -6.731 1.00 53.20 N ATOM 145 CE2 TRP A 9 12.360 -9.810 -6.744 1.00 51.30 C ATOM 146 CE3 TRP A 9 13.732 -11.504 -5.704 1.00 0.42 C ATOM 147 CZ2 TRP A 9 11.633 -10.767 -7.447 1.00 52.52 C ATOM 148 CZ3 TRP A 9 13.009 -12.452 -6.402 1.00 63.12 C ATOM 149 CH2 TRP A 9 11.970 -12.080 -7.266 1.00 22.24 C ATOM 0 H TRP A 9 12.922 -7.892 -3.438 1.00 11.11 H new ATOM 0 HA TRP A 9 14.632 -10.062 -2.664 1.00 74.00 H new ATOM 0 HB2 TRP A 9 15.493 -7.803 -4.452 1.00 2.10 H new ATOM 0 HB3 TRP A 9 15.828 -9.518 -4.592 1.00 2.10 H new ATOM 0 HD1 TRP A 9 13.327 -6.874 -5.674 1.00 73.43 H new ATOM 0 HE1 TRP A 9 11.568 -7.902 -7.268 1.00 53.20 H new ATOM 0 HE3 TRP A 9 14.532 -11.800 -5.042 1.00 0.42 H new ATOM 0 HZ2 TRP A 9 10.831 -10.482 -8.112 1.00 52.52 H new ATOM 0 HZ3 TRP A 9 13.249 -13.498 -6.280 1.00 63.12 H new ATOM 0 HH2 TRP A 9 11.425 -12.845 -7.799 1.00 22.24 H new ATOM 160 N GLY A 10 15.083 -7.323 -1.201 1.00 41.42 N ATOM 161 CA GLY A 10 15.922 -6.586 -0.275 1.00 4.15 C ATOM 162 C GLY A 10 16.214 -7.368 0.991 1.00 43.03 C ATOM 163 O GLY A 10 17.372 -7.517 1.383 1.00 74.50 O ATOM 0 H GLY A 10 14.104 -7.036 -1.214 1.00 41.42 H new ATOM 0 HA2 GLY A 10 16.861 -6.330 -0.765 1.00 4.15 H new ATOM 0 HA3 GLY A 10 15.433 -5.648 -0.014 1.00 4.15 H new ATOM 167 N ARG A 11 15.163 -7.867 1.632 1.00 54.00 N ATOM 168 CA ARG A 11 15.312 -8.635 2.862 1.00 34.20 C ATOM 169 C ARG A 11 15.463 -10.123 2.559 1.00 44.02 C ATOM 170 O ARG A 11 16.048 -10.871 3.343 1.00 14.32 O ATOM 171 CB ARG A 11 14.107 -8.411 3.778 1.00 51.22 C ATOM 172 CG ARG A 11 14.376 -8.757 5.233 1.00 15.33 C ATOM 173 CD ARG A 11 13.101 -9.169 5.952 1.00 34.12 C ATOM 174 NE ARG A 11 12.290 -8.016 6.335 1.00 43.14 N ATOM 175 CZ ARG A 11 11.126 -8.113 6.966 1.00 14.11 C ATOM 176 NH1 ARG A 11 10.638 -9.304 7.285 1.00 52.22 N ATOM 177 NH2 ARG A 11 10.447 -7.017 7.280 1.00 33.05 N ATOM 0 H ARG A 11 14.199 -7.753 1.320 1.00 54.00 H new ATOM 0 HA ARG A 11 16.214 -8.291 3.368 1.00 34.20 H new ATOM 0 HB2 ARG A 11 13.800 -7.367 3.712 1.00 51.22 H new ATOM 0 HB3 ARG A 11 13.272 -9.012 3.419 1.00 51.22 H new ATOM 0 HG2 ARG A 11 15.104 -9.567 5.287 1.00 15.33 H new ATOM 0 HG3 ARG A 11 14.818 -7.897 5.737 1.00 15.33 H new ATOM 0 HD2 ARG A 11 12.517 -9.824 5.306 1.00 34.12 H new ATOM 0 HD3 ARG A 11 13.357 -9.744 6.842 1.00 34.12 H new ATOM 0 HE ARG A 11 12.637 -7.085 6.105 1.00 43.14 H new ATOM 0 HH11 ARG A 11 11.157 -10.149 7.046 1.00 52.22 H new ATOM 0 HH12 ARG A 11 9.743 -9.375 7.770 1.00 52.22 H new ATOM 0 HH21 ARG A 11 10.819 -6.099 7.037 1.00 33.05 H new ATOM 0 HH22 ARG A 11 9.553 -7.092 7.765 1.00 33.05 H new ATOM 191 N PHE A 12 14.933 -10.546 1.416 1.00 51.30 N ATOM 192 CA PHE A 12 15.008 -11.944 1.010 1.00 71.25 C ATOM 193 C PHE A 12 16.439 -12.329 0.648 1.00 63.44 C ATOM 194 O PHE A 12 16.956 -13.348 1.108 1.00 33.35 O ATOM 195 CB PHE A 12 14.082 -12.202 -0.181 1.00 51.41 C ATOM 196 CG PHE A 12 13.885 -13.660 -0.483 1.00 50.31 C ATOM 197 CD1 PHE A 12 13.507 -14.543 0.515 1.00 12.44 C ATOM 198 CD2 PHE A 12 14.079 -14.147 -1.765 1.00 74.45 C ATOM 199 CE1 PHE A 12 13.324 -15.885 0.241 1.00 43.01 C ATOM 200 CE2 PHE A 12 13.897 -15.488 -2.046 1.00 63.50 C ATOM 201 CZ PHE A 12 13.521 -16.359 -1.041 1.00 51.55 C ATOM 0 H PHE A 12 14.447 -9.940 0.755 1.00 51.30 H new ATOM 0 HA PHE A 12 14.687 -12.558 1.851 1.00 71.25 H new ATOM 0 HB2 PHE A 12 13.112 -11.746 0.018 1.00 51.41 H new ATOM 0 HB3 PHE A 12 14.491 -11.709 -1.063 1.00 51.41 H new ATOM 0 HD1 PHE A 12 13.353 -14.178 1.520 1.00 12.44 H new ATOM 0 HD2 PHE A 12 14.376 -13.472 -2.554 1.00 74.45 H new ATOM 0 HE1 PHE A 12 13.027 -16.562 1.028 1.00 43.01 H new ATOM 0 HE2 PHE A 12 14.049 -15.855 -3.050 1.00 63.50 H new ATOM 0 HZ PHE A 12 13.382 -17.408 -1.258 1.00 51.55 H new ATOM 211 N LEU A 13 17.075 -11.508 -0.181 1.00 31.31 N ATOM 212 CA LEU A 13 18.447 -11.762 -0.606 1.00 41.13 C ATOM 213 C LEU A 13 19.356 -11.992 0.597 1.00 63.45 C ATOM 214 O LEU A 13 20.323 -12.752 0.521 1.00 44.41 O ATOM 215 CB LEU A 13 18.969 -10.589 -1.437 1.00 43.44 C ATOM 216 CG LEU A 13 18.602 -10.601 -2.922 1.00 34.15 C ATOM 217 CD1 LEU A 13 19.720 -11.222 -3.743 1.00 44.15 C ATOM 218 CD2 LEU A 13 17.296 -11.352 -3.141 1.00 42.32 C ATOM 0 H LEU A 13 16.662 -10.661 -0.572 1.00 31.31 H new ATOM 0 HA LEU A 13 18.451 -12.664 -1.218 1.00 41.13 H new ATOM 0 HB2 LEU A 13 18.594 -9.664 -0.998 1.00 43.44 H new ATOM 0 HB3 LEU A 13 20.055 -10.565 -1.352 1.00 43.44 H new ATOM 0 HG LEU A 13 18.466 -9.571 -3.252 1.00 34.15 H new ATOM 0 HD11 LEU A 13 19.441 -11.222 -4.797 1.00 44.15 H new ATOM 0 HD12 LEU A 13 20.634 -10.643 -3.610 1.00 44.15 H new ATOM 0 HD13 LEU A 13 19.888 -12.247 -3.412 1.00 44.15 H new ATOM 0 HD21 LEU A 13 17.049 -11.351 -4.203 1.00 42.32 H new ATOM 0 HD22 LEU A 13 17.405 -12.380 -2.795 1.00 42.32 H new ATOM 0 HD23 LEU A 13 16.497 -10.864 -2.583 1.00 42.32 H new ATOM 230 N LEU A 14 19.039 -11.335 1.706 1.00 11.51 N ATOM 231 CA LEU A 14 19.826 -11.469 2.927 1.00 32.30 C ATOM 232 C LEU A 14 19.873 -12.923 3.387 1.00 15.22 C ATOM 233 O LEU A 14 20.834 -13.350 4.026 1.00 74.31 O ATOM 234 CB LEU A 14 19.241 -10.590 4.034 1.00 74.51 C ATOM 235 CG LEU A 14 19.968 -9.272 4.299 1.00 54.43 C ATOM 236 CD1 LEU A 14 19.222 -8.113 3.656 1.00 52.41 C ATOM 237 CD2 LEU A 14 20.127 -9.041 5.794 1.00 21.55 C ATOM 0 H LEU A 14 18.242 -10.703 1.786 1.00 11.51 H new ATOM 0 HA LEU A 14 20.843 -11.142 2.712 1.00 32.30 H new ATOM 0 HB2 LEU A 14 18.204 -10.366 3.783 1.00 74.51 H new ATOM 0 HB3 LEU A 14 19.227 -11.167 4.959 1.00 74.51 H new ATOM 0 HG LEU A 14 20.961 -9.331 3.853 1.00 54.43 H new ATOM 0 HD11 LEU A 14 19.754 -7.183 3.855 1.00 52.41 H new ATOM 0 HD12 LEU A 14 19.160 -8.273 2.580 1.00 52.41 H new ATOM 0 HD13 LEU A 14 18.216 -8.052 4.072 1.00 52.41 H new ATOM 0 HD21 LEU A 14 20.647 -8.098 5.963 1.00 21.55 H new ATOM 0 HD22 LEU A 14 19.144 -9.003 6.263 1.00 21.55 H new ATOM 0 HD23 LEU A 14 20.705 -9.857 6.229 1.00 21.55 H new ATOM 249 N GLN A 15 18.829 -13.677 3.056 1.00 1.32 N ATOM 250 CA GLN A 15 18.753 -15.083 3.435 1.00 54.34 C ATOM 251 C GLN A 15 19.536 -15.953 2.457 1.00 11.13 C ATOM 252 O GLN A 15 19.646 -17.165 2.641 1.00 33.31 O ATOM 253 CB GLN A 15 17.294 -15.540 3.487 1.00 52.11 C ATOM 254 CG GLN A 15 16.762 -16.031 2.150 1.00 31.02 C ATOM 255 CD GLN A 15 16.838 -17.539 2.010 1.00 15.43 C ATOM 256 OE1 GLN A 15 17.648 -18.063 1.246 1.00 41.22 O ATOM 257 NE2 GLN A 15 15.991 -18.245 2.750 1.00 71.30 N ATOM 0 H GLN A 15 18.025 -13.338 2.527 1.00 1.32 H new ATOM 0 HA GLN A 15 19.196 -15.192 4.425 1.00 54.34 H new ATOM 0 HB2 GLN A 15 17.198 -16.339 4.222 1.00 52.11 H new ATOM 0 HB3 GLN A 15 16.675 -14.712 3.833 1.00 52.11 H new ATOM 0 HG2 GLN A 15 15.726 -15.711 2.036 1.00 31.02 H new ATOM 0 HG3 GLN A 15 17.330 -15.566 1.344 1.00 31.02 H new ATOM 0 HE21 GLN A 15 15.336 -17.769 3.370 1.00 71.30 H new ATOM 0 HE22 GLN A 15 15.995 -19.264 2.698 1.00 71.30 H new ATOM 266 N ARG A 16 20.078 -15.326 1.418 1.00 21.33 N ATOM 267 CA ARG A 16 20.850 -16.044 0.411 1.00 71.01 C ATOM 268 C ARG A 16 22.260 -15.473 0.298 1.00 43.24 C ATOM 269 O ARG A 16 23.140 -16.080 -0.311 1.00 21.31 O ATOM 270 CB ARG A 16 20.148 -15.972 -0.947 1.00 24.14 C ATOM 271 CG ARG A 16 18.666 -15.652 -0.850 1.00 34.32 C ATOM 272 CD ARG A 16 18.010 -15.631 -2.221 1.00 75.15 C ATOM 273 NE ARG A 16 17.862 -16.973 -2.779 1.00 24.04 N ATOM 274 CZ ARG A 16 17.675 -17.216 -4.071 1.00 55.30 C ATOM 275 NH1 ARG A 16 17.612 -16.212 -4.935 1.00 72.01 N ATOM 276 NH2 ARG A 16 17.550 -18.465 -4.502 1.00 14.45 N ATOM 0 H ARG A 16 19.997 -14.323 1.252 1.00 21.33 H new ATOM 0 HA ARG A 16 20.923 -17.087 0.720 1.00 71.01 H new ATOM 0 HB2 ARG A 16 20.636 -15.213 -1.559 1.00 24.14 H new ATOM 0 HB3 ARG A 16 20.272 -16.925 -1.462 1.00 24.14 H new ATOM 0 HG2 ARG A 16 18.173 -16.393 -0.221 1.00 34.32 H new ATOM 0 HG3 ARG A 16 18.532 -14.684 -0.367 1.00 34.32 H new ATOM 0 HD2 ARG A 16 17.030 -15.160 -2.147 1.00 75.15 H new ATOM 0 HD3 ARG A 16 18.607 -15.021 -2.899 1.00 75.15 H new ATOM 0 HE ARG A 16 17.905 -17.767 -2.141 1.00 24.04 H new ATOM 0 HH11 ARG A 16 17.707 -15.251 -4.608 1.00 72.01 H new ATOM 0 HH12 ARG A 16 17.468 -16.401 -5.927 1.00 72.01 H new ATOM 0 HH21 ARG A 16 17.598 -19.240 -3.840 1.00 14.45 H new ATOM 0 HH22 ARG A 16 17.406 -18.650 -5.495 1.00 14.45 H new ATOM 290 N GLY A 17 22.467 -14.300 0.888 1.00 4.51 N ATOM 291 CA GLY A 17 23.772 -13.666 0.841 1.00 10.52 C ATOM 292 C GLY A 17 24.283 -13.289 2.217 1.00 2.45 C ATOM 293 O GLY A 17 25.474 -13.033 2.396 1.00 11.42 O ATOM 0 H GLY A 17 21.755 -13.777 1.398 1.00 4.51 H new ATOM 0 HA2 GLY A 17 24.483 -14.341 0.365 1.00 10.52 H new ATOM 0 HA3 GLY A 17 23.716 -12.772 0.220 1.00 10.52 H new ATOM 297 N SER A 18 23.381 -13.253 3.193 1.00 51.52 N ATOM 298 CA SER A 18 23.746 -12.898 4.559 1.00 22.44 C ATOM 299 C SER A 18 23.495 -14.066 5.509 1.00 52.11 C ATOM 300 O SER A 18 23.986 -14.079 6.638 1.00 51.15 O ATOM 301 CB SER A 18 22.955 -11.672 5.020 1.00 63.42 C ATOM 302 OG SER A 18 22.721 -10.782 3.942 1.00 24.23 O ATOM 0 H SER A 18 22.392 -13.465 3.063 1.00 51.52 H new ATOM 0 HA SER A 18 24.810 -12.661 4.574 1.00 22.44 H new ATOM 0 HB2 SER A 18 22.004 -11.989 5.448 1.00 63.42 H new ATOM 0 HB3 SER A 18 23.503 -11.157 5.809 1.00 63.42 H new ATOM 0 HG SER A 18 23.124 -9.911 4.143 1.00 24.23 H new ATOM 308 N TRP A 19 22.727 -15.044 5.043 1.00 53.12 N ATOM 309 CA TRP A 19 22.409 -16.217 5.850 1.00 42.42 C ATOM 310 C TRP A 19 22.455 -17.486 5.007 1.00 70.23 C ATOM 311 O TRP A 19 21.492 -17.820 4.315 1.00 1.02 O ATOM 312 CB TRP A 19 21.028 -16.063 6.488 1.00 33.01 C ATOM 313 CG TRP A 19 20.712 -17.135 7.487 1.00 62.33 C ATOM 314 CD1 TRP A 19 20.282 -18.403 7.219 1.00 34.41 C ATOM 315 CD2 TRP A 19 20.801 -17.032 8.912 1.00 51.11 C ATOM 316 NE1 TRP A 19 20.097 -19.095 8.392 1.00 3.42 N ATOM 317 CE2 TRP A 19 20.410 -18.276 9.445 1.00 51.21 C ATOM 318 CE3 TRP A 19 21.175 -16.011 9.790 1.00 54.35 C ATOM 319 CZ2 TRP A 19 20.381 -18.522 10.815 1.00 64.41 C ATOM 320 CZ3 TRP A 19 21.146 -16.257 11.149 1.00 55.00 C ATOM 321 CH2 TRP A 19 20.752 -17.505 11.651 1.00 1.41 C ATOM 0 H TRP A 19 22.313 -15.048 4.111 1.00 53.12 H new ATOM 0 HA TRP A 19 23.158 -16.300 6.638 1.00 42.42 H new ATOM 0 HB2 TRP A 19 20.968 -15.091 6.978 1.00 33.01 H new ATOM 0 HB3 TRP A 19 20.271 -16.072 5.704 1.00 33.01 H new ATOM 0 HD1 TRP A 19 20.112 -18.803 6.230 1.00 34.41 H new ATOM 0 HE1 TRP A 19 19.778 -20.061 8.467 1.00 3.42 H new ATOM 0 HE3 TRP A 19 21.481 -15.047 9.413 1.00 54.35 H new ATOM 0 HZ2 TRP A 19 20.076 -19.482 11.204 1.00 64.41 H new ATOM 0 HZ3 TRP A 19 21.432 -15.474 11.836 1.00 55.00 H new ATOM 0 HH2 TRP A 19 20.741 -17.667 12.719 1.00 1.41 H new