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 28:sc= 0.0355 USER MOD Single : A 7 SER OG : rot 16:sc= 0.426! USER MOD Single : A 15 GLN : amide:sc= -0.537 K(o=-0.54,f=-1.2) USER MOD Single : A 18 SER OG : rot -140:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 6.332 -4.301 -1.706 1.00 12.54 N ATOM 48 CA SER A 4 6.113 -5.653 -1.207 1.00 73.32 C ATOM 49 C SER A 4 6.585 -6.690 -2.222 1.00 40.54 C ATOM 50 O SER A 4 6.753 -7.865 -1.895 1.00 62.00 O ATOM 51 CB SER A 4 4.631 -5.870 -0.892 1.00 43.32 C ATOM 52 OG SER A 4 4.191 -4.985 0.124 1.00 64.12 O ATOM 0 HA SER A 4 6.693 -5.774 -0.292 1.00 73.32 H new ATOM 0 HB2 SER A 4 4.038 -5.717 -1.794 1.00 43.32 H new ATOM 0 HB3 SER A 4 4.470 -6.901 -0.576 1.00 43.32 H new ATOM 0 HG SER A 4 4.727 -4.165 0.098 1.00 64.12 H new ATOM 58 N LEU A 5 6.797 -6.245 -3.456 1.00 64.42 N ATOM 59 CA LEU A 5 7.251 -7.133 -4.522 1.00 33.05 C ATOM 60 C LEU A 5 8.569 -6.645 -5.113 1.00 1.20 C ATOM 61 O LEU A 5 9.517 -7.416 -5.263 1.00 31.01 O ATOM 62 CB LEU A 5 6.190 -7.227 -5.620 1.00 31.44 C ATOM 63 CG LEU A 5 5.415 -5.943 -5.916 1.00 71.03 C ATOM 64 CD1 LEU A 5 5.363 -5.685 -7.414 1.00 43.31 C ATOM 65 CD2 LEU A 5 4.009 -6.023 -5.338 1.00 45.42 C ATOM 0 H LEU A 5 6.662 -5.276 -3.743 1.00 64.42 H new ATOM 0 HA LEU A 5 7.411 -8.123 -4.094 1.00 33.05 H new ATOM 0 HB2 LEU A 5 6.675 -7.555 -6.539 1.00 31.44 H new ATOM 0 HB3 LEU A 5 5.476 -8.003 -5.342 1.00 31.44 H new ATOM 0 HG LEU A 5 5.934 -5.110 -5.442 1.00 71.03 H new ATOM 0 HD11 LEU A 5 4.807 -4.767 -7.606 1.00 43.31 H new ATOM 0 HD12 LEU A 5 6.377 -5.583 -7.801 1.00 43.31 H new ATOM 0 HD13 LEU A 5 4.867 -6.520 -7.910 1.00 43.31 H new ATOM 0 HD21 LEU A 5 3.472 -5.100 -5.558 1.00 45.42 H new ATOM 0 HD22 LEU A 5 3.480 -6.866 -5.783 1.00 45.42 H new ATOM 0 HD23 LEU A 5 4.067 -6.160 -4.258 1.00 45.42 H new ATOM 77 N ARG A 6 8.623 -5.359 -5.445 1.00 74.12 N ATOM 78 CA ARG A 6 9.825 -4.768 -6.019 1.00 43.31 C ATOM 79 C ARG A 6 10.887 -4.545 -4.946 1.00 70.00 C ATOM 80 O ARG A 6 12.007 -4.129 -5.243 1.00 53.03 O ATOM 81 CB ARG A 6 9.490 -3.441 -6.703 1.00 64.14 C ATOM 82 CG ARG A 6 10.486 -3.043 -7.780 1.00 42.23 C ATOM 83 CD ARG A 6 9.851 -2.127 -8.815 1.00 61.53 C ATOM 84 NE ARG A 6 10.619 -2.089 -10.057 1.00 20.30 N ATOM 85 CZ ARG A 6 10.131 -1.644 -11.209 1.00 61.25 C ATOM 86 NH1 ARG A 6 8.883 -1.201 -11.278 1.00 62.30 N ATOM 87 NH2 ARG A 6 10.892 -1.641 -12.297 1.00 0.15 N ATOM 0 H ARG A 6 7.848 -4.707 -5.326 1.00 74.12 H new ATOM 0 HA ARG A 6 10.222 -5.461 -6.760 1.00 43.31 H new ATOM 0 HB2 ARG A 6 8.497 -3.511 -7.146 1.00 64.14 H new ATOM 0 HB3 ARG A 6 9.448 -2.654 -5.950 1.00 64.14 H new ATOM 0 HG2 ARG A 6 11.338 -2.541 -7.322 1.00 42.23 H new ATOM 0 HG3 ARG A 6 10.870 -3.937 -8.271 1.00 42.23 H new ATOM 0 HD2 ARG A 6 8.837 -2.467 -9.026 1.00 61.53 H new ATOM 0 HD3 ARG A 6 9.771 -1.119 -8.407 1.00 61.53 H new ATOM 0 HE ARG A 6 11.583 -2.423 -10.038 1.00 20.30 H new ATOM 0 HH11 ARG A 6 8.295 -1.201 -10.445 1.00 62.30 H new ATOM 0 HH12 ARG A 6 8.511 -0.860 -12.164 1.00 62.30 H new ATOM 0 HH21 ARG A 6 11.853 -1.981 -12.248 1.00 0.15 H new ATOM 0 HH22 ARG A 6 10.516 -1.299 -13.181 1.00 0.15 H new ATOM 101 N SER A 7 10.527 -4.824 -3.697 1.00 73.55 N ATOM 102 CA SER A 7 11.447 -4.651 -2.579 1.00 54.34 C ATOM 103 C SER A 7 11.575 -5.941 -1.776 1.00 34.14 C ATOM 104 O SER A 7 12.433 -6.058 -0.901 1.00 12.34 O ATOM 105 CB SER A 7 10.970 -3.516 -1.671 1.00 12.30 C ATOM 106 OG SER A 7 11.407 -3.712 -0.337 1.00 42.04 O ATOM 0 H SER A 7 9.605 -5.171 -3.434 1.00 73.55 H new ATOM 0 HA SER A 7 12.427 -4.397 -2.982 1.00 54.34 H new ATOM 0 HB2 SER A 7 11.348 -2.564 -2.045 1.00 12.30 H new ATOM 0 HB3 SER A 7 9.882 -3.459 -1.696 1.00 12.30 H new ATOM 0 HG SER A 7 12.122 -4.382 -0.322 1.00 42.04 H new ATOM 112 N ARG A 8 10.715 -6.908 -2.079 1.00 55.33 N ATOM 113 CA ARG A 8 10.730 -8.190 -1.385 1.00 54.41 C ATOM 114 C ARG A 8 12.094 -8.860 -1.511 1.00 63.34 C ATOM 115 O ARG A 8 12.541 -9.557 -0.600 1.00 41.11 O ATOM 116 CB ARG A 8 9.643 -9.110 -1.945 1.00 44.21 C ATOM 117 CG ARG A 8 9.961 -10.589 -1.796 1.00 3.43 C ATOM 118 CD ARG A 8 10.689 -11.128 -3.017 1.00 60.11 C ATOM 119 NE ARG A 8 9.774 -11.756 -3.966 1.00 70.42 N ATOM 120 CZ ARG A 8 9.222 -12.949 -3.775 1.00 34.21 C ATOM 121 NH1 ARG A 8 9.490 -13.639 -2.675 1.00 12.12 N ATOM 122 NH2 ARG A 8 8.399 -13.454 -4.685 1.00 35.21 N ATOM 0 H ARG A 8 9.999 -6.828 -2.801 1.00 55.33 H new ATOM 0 HA ARG A 8 10.531 -8.006 -0.329 1.00 54.41 H new ATOM 0 HB2 ARG A 8 8.702 -8.897 -1.439 1.00 44.21 H new ATOM 0 HB3 ARG A 8 9.495 -8.883 -3.001 1.00 44.21 H new ATOM 0 HG2 ARG A 8 10.574 -10.743 -0.908 1.00 3.43 H new ATOM 0 HG3 ARG A 8 9.037 -11.148 -1.646 1.00 3.43 H new ATOM 0 HD2 ARG A 8 11.221 -10.315 -3.510 1.00 60.11 H new ATOM 0 HD3 ARG A 8 11.438 -11.854 -2.701 1.00 60.11 H new ATOM 0 HE ARG A 8 9.546 -11.251 -4.822 1.00 70.42 H new ATOM 0 HH11 ARG A 8 10.122 -13.254 -1.973 1.00 12.12 H new ATOM 0 HH12 ARG A 8 9.065 -14.555 -2.531 1.00 12.12 H new ATOM 0 HH21 ARG A 8 8.190 -12.926 -5.532 1.00 35.21 H new ATOM 0 HH22 ARG A 8 7.976 -14.370 -4.537 1.00 35.21 H new ATOM 136 N TRP A 9 12.750 -8.646 -2.646 1.00 42.41 N ATOM 137 CA TRP A 9 14.064 -9.230 -2.892 1.00 12.13 C ATOM 138 C TRP A 9 15.137 -8.522 -2.072 1.00 15.24 C ATOM 139 O TRP A 9 16.295 -8.935 -2.059 1.00 62.00 O ATOM 140 CB TRP A 9 14.409 -9.153 -4.380 1.00 34.31 C ATOM 141 CG TRP A 9 13.213 -9.286 -5.274 1.00 61.22 C ATOM 142 CD1 TRP A 9 12.504 -8.271 -5.851 1.00 22.40 C ATOM 143 CD2 TRP A 9 12.586 -10.504 -5.692 1.00 5.13 C ATOM 144 NE1 TRP A 9 11.474 -8.785 -6.602 1.00 5.11 N ATOM 145 CE2 TRP A 9 11.504 -10.152 -6.521 1.00 52.04 C ATOM 146 CE3 TRP A 9 12.836 -11.857 -5.447 1.00 74.04 C ATOM 147 CZ2 TRP A 9 10.673 -11.105 -7.105 1.00 1.11 C ATOM 148 CZ3 TRP A 9 12.010 -12.802 -6.027 1.00 0.50 C ATOM 149 CH2 TRP A 9 10.940 -12.422 -6.848 1.00 61.35 C ATOM 0 H TRP A 9 12.394 -8.072 -3.411 1.00 42.41 H new ATOM 0 HA TRP A 9 14.031 -10.276 -2.587 1.00 12.13 H new ATOM 0 HB2 TRP A 9 14.902 -8.202 -4.583 1.00 34.31 H new ATOM 0 HB3 TRP A 9 15.124 -9.940 -4.621 1.00 34.31 H new ATOM 0 HD1 TRP A 9 12.721 -7.219 -5.734 1.00 22.40 H new ATOM 0 HE1 TRP A 9 10.797 -8.237 -7.133 1.00 5.11 H new ATOM 0 HE3 TRP A 9 13.659 -12.159 -4.816 1.00 74.04 H new ATOM 0 HZ2 TRP A 9 9.847 -10.815 -7.738 1.00 1.11 H new ATOM 0 HZ3 TRP A 9 12.193 -13.851 -5.844 1.00 0.50 H new ATOM 0 HH2 TRP A 9 10.313 -13.184 -7.287 1.00 61.35 H new ATOM 160 N GLY A 10 14.743 -7.452 -1.387 1.00 35.21 N ATOM 161 CA GLY A 10 15.683 -6.704 -0.573 1.00 62.25 C ATOM 162 C GLY A 10 16.016 -7.411 0.726 1.00 51.33 C ATOM 163 O GLY A 10 17.186 -7.547 1.084 1.00 71.54 O ATOM 0 H GLY A 10 13.789 -7.090 -1.382 1.00 35.21 H new ATOM 0 HA2 GLY A 10 16.600 -6.541 -1.140 1.00 62.25 H new ATOM 0 HA3 GLY A 10 15.266 -5.722 -0.352 1.00 62.25 H new ATOM 167 N ARG A 11 14.985 -7.859 1.434 1.00 20.33 N ATOM 168 CA ARG A 11 15.174 -8.553 2.703 1.00 52.22 C ATOM 169 C ARG A 11 15.201 -10.065 2.497 1.00 11.52 C ATOM 170 O ARG A 11 15.739 -10.804 3.322 1.00 74.25 O ATOM 171 CB ARG A 11 14.060 -8.181 3.683 1.00 53.53 C ATOM 172 CG ARG A 11 14.430 -8.405 5.140 1.00 73.43 C ATOM 173 CD ARG A 11 13.214 -8.784 5.971 1.00 10.42 C ATOM 174 NE ARG A 11 12.678 -10.089 5.595 1.00 22.12 N ATOM 175 CZ ARG A 11 13.252 -11.241 5.923 1.00 22.21 C ATOM 176 NH1 ARG A 11 14.374 -11.249 6.630 1.00 33.32 N ATOM 177 NH2 ARG A 11 12.704 -12.389 5.544 1.00 41.41 N ATOM 0 H ARG A 11 14.011 -7.754 1.151 1.00 20.33 H new ATOM 0 HA ARG A 11 16.133 -8.243 3.119 1.00 52.22 H new ATOM 0 HB2 ARG A 11 13.798 -7.133 3.541 1.00 53.53 H new ATOM 0 HB3 ARG A 11 13.171 -8.767 3.449 1.00 53.53 H new ATOM 0 HG2 ARG A 11 15.180 -9.193 5.209 1.00 73.43 H new ATOM 0 HG3 ARG A 11 14.881 -7.499 5.545 1.00 73.43 H new ATOM 0 HD2 ARG A 11 13.486 -8.794 7.027 1.00 10.42 H new ATOM 0 HD3 ARG A 11 12.441 -8.026 5.848 1.00 10.42 H new ATOM 0 HE ARG A 11 11.816 -10.118 5.051 1.00 22.12 H new ATOM 0 HH11 ARG A 11 14.798 -10.369 6.923 1.00 33.32 H new ATOM 0 HH12 ARG A 11 14.813 -12.135 6.881 1.00 33.32 H new ATOM 0 HH21 ARG A 11 11.841 -12.387 5.000 1.00 41.41 H new ATOM 0 HH22 ARG A 11 13.146 -13.273 5.797 1.00 41.41 H new ATOM 191 N PHE A 12 14.617 -10.517 1.393 1.00 52.35 N ATOM 192 CA PHE A 12 14.572 -11.940 1.079 1.00 24.20 C ATOM 193 C PHE A 12 15.944 -12.443 0.637 1.00 13.22 C ATOM 194 O PHE A 12 16.389 -13.513 1.053 1.00 30.41 O ATOM 195 CB PHE A 12 13.540 -12.211 -0.017 1.00 50.34 C ATOM 196 CG PHE A 12 13.574 -13.619 -0.539 1.00 0.13 C ATOM 197 CD1 PHE A 12 13.294 -14.688 0.297 1.00 12.11 C ATOM 198 CD2 PHE A 12 13.886 -13.874 -1.864 1.00 52.44 C ATOM 199 CE1 PHE A 12 13.325 -15.985 -0.180 1.00 3.30 C ATOM 200 CE2 PHE A 12 13.918 -15.168 -2.347 1.00 64.33 C ATOM 201 CZ PHE A 12 13.637 -16.225 -1.504 1.00 73.10 C ATOM 0 H PHE A 12 14.168 -9.918 0.700 1.00 52.35 H new ATOM 0 HA PHE A 12 14.281 -12.476 1.982 1.00 24.20 H new ATOM 0 HB2 PHE A 12 12.544 -12.001 0.373 1.00 50.34 H new ATOM 0 HB3 PHE A 12 13.711 -11.521 -0.844 1.00 50.34 H new ATOM 0 HD1 PHE A 12 13.049 -14.506 1.333 1.00 12.11 H new ATOM 0 HD2 PHE A 12 14.107 -13.051 -2.528 1.00 52.44 H new ATOM 0 HE1 PHE A 12 13.106 -16.810 0.482 1.00 3.30 H new ATOM 0 HE2 PHE A 12 14.162 -15.353 -3.383 1.00 64.33 H new ATOM 0 HZ PHE A 12 13.661 -17.237 -1.879 1.00 73.10 H new ATOM 211 N LEU A 13 16.608 -11.663 -0.209 1.00 23.44 N ATOM 212 CA LEU A 13 17.929 -12.028 -0.709 1.00 23.35 C ATOM 213 C LEU A 13 18.897 -12.281 0.443 1.00 11.43 C ATOM 214 O LEU A 13 19.885 -13.001 0.292 1.00 13.21 O ATOM 215 CB LEU A 13 18.476 -10.925 -1.616 1.00 54.31 C ATOM 216 CG LEU A 13 18.031 -10.977 -3.078 1.00 51.41 C ATOM 217 CD1 LEU A 13 19.070 -11.692 -3.927 1.00 44.32 C ATOM 218 CD2 LEU A 13 16.677 -11.661 -3.200 1.00 24.30 C ATOM 0 H LEU A 13 16.254 -10.774 -0.563 1.00 23.44 H new ATOM 0 HA LEU A 13 17.830 -12.948 -1.285 1.00 23.35 H new ATOM 0 HB2 LEU A 13 18.181 -9.961 -1.201 1.00 54.31 H new ATOM 0 HB3 LEU A 13 19.565 -10.965 -1.587 1.00 54.31 H new ATOM 0 HG LEU A 13 17.933 -9.955 -3.444 1.00 51.41 H new ATOM 0 HD11 LEU A 13 18.736 -11.719 -4.964 1.00 44.32 H new ATOM 0 HD12 LEU A 13 20.019 -11.160 -3.865 1.00 44.32 H new ATOM 0 HD13 LEU A 13 19.201 -12.710 -3.561 1.00 44.32 H new ATOM 0 HD21 LEU A 13 16.376 -11.689 -4.247 1.00 24.30 H new ATOM 0 HD22 LEU A 13 16.747 -12.679 -2.816 1.00 24.30 H new ATOM 0 HD23 LEU A 13 15.936 -11.106 -2.625 1.00 24.30 H new ATOM 230 N LEU A 14 18.606 -11.685 1.595 1.00 72.34 N ATOM 231 CA LEU A 14 19.449 -11.847 2.774 1.00 32.12 C ATOM 232 C LEU A 14 19.383 -13.278 3.299 1.00 55.13 C ATOM 233 O LEU A 14 20.293 -13.739 3.987 1.00 52.13 O ATOM 234 CB LEU A 14 19.020 -10.870 3.870 1.00 53.21 C ATOM 235 CG LEU A 14 19.604 -9.460 3.778 1.00 55.53 C ATOM 236 CD1 LEU A 14 21.083 -9.470 4.131 1.00 53.00 C ATOM 237 CD2 LEU A 14 19.390 -8.884 2.385 1.00 10.02 C ATOM 0 H LEU A 14 17.793 -11.086 1.737 1.00 72.34 H new ATOM 0 HA LEU A 14 20.478 -11.632 2.486 1.00 32.12 H new ATOM 0 HB2 LEU A 14 17.933 -10.793 3.855 1.00 53.21 H new ATOM 0 HB3 LEU A 14 19.296 -11.294 4.835 1.00 53.21 H new ATOM 0 HG LEU A 14 19.085 -8.825 4.496 1.00 55.53 H new ATOM 0 HD11 LEU A 14 21.481 -8.458 4.060 1.00 53.00 H new ATOM 0 HD12 LEU A 14 21.212 -9.840 5.148 1.00 53.00 H new ATOM 0 HD13 LEU A 14 21.618 -10.120 3.438 1.00 53.00 H new ATOM 0 HD21 LEU A 14 19.812 -7.880 2.338 1.00 10.02 H new ATOM 0 HD22 LEU A 14 19.882 -9.520 1.649 1.00 10.02 H new ATOM 0 HD23 LEU A 14 18.322 -8.839 2.170 1.00 10.02 H new ATOM 249 N GLN A 15 18.301 -13.975 2.967 1.00 54.11 N ATOM 250 CA GLN A 15 18.117 -15.354 3.404 1.00 41.13 C ATOM 251 C GLN A 15 18.848 -16.320 2.478 1.00 65.14 C ATOM 252 O GLN A 15 18.948 -17.513 2.763 1.00 23.43 O ATOM 253 CB GLN A 15 16.628 -15.702 3.451 1.00 65.40 C ATOM 254 CG GLN A 15 16.071 -16.173 2.117 1.00 0.23 C ATOM 255 CD GLN A 15 16.050 -17.684 1.994 1.00 50.42 C ATOM 256 OE1 GLN A 15 15.750 -18.392 2.955 1.00 61.40 O ATOM 257 NE2 GLN A 15 16.369 -18.185 0.806 1.00 20.35 N ATOM 0 H GLN A 15 17.539 -13.608 2.397 1.00 54.11 H new ATOM 0 HA GLN A 15 18.537 -15.451 4.405 1.00 41.13 H new ATOM 0 HB2 GLN A 15 16.469 -16.481 4.197 1.00 65.40 H new ATOM 0 HB3 GLN A 15 16.069 -14.826 3.780 1.00 65.40 H new ATOM 0 HG2 GLN A 15 15.059 -15.788 1.994 1.00 0.23 H new ATOM 0 HG3 GLN A 15 16.671 -15.755 1.309 1.00 0.23 H new ATOM 0 HE21 GLN A 15 16.611 -17.560 0.037 1.00 20.35 H new ATOM 0 HE22 GLN A 15 16.372 -19.195 0.662 1.00 20.35 H new ATOM 266 N ARG A 16 19.358 -15.797 1.367 1.00 13.42 N ATOM 267 CA ARG A 16 20.078 -16.613 0.398 1.00 25.33 C ATOM 268 C ARG A 16 21.518 -16.132 0.246 1.00 64.13 C ATOM 269 O ARG A 16 22.375 -16.855 -0.262 1.00 53.44 O ATOM 270 CB ARG A 16 19.371 -16.577 -0.958 1.00 21.33 C ATOM 271 CG ARG A 16 19.535 -15.259 -1.695 1.00 44.45 C ATOM 272 CD ARG A 16 19.000 -15.345 -3.116 1.00 53.50 C ATOM 273 NE ARG A 16 19.816 -16.216 -3.957 1.00 52.01 N ATOM 274 CZ ARG A 16 20.998 -15.864 -4.451 1.00 74.00 C ATOM 275 NH1 ARG A 16 21.499 -14.665 -4.189 1.00 51.20 N ATOM 276 NH2 ARG A 16 21.681 -16.713 -5.208 1.00 51.34 N ATOM 0 H ARG A 16 19.285 -14.811 1.116 1.00 13.42 H new ATOM 0 HA ARG A 16 20.092 -17.639 0.765 1.00 25.33 H new ATOM 0 HB2 ARG A 16 19.758 -17.383 -1.582 1.00 21.33 H new ATOM 0 HB3 ARG A 16 18.309 -16.771 -0.810 1.00 21.33 H new ATOM 0 HG2 ARG A 16 19.010 -14.471 -1.155 1.00 44.45 H new ATOM 0 HG3 ARG A 16 20.589 -14.982 -1.718 1.00 44.45 H new ATOM 0 HD2 ARG A 16 17.976 -15.717 -3.096 1.00 53.50 H new ATOM 0 HD3 ARG A 16 18.968 -14.347 -3.552 1.00 53.50 H new ATOM 0 HE ARG A 16 19.459 -17.146 -4.177 1.00 52.01 H new ATOM 0 HH11 ARG A 16 20.977 -14.010 -3.607 1.00 51.20 H new ATOM 0 HH12 ARG A 16 22.407 -14.397 -4.570 1.00 51.20 H new ATOM 0 HH21 ARG A 16 21.299 -17.637 -5.411 1.00 51.34 H new ATOM 0 HH22 ARG A 16 22.588 -16.442 -5.587 1.00 51.34 H new ATOM 290 N GLY A 17 21.777 -14.906 0.689 1.00 4.44 N ATOM 291 CA GLY A 17 23.114 -14.349 0.593 1.00 40.44 C ATOM 292 C GLY A 17 23.688 -13.980 1.946 1.00 12.43 C ATOM 293 O GLY A 17 24.897 -13.801 2.087 1.00 4.44 O ATOM 0 H GLY A 17 21.085 -14.288 1.113 1.00 4.44 H new ATOM 0 HA2 GLY A 17 23.771 -15.071 0.108 1.00 40.44 H new ATOM 0 HA3 GLY A 17 23.090 -13.463 -0.042 1.00 40.44 H new ATOM 297 N SER A 18 22.818 -13.864 2.944 1.00 13.24 N ATOM 298 CA SER A 18 23.244 -13.508 4.293 1.00 61.03 C ATOM 299 C SER A 18 22.931 -14.632 5.276 1.00 41.11 C ATOM 300 O SER A 18 23.439 -14.650 6.397 1.00 1.20 O ATOM 301 CB SER A 18 22.559 -12.216 4.743 1.00 64.03 C ATOM 302 OG SER A 18 23.478 -11.137 4.777 1.00 74.34 O ATOM 0 H SER A 18 21.814 -14.011 2.844 1.00 13.24 H new ATOM 0 HA SER A 18 24.323 -13.352 4.277 1.00 61.03 H new ATOM 0 HB2 SER A 18 21.740 -11.979 4.064 1.00 64.03 H new ATOM 0 HB3 SER A 18 22.122 -12.357 5.732 1.00 64.03 H new ATOM 0 HG SER A 18 23.302 -10.582 5.566 1.00 74.34 H new ATOM 308 N TRP A 19 22.092 -15.567 4.847 1.00 72.41 N ATOM 309 CA TRP A 19 21.710 -16.696 5.689 1.00 41.32 C ATOM 310 C TRP A 19 22.130 -18.016 5.053 1.00 63.12 C ATOM 311 O TRP A 19 21.359 -18.638 4.321 1.00 23.22 O ATOM 312 CB TRP A 19 20.200 -16.690 5.931 1.00 11.20 C ATOM 313 CG TRP A 19 19.754 -17.720 6.924 1.00 14.21 C ATOM 314 CD1 TRP A 19 19.495 -19.038 6.678 1.00 64.13 C ATOM 315 CD2 TRP A 19 19.511 -17.516 8.320 1.00 3.33 C ATOM 316 NE1 TRP A 19 19.107 -19.666 7.837 1.00 42.32 N ATOM 317 CE2 TRP A 19 19.110 -18.754 8.859 1.00 53.21 C ATOM 318 CE3 TRP A 19 19.596 -16.408 9.168 1.00 25.34 C ATOM 319 CZ2 TRP A 19 18.794 -18.912 10.206 1.00 74.04 C ATOM 320 CZ3 TRP A 19 19.282 -16.567 10.505 1.00 42.14 C ATOM 321 CH2 TRP A 19 18.886 -17.811 11.013 1.00 74.00 C ATOM 0 H TRP A 19 21.663 -15.567 3.922 1.00 72.41 H new ATOM 0 HA TRP A 19 22.224 -16.595 6.645 1.00 41.32 H new ATOM 0 HB2 TRP A 19 19.899 -15.703 6.282 1.00 11.20 H new ATOM 0 HB3 TRP A 19 19.687 -16.862 4.985 1.00 11.20 H new ATOM 0 HD1 TRP A 19 19.582 -19.517 5.714 1.00 64.13 H new ATOM 0 HE1 TRP A 19 18.857 -20.651 7.922 1.00 42.32 H new ATOM 0 HE3 TRP A 19 19.901 -15.445 8.786 1.00 25.34 H new ATOM 0 HZ2 TRP A 19 18.487 -19.870 10.600 1.00 74.04 H new ATOM 0 HZ3 TRP A 19 19.343 -15.718 11.169 1.00 42.14 H new ATOM 0 HH2 TRP A 19 18.649 -17.903 12.063 1.00 74.00 H new