USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 126 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 GLU CD :(NH2R) USER MOD Set 1.1: A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 THR OG1 : rot 176:sc= -0.137 USER MOD Single : A 1 SER OG : rot -107:sc= 0.575 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 51:sc= -0.0683 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.00065) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.795 0.174 -0.648 1.00 31.21 N ATOM 2 CA SER A 1 2.425 -0.018 -1.956 1.00 13.11 C ATOM 3 C SER A 1 3.155 -1.344 -2.030 1.00 35.10 C ATOM 4 O SER A 1 2.661 -2.246 -2.689 1.00 3.35 O ATOM 5 CB SER A 1 3.397 1.150 -2.271 1.00 32.41 C ATOM 6 OG SER A 1 4.387 1.286 -1.240 1.00 1.21 O ATOM 0 H3 SER A 1 1.304 1.091 -0.630 1.00 31.21 H new ATOM 0 HA SER A 1 1.633 -0.028 -2.705 1.00 13.11 H new ATOM 0 HB2 SER A 1 3.886 0.973 -3.229 1.00 32.41 H new ATOM 0 HB3 SER A 1 2.836 2.080 -2.367 1.00 32.41 H new ATOM 0 HG SER A 1 4.194 2.083 -0.704 1.00 1.21 H new ATOM 12 N ILE A 2 4.324 -1.477 -1.359 1.00 31.30 N ATOM 13 CA ILE A 2 5.074 -2.733 -1.364 1.00 10.33 C ATOM 14 C ILE A 2 5.471 -3.101 0.048 1.00 25.02 C ATOM 15 O ILE A 2 6.503 -3.727 0.233 1.00 3.15 O ATOM 16 CB ILE A 2 6.273 -2.655 -2.360 1.00 21.23 C ATOM 17 CG1 ILE A 2 7.156 -1.379 -2.190 1.00 52.55 C ATOM 18 CG2 ILE A 2 5.747 -2.714 -3.823 1.00 10.21 C ATOM 19 CD1 ILE A 2 7.803 -1.215 -0.790 1.00 34.34 C ATOM 0 H ILE A 2 4.756 -0.730 -0.815 1.00 31.30 H new ATOM 0 HA ILE A 2 4.443 -3.543 -1.728 1.00 10.33 H new ATOM 0 HB ILE A 2 6.908 -3.512 -2.133 1.00 21.23 H new ATOM 0 HG12 ILE A 2 7.947 -1.400 -2.940 1.00 52.55 H new ATOM 0 HG13 ILE A 2 6.544 -0.501 -2.397 1.00 52.55 H new ATOM 0 HG21 ILE A 2 6.588 -2.659 -4.514 1.00 10.21 H new ATOM 0 HG22 ILE A 2 5.209 -3.649 -3.979 1.00 10.21 H new ATOM 0 HG23 ILE A 2 5.075 -1.875 -4.002 1.00 10.21 H new ATOM 0 HD11 ILE A 2 8.397 -0.301 -0.768 1.00 34.34 H new ATOM 0 HD12 ILE A 2 7.021 -1.158 -0.032 1.00 34.34 H new ATOM 0 HD13 ILE A 2 8.446 -2.070 -0.584 1.00 34.34 H new ATOM 31 N GLY A 3 4.653 -2.721 1.058 1.00 31.21 N ATOM 32 CA GLY A 3 4.989 -3.002 2.449 1.00 21.01 C ATOM 33 C GLY A 3 4.008 -4.004 3.000 1.00 51.14 C ATOM 34 O GLY A 3 2.980 -4.205 2.374 1.00 11.14 O ATOM 0 H GLY A 3 3.771 -2.227 0.926 1.00 31.21 H new ATOM 0 HA2 GLY A 3 6.004 -3.392 2.519 1.00 21.01 H new ATOM 0 HA3 GLY A 3 4.959 -2.084 3.036 1.00 21.01 H new ATOM 38 N ASP A 4 4.324 -4.611 4.171 1.00 61.23 N ATOM 39 CA ASP A 4 3.431 -5.568 4.813 1.00 75.12 C ATOM 40 C ASP A 4 3.100 -5.132 6.237 1.00 51.12 C ATOM 41 O ASP A 4 2.597 -5.920 7.037 1.00 31.41 O ATOM 42 CB ASP A 4 4.064 -6.960 4.827 1.00 61.13 C ATOM 43 CG ASP A 4 3.200 -7.997 4.136 1.00 53.50 C ATOM 44 OD1 ASP A 4 2.236 -8.481 4.766 1.00 54.53 O ATOM 45 OD2 ASP A 4 3.487 -8.323 2.966 1.00 74.05 O ATOM 0 H ASP A 4 5.193 -4.445 4.678 1.00 61.23 H new ATOM 0 HA ASP A 4 2.505 -5.605 4.239 1.00 75.12 H new ATOM 0 HB2 ASP A 4 5.037 -6.918 4.338 1.00 61.13 H new ATOM 0 HB3 ASP A 4 4.239 -7.266 5.858 1.00 61.13 H new ATOM 50 N SER A 5 3.387 -3.872 6.546 1.00 42.50 N ATOM 51 CA SER A 5 3.125 -3.332 7.875 1.00 40.30 C ATOM 52 C SER A 5 1.641 -3.424 8.216 1.00 53.44 C ATOM 53 O SER A 5 0.859 -4.024 7.479 1.00 23.12 O ATOM 54 CB SER A 5 3.590 -1.876 7.958 1.00 32.53 C ATOM 55 OG SER A 5 4.447 -1.678 9.069 1.00 44.22 O ATOM 0 H SER A 5 3.801 -3.206 5.894 1.00 42.50 H new ATOM 0 HA SER A 5 3.684 -3.926 8.598 1.00 40.30 H new ATOM 0 HB2 SER A 5 4.111 -1.604 7.040 1.00 32.53 H new ATOM 0 HB3 SER A 5 2.725 -1.218 8.040 1.00 32.53 H new ATOM 0 HG SER A 5 4.732 -0.741 9.099 1.00 44.22 H new ATOM 61 N GLY A 6 1.259 -2.823 9.339 1.00 42.22 N ATOM 62 CA GLY A 6 -0.130 -2.848 9.759 1.00 63.12 C ATOM 63 C GLY A 6 -0.871 -1.580 9.385 1.00 14.03 C ATOM 64 O GLY A 6 -2.021 -1.385 9.782 1.00 51.41 O ATOM 0 H GLY A 6 1.887 -2.319 9.965 1.00 42.22 H new ATOM 0 HA2 GLY A 6 -0.629 -3.704 9.304 1.00 63.12 H new ATOM 0 HA3 GLY A 6 -0.177 -2.988 10.839 1.00 63.12 H new ATOM 68 N LEU A 7 -0.287 -0.650 8.591 1.00 53.32 N ATOM 69 CA LEU A 7 -0.944 0.607 8.217 1.00 50.13 C ATOM 70 C LEU A 7 -1.309 0.470 6.758 1.00 25.21 C ATOM 71 O LEU A 7 -0.430 0.659 5.931 1.00 42.32 O ATOM 72 CB LEU A 7 0.039 1.802 8.406 1.00 43.22 C ATOM 73 CG LEU A 7 0.143 2.268 9.890 1.00 73.55 C ATOM 74 CD1 LEU A 7 1.511 2.955 10.160 1.00 22.30 C ATOM 75 CD2 LEU A 7 -1.008 3.252 10.253 1.00 71.45 C ATOM 0 H LEU A 7 0.648 -0.758 8.198 1.00 53.32 H new ATOM 0 HA LEU A 7 -1.821 0.797 8.835 1.00 50.13 H new ATOM 0 HB2 LEU A 7 1.028 1.513 8.050 1.00 43.22 H new ATOM 0 HB3 LEU A 7 -0.290 2.638 7.789 1.00 43.22 H new ATOM 0 HG LEU A 7 0.058 1.379 10.515 1.00 73.55 H new ATOM 0 HD11 LEU A 7 1.560 3.271 11.202 1.00 22.30 H new ATOM 0 HD12 LEU A 7 2.318 2.251 9.956 1.00 22.30 H new ATOM 0 HD13 LEU A 7 1.616 3.825 9.511 1.00 22.30 H new ATOM 0 HD21 LEU A 7 -0.909 3.560 11.294 1.00 71.45 H new ATOM 0 HD22 LEU A 7 -0.953 4.129 9.609 1.00 71.45 H new ATOM 0 HD23 LEU A 7 -1.969 2.757 10.111 1.00 71.45 H new ATOM 87 N ARG A 8 -2.575 0.135 6.409 1.00 32.41 N ATOM 88 CA ARG A 8 -2.905 -0.030 4.997 1.00 23.24 C ATOM 89 C ARG A 8 -2.528 1.225 4.247 1.00 61.30 C ATOM 90 O ARG A 8 -2.599 2.294 4.834 1.00 61.15 O ATOM 91 CB ARG A 8 -4.391 -0.382 4.710 1.00 33.12 C ATOM 92 CG ARG A 8 -4.722 -1.861 5.051 1.00 45.32 C ATOM 93 CD ARG A 8 -6.231 -2.195 4.872 1.00 33.42 C ATOM 94 NE ARG A 8 -6.943 -2.110 6.151 1.00 4.34 N ATOM 95 CZ ARG A 8 -6.857 -3.022 7.100 1.00 25.42 C ATOM 96 NH1 ARG A 8 -6.094 -4.088 7.006 1.00 72.11 N ATOM 97 NH2 ARG A 8 -7.564 -2.861 8.197 1.00 22.13 N ATOM 0 H ARG A 8 -3.344 -0.018 7.062 1.00 32.41 H new ATOM 0 HA ARG A 8 -2.329 -0.890 4.654 1.00 23.24 H new ATOM 0 HB2 ARG A 8 -5.037 0.276 5.291 1.00 33.12 H new ATOM 0 HB3 ARG A 8 -4.610 -0.196 3.659 1.00 33.12 H new ATOM 0 HG2 ARG A 8 -4.131 -2.518 4.413 1.00 45.32 H new ATOM 0 HG3 ARG A 8 -4.428 -2.067 6.080 1.00 45.32 H new ATOM 0 HD2 ARG A 8 -6.678 -1.505 4.156 1.00 33.42 H new ATOM 0 HD3 ARG A 8 -6.339 -3.197 4.458 1.00 33.42 H new ATOM 0 HE ARG A 8 -7.539 -1.299 6.316 1.00 4.34 H new ATOM 0 HH11 ARG A 8 -5.531 -4.240 6.169 1.00 72.11 H new ATOM 0 HH12 ARG A 8 -6.064 -4.763 7.770 1.00 72.11 H new ATOM 0 HH21 ARG A 8 -8.164 -2.043 8.301 1.00 22.13 H new ATOM 0 HH22 ARG A 8 -7.512 -3.554 8.943 1.00 22.13 H new ATOM 111 N GLU A 9 -2.122 1.127 2.959 1.00 40.11 N ATOM 112 CA GLU A 9 -1.750 2.336 2.232 1.00 74.14 C ATOM 113 C GLU A 9 -3.009 3.136 2.008 1.00 33.12 C ATOM 114 O GLU A 9 -3.005 4.335 2.235 1.00 21.22 O ATOM 115 CB GLU A 9 -1.100 2.109 0.837 1.00 44.25 C ATOM 116 CG GLU A 9 0.224 1.300 0.885 1.00 1.11 C ATOM 117 CD GLU A 9 0.835 1.115 -0.486 1.00 25.45 C ATOM 118 OE1 GLU A 9 0.446 1.818 -1.406 1.00 21.10 O ATOM 0 H GLU A 9 -2.049 0.257 2.431 1.00 40.11 H new ATOM 0 HA GLU A 9 -0.998 2.833 2.844 1.00 74.14 H new ATOM 0 HB2 GLU A 9 -1.811 1.587 0.196 1.00 44.25 H new ATOM 0 HB3 GLU A 9 -0.906 3.077 0.375 1.00 44.25 H new ATOM 0 HG2 GLU A 9 0.937 1.812 1.532 1.00 1.11 H new ATOM 0 HG3 GLU A 9 0.034 0.323 1.330 1.00 1.11 H new ATOM 125 N SER A 10 -4.083 2.452 1.548 1.00 45.41 N ATOM 126 CA SER A 10 -5.322 3.124 1.179 1.00 51.44 C ATOM 127 C SER A 10 -6.487 2.489 1.901 1.00 35.35 C ATOM 128 O SER A 10 -6.303 1.459 2.530 1.00 40.42 O ATOM 129 CB SER A 10 -5.478 2.929 -0.352 1.00 4.44 C ATOM 130 OG SER A 10 -5.306 1.543 -0.687 1.00 61.35 O ATOM 0 H SER A 10 -4.103 1.439 1.429 1.00 45.41 H new ATOM 0 HA SER A 10 -5.300 4.180 1.447 1.00 51.44 H new ATOM 0 HB2 SER A 10 -6.462 3.270 -0.673 1.00 4.44 H new ATOM 0 HB3 SER A 10 -4.742 3.534 -0.882 1.00 4.44 H new ATOM 0 HG SER A 10 -5.407 1.425 -1.655 1.00 61.35 H new ATOM 136 N MET A 11 -7.693 3.095 1.814 1.00 70.34 N ATOM 137 CA MET A 11 -8.864 2.519 2.468 1.00 71.43 C ATOM 138 C MET A 11 -9.351 1.284 1.739 1.00 74.32 C ATOM 139 O MET A 11 -9.853 0.395 2.409 1.00 3.45 O ATOM 140 CB MET A 11 -10.044 3.524 2.652 1.00 31.52 C ATOM 141 CG MET A 11 -10.614 4.146 1.343 1.00 61.32 C ATOM 142 SD MET A 11 -9.731 5.677 0.877 1.00 1.42 S ATOM 143 CE MET A 11 -9.966 5.685 -0.926 1.00 23.22 C ATOM 0 H MET A 11 -7.868 3.963 1.307 1.00 70.34 H new ATOM 0 HA MET A 11 -8.525 2.244 3.467 1.00 71.43 H new ATOM 0 HB2 MET A 11 -10.854 3.013 3.172 1.00 31.52 H new ATOM 0 HB3 MET A 11 -9.709 4.333 3.301 1.00 31.52 H new ATOM 0 HG2 MET A 11 -10.537 3.421 0.533 1.00 61.32 H new ATOM 0 HG3 MET A 11 -11.674 4.364 1.476 1.00 61.32 H new ATOM 0 HE1 MET A 11 -9.481 6.563 -1.352 1.00 23.22 H new ATOM 0 HE2 MET A 11 -9.527 4.784 -1.354 1.00 23.22 H new ATOM 0 HE3 MET A 11 -11.032 5.713 -1.154 1.00 23.22 H new ATOM 153 N SER A 12 -9.243 1.197 0.390 1.00 41.20 N ATOM 154 CA SER A 12 -9.866 0.086 -0.333 1.00 53.23 C ATOM 155 C SER A 12 -8.915 -1.083 -0.479 1.00 52.33 C ATOM 156 O SER A 12 -9.218 -2.153 0.028 1.00 24.35 O ATOM 157 CB SER A 12 -10.400 0.565 -1.713 1.00 24.11 C ATOM 158 OG SER A 12 -11.045 -0.501 -2.431 1.00 55.01 O ATOM 0 H SER A 12 -8.744 1.867 -0.195 1.00 41.20 H new ATOM 0 HA SER A 12 -10.715 -0.266 0.253 1.00 53.23 H new ATOM 0 HB2 SER A 12 -11.104 1.384 -1.567 1.00 24.11 H new ATOM 0 HB3 SER A 12 -9.574 0.957 -2.307 1.00 24.11 H new ATOM 0 HG SER A 12 -11.370 -0.165 -3.292 1.00 55.01 H new ATOM 164 N SER A 13 -7.764 -0.917 -1.171 1.00 51.14 N ATOM 165 CA SER A 13 -6.858 -2.046 -1.391 1.00 53.21 C ATOM 166 C SER A 13 -6.322 -2.628 -0.099 1.00 41.45 C ATOM 167 O SER A 13 -6.575 -2.076 0.960 1.00 23.53 O ATOM 168 CB SER A 13 -5.669 -1.660 -2.311 1.00 21.15 C ATOM 169 OG SER A 13 -4.890 -2.830 -2.613 1.00 43.31 O ATOM 0 H SER A 13 -7.454 -0.033 -1.574 1.00 51.14 H new ATOM 0 HA SER A 13 -7.460 -2.809 -1.884 1.00 53.21 H new ATOM 0 HB2 SER A 13 -6.040 -1.211 -3.232 1.00 21.15 H new ATOM 0 HB3 SER A 13 -5.045 -0.913 -1.821 1.00 21.15 H new ATOM 0 HG SER A 13 -5.481 -3.542 -2.936 1.00 43.31 H new ATOM 175 N GLN A 14 -5.580 -3.759 -0.200 1.00 10.01 N ATOM 176 CA GLN A 14 -5.089 -4.479 0.975 1.00 33.24 C ATOM 177 C GLN A 14 -3.576 -4.522 0.911 1.00 41.12 C ATOM 178 O GLN A 14 -3.005 -5.601 0.910 1.00 72.24 O ATOM 179 CB GLN A 14 -5.695 -5.911 0.950 1.00 42.14 C ATOM 180 CG GLN A 14 -7.246 -5.903 1.044 1.00 3.22 C ATOM 181 CD GLN A 14 -7.836 -7.190 0.509 1.00 3.43 C ATOM 182 OE1 GLN A 14 -8.644 -7.134 -0.406 1.00 21.45 O ATOM 183 NE2 GLN A 14 -7.456 -8.370 1.047 1.00 41.23 N ATOM 0 H GLN A 14 -5.315 -4.183 -1.089 1.00 10.01 H new ATOM 0 HA GLN A 14 -5.383 -3.987 1.902 1.00 33.24 H new ATOM 0 HB2 GLN A 14 -5.393 -6.414 0.031 1.00 42.14 H new ATOM 0 HB3 GLN A 14 -5.287 -6.489 1.779 1.00 42.14 H new ATOM 0 HG2 GLN A 14 -7.549 -5.766 2.082 1.00 3.22 H new ATOM 0 HG3 GLN A 14 -7.642 -5.057 0.482 1.00 3.22 H new ATOM 0 HE21 GLN A 14 -6.780 -8.388 1.810 1.00 41.23 H new ATOM 0 HE22 GLN A 14 -7.846 -9.242 0.690 1.00 41.23 H new ATOM 192 N THR A 15 -2.917 -3.341 0.862 1.00 40.23 N ATOM 193 CA THR A 15 -1.453 -3.283 0.830 1.00 42.53 C ATOM 194 C THR A 15 -1.000 -2.301 1.883 1.00 14.14 C ATOM 195 O THR A 15 -1.871 -1.643 2.425 1.00 2.20 O ATOM 196 CB THR A 15 -0.919 -2.916 -0.579 1.00 43.30 C ATOM 197 OG1 THR A 15 0.515 -2.826 -0.491 1.00 62.22 O ATOM 198 CG2 THR A 15 -1.512 -1.585 -1.108 1.00 12.31 C ATOM 0 H THR A 15 -3.377 -2.431 0.844 1.00 40.23 H new ATOM 0 HA THR A 15 -1.041 -4.268 1.050 1.00 42.53 H new ATOM 0 HB THR A 15 -1.222 -3.687 -1.287 1.00 43.30 H new ATOM 0 HG1 THR A 15 0.888 -2.663 -1.382 1.00 62.22 H new ATOM 0 HG21 THR A 15 -1.106 -1.374 -2.097 1.00 12.31 H new ATOM 0 HG22 THR A 15 -2.597 -1.670 -1.171 1.00 12.31 H new ATOM 0 HG23 THR A 15 -1.250 -0.774 -0.428 1.00 12.31 H new ATOM 206 N TYR A 16 0.316 -2.195 2.194 1.00 72.04 N ATOM 207 CA TYR A 16 0.760 -1.375 3.325 1.00 30.15 C ATOM 208 C TYR A 16 2.004 -0.596 2.950 1.00 53.42 C ATOM 209 O TYR A 16 2.659 -0.987 1.997 1.00 73.44 O ATOM 210 CB TYR A 16 1.037 -2.293 4.543 1.00 33.43 C ATOM 211 CG TYR A 16 -0.143 -3.237 4.828 1.00 14.54 C ATOM 212 CD1 TYR A 16 -0.337 -4.387 4.052 1.00 12.31 C ATOM 213 CD2 TYR A 16 -1.034 -2.980 5.874 1.00 21.01 C ATOM 214 CE1 TYR A 16 -1.413 -5.241 4.302 1.00 15.13 C ATOM 215 CE2 TYR A 16 -2.077 -3.861 6.166 1.00 54.41 C ATOM 216 CZ TYR A 16 -2.274 -4.998 5.375 1.00 44.31 C ATOM 217 OH TYR A 16 -3.312 -5.894 5.640 1.00 53.42 O ATOM 0 H TYR A 16 1.067 -2.660 1.684 1.00 72.04 H new ATOM 0 HA TYR A 16 -0.021 -0.661 3.586 1.00 30.15 H new ATOM 0 HB2 TYR A 16 1.936 -2.881 4.358 1.00 33.43 H new ATOM 0 HB3 TYR A 16 1.233 -1.680 5.423 1.00 33.43 H new ATOM 0 HD1 TYR A 16 0.352 -4.615 3.253 1.00 12.31 H new ATOM 0 HD2 TYR A 16 -0.914 -2.085 6.466 1.00 21.01 H new ATOM 0 HE1 TYR A 16 -1.581 -6.095 3.662 1.00 15.13 H new ATOM 0 HE2 TYR A 16 -2.732 -3.665 7.002 1.00 54.41 H new ATOM 0 HH TYR A 16 -3.820 -5.585 6.419 1.00 53.42 H new ATOM 227 N TRP A 17 2.346 0.501 3.671 1.00 44.43 N ATOM 228 CA TRP A 17 3.579 1.238 3.373 1.00 40.33 C ATOM 229 C TRP A 17 4.730 0.496 4.020 1.00 45.24 C ATOM 230 O TRP A 17 4.463 -0.140 5.026 1.00 61.40 O ATOM 231 CB TRP A 17 3.522 2.689 3.933 1.00 53.15 C ATOM 232 CG TRP A 17 2.519 3.534 3.191 1.00 72.24 C ATOM 233 CD1 TRP A 17 1.354 4.016 3.656 1.00 22.05 C ATOM 234 CD2 TRP A 17 2.645 4.011 1.765 1.00 3.35 C ATOM 235 NE1 TRP A 17 0.752 4.696 2.712 1.00 4.34 N ATOM 236 CE2 TRP A 17 1.457 4.687 1.565 1.00 52.13 C ATOM 237 CE3 TRP A 17 3.606 3.911 0.762 1.00 55.40 C ATOM 238 CZ2 TRP A 17 1.121 5.235 0.328 1.00 72.24 C ATOM 239 CZ3 TRP A 17 3.280 4.440 -0.493 1.00 42.33 C ATOM 240 CH2 TRP A 17 2.051 5.084 -0.710 1.00 73.12 C ATOM 0 H TRP A 17 1.795 0.880 4.442 1.00 44.43 H new ATOM 0 HA TRP A 17 3.707 1.303 2.293 1.00 40.33 H new ATOM 0 HB2 TRP A 17 3.262 2.661 4.991 1.00 53.15 H new ATOM 0 HB3 TRP A 17 4.509 3.146 3.859 1.00 53.15 H new ATOM 0 HD1 TRP A 17 0.972 3.866 4.655 1.00 22.05 H new ATOM 0 HE1 TRP A 17 -0.141 5.174 2.831 1.00 4.34 H new ATOM 0 HE3 TRP A 17 4.563 3.445 0.944 1.00 55.40 H new ATOM 0 HZ2 TRP A 17 0.186 5.753 0.176 1.00 72.24 H new ATOM 0 HZ3 TRP A 17 3.985 4.351 -1.307 1.00 42.33 H new ATOM 0 HH2 TRP A 17 1.819 5.469 -1.692 1.00 73.12 H new ATOM 251 N PRO A 18 5.999 0.516 3.532 1.00 10.11 N ATOM 252 CA PRO A 18 7.053 -0.227 4.209 1.00 63.34 C ATOM 253 C PRO A 18 7.484 0.547 5.426 1.00 24.23 C ATOM 254 O PRO A 18 7.617 -0.006 6.506 1.00 13.14 O ATOM 255 CB PRO A 18 8.146 -0.207 3.115 1.00 70.41 C ATOM 256 CG PRO A 18 7.915 1.148 2.410 1.00 24.22 C ATOM 257 CD PRO A 18 6.373 1.256 2.334 1.00 72.35 C ATOM 0 HA PRO A 18 6.794 -1.226 4.559 1.00 63.34 H new ATOM 0 HB2 PRO A 18 9.146 -0.273 3.544 1.00 70.41 H new ATOM 0 HB3 PRO A 18 8.040 -1.044 2.424 1.00 70.41 H new ATOM 0 HG2 PRO A 18 8.348 1.974 2.975 1.00 24.22 H new ATOM 0 HG3 PRO A 18 8.368 1.167 1.419 1.00 24.22 H new ATOM 0 HD2 PRO A 18 6.027 2.289 2.360 1.00 72.35 H new ATOM 0 HD3 PRO A 18 5.970 0.807 1.426 1.00 72.35 H new TER 265 PRO A 18