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 174:sc= -0.203 USER MOD Single : A 1 SER OG : rot -104:sc= 0.761 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0514 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 180:sc= -0.0477 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.960 0.188 -0.665 1.00 72.12 N ATOM 2 CA SER A 1 2.577 -0.019 -1.977 1.00 72.20 C ATOM 3 C SER A 1 3.307 -1.344 -2.037 1.00 34.52 C ATOM 4 O SER A 1 2.834 -2.248 -2.708 1.00 64.22 O ATOM 5 CB SER A 1 3.559 1.135 -2.304 1.00 14.45 C ATOM 6 OG SER A 1 4.543 1.215 -1.260 1.00 13.04 O ATOM 0 H3 SER A 1 1.467 1.104 -0.654 1.00 72.12 H new ATOM 0 HA SER A 1 1.779 -0.031 -2.719 1.00 72.20 H new ATOM 0 HB2 SER A 1 4.042 0.959 -3.265 1.00 14.45 H new ATOM 0 HB3 SER A 1 3.019 2.078 -2.387 1.00 14.45 H new ATOM 0 HG SER A 1 4.344 1.980 -0.681 1.00 13.04 H new ATOM 12 N ILE A 2 4.460 -1.465 -1.338 1.00 30.42 N ATOM 13 CA ILE A 2 5.225 -2.713 -1.340 1.00 4.03 C ATOM 14 C ILE A 2 5.629 -3.065 0.073 1.00 55.02 C ATOM 15 O ILE A 2 6.690 -3.639 0.267 1.00 62.53 O ATOM 16 CB ILE A 2 6.416 -2.632 -2.347 1.00 13.23 C ATOM 17 CG1 ILE A 2 7.273 -1.335 -2.207 1.00 22.12 C ATOM 18 CG2 ILE A 2 5.884 -2.729 -3.806 1.00 23.00 C ATOM 19 CD1 ILE A 2 7.933 -1.141 -0.817 1.00 40.24 C ATOM 0 H ILE A 2 4.869 -0.719 -0.776 1.00 30.42 H new ATOM 0 HA ILE A 2 4.604 -3.535 -1.697 1.00 4.03 H new ATOM 0 HB ILE A 2 7.068 -3.473 -2.109 1.00 13.23 H new ATOM 0 HG12 ILE A 2 8.055 -1.349 -2.966 1.00 22.12 H new ATOM 0 HG13 ILE A 2 6.640 -0.473 -2.417 1.00 22.12 H new ATOM 0 HG21 ILE A 2 6.720 -2.672 -4.503 1.00 23.00 H new ATOM 0 HG22 ILE A 2 5.363 -3.677 -3.941 1.00 23.00 H new ATOM 0 HG23 ILE A 2 5.195 -1.906 -3.998 1.00 23.00 H new ATOM 0 HD11 ILE A 2 8.508 -0.215 -0.813 1.00 40.24 H new ATOM 0 HD12 ILE A 2 7.159 -1.091 -0.051 1.00 40.24 H new ATOM 0 HD13 ILE A 2 8.596 -1.980 -0.609 1.00 40.24 H new ATOM 31 N GLY A 3 4.778 -2.730 1.071 1.00 0.30 N ATOM 32 CA GLY A 3 5.106 -3.000 2.466 1.00 34.12 C ATOM 33 C GLY A 3 4.120 -3.995 3.019 1.00 40.41 C ATOM 34 O GLY A 3 3.092 -4.201 2.390 1.00 72.04 O ATOM 0 H GLY A 3 3.875 -2.279 0.926 1.00 0.30 H new ATOM 0 HA2 GLY A 3 6.120 -3.392 2.545 1.00 34.12 H new ATOM 0 HA3 GLY A 3 5.074 -2.077 3.045 1.00 34.12 H new ATOM 38 N ASP A 4 4.431 -4.593 4.195 1.00 65.13 N ATOM 39 CA ASP A 4 3.540 -5.549 4.842 1.00 2.42 C ATOM 40 C ASP A 4 3.205 -5.103 6.262 1.00 55.30 C ATOM 41 O ASP A 4 2.703 -5.887 7.067 1.00 21.04 O ATOM 42 CB ASP A 4 4.179 -6.938 4.868 1.00 3.14 C ATOM 43 CG ASP A 4 3.274 -8.003 4.281 1.00 1.21 C ATOM 44 OD1 ASP A 4 2.616 -7.723 3.257 1.00 24.13 O ATOM 45 OD2 ASP A 4 3.223 -9.116 4.846 1.00 54.31 O ATOM 0 H ASP A 4 5.297 -4.420 4.705 1.00 65.13 H new ATOM 0 HA ASP A 4 2.616 -5.594 4.266 1.00 2.42 H new ATOM 0 HB2 ASP A 4 5.116 -6.914 4.311 1.00 3.14 H new ATOM 0 HB3 ASP A 4 4.426 -7.202 5.896 1.00 3.14 H new ATOM 50 N SER A 5 3.486 -3.839 6.562 1.00 54.42 N ATOM 51 CA SER A 5 3.218 -3.290 7.886 1.00 41.50 C ATOM 52 C SER A 5 1.733 -3.385 8.224 1.00 24.30 C ATOM 53 O SER A 5 0.957 -3.996 7.491 1.00 15.13 O ATOM 54 CB SER A 5 3.676 -1.832 7.959 1.00 44.32 C ATOM 55 OG SER A 5 3.988 -1.461 9.290 1.00 24.15 O ATOM 0 H SER A 5 3.899 -3.176 5.906 1.00 54.42 H new ATOM 0 HA SER A 5 3.777 -3.877 8.615 1.00 41.50 H new ATOM 0 HB2 SER A 5 4.551 -1.690 7.324 1.00 44.32 H new ATOM 0 HB3 SER A 5 2.892 -1.182 7.571 1.00 44.32 H new ATOM 0 HG SER A 5 4.280 -0.526 9.309 1.00 24.15 H new ATOM 61 N GLY A 6 1.347 -2.776 9.341 1.00 74.30 N ATOM 62 CA GLY A 6 -0.043 -2.804 9.758 1.00 71.20 C ATOM 63 C GLY A 6 -0.790 -1.543 9.371 1.00 20.20 C ATOM 64 O GLY A 6 -1.942 -1.350 9.762 1.00 20.11 O ATOM 0 H GLY A 6 1.971 -2.264 9.964 1.00 74.30 H new ATOM 0 HA2 GLY A 6 -0.536 -3.667 9.310 1.00 71.20 H new ATOM 0 HA3 GLY A 6 -0.092 -2.934 10.839 1.00 71.20 H new ATOM 68 N LEU A 7 -0.186 -0.603 8.600 1.00 23.23 N ATOM 69 CA LEU A 7 -0.872 0.630 8.195 1.00 33.23 C ATOM 70 C LEU A 7 -1.223 0.454 6.735 1.00 4.42 C ATOM 71 O LEU A 7 -0.328 0.587 5.914 1.00 23.15 O ATOM 72 CB LEU A 7 0.050 1.876 8.356 1.00 32.25 C ATOM 73 CG LEU A 7 0.254 2.378 9.820 1.00 44.22 C ATOM 74 CD1 LEU A 7 -1.018 3.052 10.409 1.00 51.34 C ATOM 75 CD2 LEU A 7 0.765 1.260 10.768 1.00 54.21 C ATOM 0 H LEU A 7 0.770 -0.684 8.253 1.00 23.23 H new ATOM 0 HA LEU A 7 -1.751 0.797 8.818 1.00 33.23 H new ATOM 0 HB2 LEU A 7 1.026 1.641 7.932 1.00 32.25 H new ATOM 0 HB3 LEU A 7 -0.366 2.692 7.765 1.00 32.25 H new ATOM 0 HG LEU A 7 1.030 3.141 9.755 1.00 44.22 H new ATOM 0 HD11 LEU A 7 -0.817 3.381 11.428 1.00 51.34 H new ATOM 0 HD12 LEU A 7 -1.290 3.912 9.797 1.00 51.34 H new ATOM 0 HD13 LEU A 7 -1.840 2.336 10.414 1.00 51.34 H new ATOM 0 HD21 LEU A 7 0.890 1.664 11.773 1.00 54.21 H new ATOM 0 HD22 LEU A 7 0.042 0.444 10.792 1.00 54.21 H new ATOM 0 HD23 LEU A 7 1.723 0.886 10.406 1.00 54.21 H new ATOM 87 N ARG A 8 -2.494 0.148 6.373 1.00 11.44 N ATOM 88 CA ARG A 8 -2.809 -0.053 4.960 1.00 4.43 C ATOM 89 C ARG A 8 -2.437 1.186 4.181 1.00 70.02 C ATOM 90 O ARG A 8 -2.482 2.262 4.758 1.00 53.22 O ATOM 91 CB ARG A 8 -4.293 -0.417 4.674 1.00 22.20 C ATOM 92 CG ARG A 8 -4.628 -1.867 5.115 1.00 72.00 C ATOM 93 CD ARG A 8 -6.133 -2.202 4.938 1.00 0.21 C ATOM 94 NE ARG A 8 -6.948 -1.447 5.894 1.00 32.12 N ATOM 95 CZ ARG A 8 -7.099 -1.774 7.163 1.00 10.24 C ATOM 96 NH1 ARG A 8 -6.520 -2.814 7.722 1.00 41.40 N ATOM 97 NH2 ARG A 8 -7.871 -1.021 7.916 1.00 53.40 N ATOM 0 H ARG A 8 -3.278 0.041 7.017 1.00 11.44 H new ATOM 0 HA ARG A 8 -2.222 -0.915 4.642 1.00 4.43 H new ATOM 0 HB2 ARG A 8 -4.946 0.282 5.197 1.00 22.20 H new ATOM 0 HB3 ARG A 8 -4.495 -0.305 3.609 1.00 22.20 H new ATOM 0 HG2 ARG A 8 -4.031 -2.569 4.533 1.00 72.00 H new ATOM 0 HG3 ARG A 8 -4.348 -2.001 6.160 1.00 72.00 H new ATOM 0 HD2 ARG A 8 -6.446 -1.967 3.921 1.00 0.21 H new ATOM 0 HD3 ARG A 8 -6.292 -3.271 5.081 1.00 0.21 H new ATOM 0 HE ARG A 8 -7.430 -0.614 5.556 1.00 32.12 H new ATOM 0 HH11 ARG A 8 -5.915 -3.420 7.168 1.00 41.40 H new ATOM 0 HH12 ARG A 8 -6.676 -3.015 8.710 1.00 41.40 H new ATOM 0 HH21 ARG A 8 -8.336 -0.206 7.515 1.00 53.40 H new ATOM 0 HH22 ARG A 8 -8.005 -1.252 8.901 1.00 53.40 H new ATOM 111 N GLU A 9 -2.063 1.070 2.884 1.00 11.44 N ATOM 112 CA GLU A 9 -1.700 2.269 2.136 1.00 3.13 C ATOM 113 C GLU A 9 -2.970 3.047 1.888 1.00 73.21 C ATOM 114 O GLU A 9 -2.998 4.232 2.179 1.00 45.54 O ATOM 115 CB GLU A 9 -1.019 2.041 0.758 1.00 63.44 C ATOM 116 CG GLU A 9 0.313 1.248 0.839 1.00 34.22 C ATOM 117 CD GLU A 9 0.949 1.078 -0.524 1.00 1.45 C ATOM 118 OE1 GLU A 9 0.531 1.740 -1.461 1.00 42.31 O ATOM 0 H GLU A 9 -2.010 0.194 2.364 1.00 11.44 H new ATOM 0 HA GLU A 9 -0.959 2.784 2.748 1.00 3.13 H new ATOM 0 HB2 GLU A 9 -1.710 1.506 0.106 1.00 63.44 H new ATOM 0 HB3 GLU A 9 -0.827 3.008 0.294 1.00 63.44 H new ATOM 0 HG2 GLU A 9 1.006 1.767 1.501 1.00 34.22 H new ATOM 0 HG3 GLU A 9 0.127 0.268 1.278 1.00 34.22 H new ATOM 125 N SER A 10 -4.014 2.374 1.344 1.00 20.00 N ATOM 126 CA SER A 10 -5.258 3.053 0.994 1.00 3.25 C ATOM 127 C SER A 10 -6.425 2.360 1.659 1.00 53.22 C ATOM 128 O SER A 10 -6.278 1.229 2.095 1.00 21.32 O ATOM 129 CB SER A 10 -5.415 3.014 -0.545 1.00 60.10 C ATOM 130 OG SER A 10 -5.399 1.645 -0.980 1.00 74.31 O ATOM 0 H SER A 10 -4.007 1.374 1.145 1.00 20.00 H new ATOM 0 HA SER A 10 -5.235 4.087 1.337 1.00 3.25 H new ATOM 0 HB2 SER A 10 -6.349 3.493 -0.841 1.00 60.10 H new ATOM 0 HB3 SER A 10 -4.607 3.570 -1.021 1.00 60.10 H new ATOM 0 HG SER A 10 -5.500 1.610 -1.954 1.00 74.31 H new ATOM 136 N MET A 11 -7.592 3.038 1.745 1.00 53.33 N ATOM 137 CA MET A 11 -8.740 2.446 2.427 1.00 32.41 C ATOM 138 C MET A 11 -9.239 1.208 1.715 1.00 11.51 C ATOM 139 O MET A 11 -9.687 0.292 2.388 1.00 52.33 O ATOM 140 CB MET A 11 -9.901 3.470 2.590 1.00 32.42 C ATOM 141 CG MET A 11 -10.600 3.851 1.257 1.00 45.21 C ATOM 142 SD MET A 11 -11.767 5.214 1.584 1.00 73.11 S ATOM 143 CE MET A 11 -12.435 5.493 -0.085 1.00 22.14 C ATOM 0 H MET A 11 -7.752 3.969 1.359 1.00 53.33 H new ATOM 0 HA MET A 11 -8.395 2.154 3.419 1.00 32.41 H new ATOM 0 HB2 MET A 11 -10.644 3.056 3.272 1.00 32.42 H new ATOM 0 HB3 MET A 11 -9.511 4.375 3.055 1.00 32.42 H new ATOM 0 HG2 MET A 11 -9.861 4.155 0.515 1.00 45.21 H new ATOM 0 HG3 MET A 11 -11.128 2.990 0.847 1.00 45.21 H new ATOM 0 HE1 MET A 11 -13.167 6.300 -0.054 1.00 22.14 H new ATOM 0 HE2 MET A 11 -11.624 5.764 -0.761 1.00 22.14 H new ATOM 0 HE3 MET A 11 -12.915 4.582 -0.442 1.00 22.14 H new ATOM 153 N SER A 12 -9.190 1.162 0.363 1.00 22.01 N ATOM 154 CA SER A 12 -9.801 0.045 -0.358 1.00 62.43 C ATOM 155 C SER A 12 -8.865 -1.139 -0.483 1.00 50.11 C ATOM 156 O SER A 12 -9.274 -2.245 -0.164 1.00 70.01 O ATOM 157 CB SER A 12 -10.262 0.500 -1.767 1.00 55.02 C ATOM 158 OG SER A 12 -10.983 -0.572 -2.398 1.00 73.14 O ATOM 0 H SER A 12 -8.746 1.866 -0.226 1.00 22.01 H new ATOM 0 HA SER A 12 -10.664 -0.277 0.225 1.00 62.43 H new ATOM 0 HB2 SER A 12 -10.896 1.383 -1.688 1.00 55.02 H new ATOM 0 HB3 SER A 12 -9.400 0.780 -2.372 1.00 55.02 H new ATOM 0 HG SER A 12 -11.278 -0.288 -3.289 1.00 73.14 H new ATOM 164 N SER A 13 -7.615 -0.942 -0.963 1.00 10.41 N ATOM 165 CA SER A 13 -6.741 -2.088 -1.230 1.00 20.24 C ATOM 166 C SER A 13 -6.233 -2.717 0.048 1.00 0.22 C ATOM 167 O SER A 13 -6.528 -2.203 1.115 1.00 11.43 O ATOM 168 CB SER A 13 -5.545 -1.690 -2.133 1.00 31.13 C ATOM 169 OG SER A 13 -4.818 -2.871 -2.514 1.00 71.44 O ATOM 0 H SER A 13 -7.207 -0.029 -1.165 1.00 10.41 H new ATOM 0 HA SER A 13 -7.346 -2.826 -1.757 1.00 20.24 H new ATOM 0 HB2 SER A 13 -5.903 -1.169 -3.021 1.00 31.13 H new ATOM 0 HB3 SER A 13 -4.888 -1.001 -1.602 1.00 31.13 H new ATOM 0 HG SER A 13 -4.063 -2.620 -3.086 1.00 71.44 H new ATOM 175 N GLN A 14 -5.465 -3.831 -0.067 1.00 14.21 N ATOM 176 CA GLN A 14 -4.954 -4.541 1.105 1.00 71.15 C ATOM 177 C GLN A 14 -3.443 -4.585 1.026 1.00 13.23 C ATOM 178 O GLN A 14 -2.867 -5.656 1.137 1.00 45.30 O ATOM 179 CB GLN A 14 -5.553 -5.975 1.138 1.00 45.04 C ATOM 180 CG GLN A 14 -7.104 -5.972 1.094 1.00 33.11 C ATOM 181 CD GLN A 14 -7.641 -7.386 1.050 1.00 50.34 C ATOM 182 OE1 GLN A 14 -7.065 -8.257 1.683 1.00 65.05 O ATOM 183 NE2 GLN A 14 -8.746 -7.656 0.318 1.00 61.22 N ATOM 0 H GLN A 14 -5.195 -4.245 -0.959 1.00 14.21 H new ATOM 0 HA GLN A 14 -5.244 -4.028 2.022 1.00 71.15 H new ATOM 0 HB2 GLN A 14 -5.170 -6.545 0.292 1.00 45.04 H new ATOM 0 HB3 GLN A 14 -5.219 -6.484 2.042 1.00 45.04 H new ATOM 0 HG2 GLN A 14 -7.497 -5.456 1.970 1.00 33.11 H new ATOM 0 HG3 GLN A 14 -7.447 -5.420 0.219 1.00 33.11 H new ATOM 0 HE21 GLN A 14 -9.208 -6.910 -0.202 1.00 61.22 H new ATOM 0 HE22 GLN A 14 -9.117 -8.606 0.286 1.00 61.22 H new ATOM 192 N THR A 15 -2.792 -3.413 0.838 1.00 41.31 N ATOM 193 CA THR A 15 -1.327 -3.344 0.804 1.00 75.13 C ATOM 194 C THR A 15 -0.894 -2.370 1.871 1.00 41.13 C ATOM 195 O THR A 15 -1.774 -1.724 2.416 1.00 41.11 O ATOM 196 CB THR A 15 -0.779 -2.951 -0.594 1.00 24.51 C ATOM 197 OG1 THR A 15 0.651 -2.836 -0.482 1.00 14.45 O ATOM 198 CG2 THR A 15 -1.390 -1.626 -1.119 1.00 51.21 C ATOM 0 H THR A 15 -3.260 -2.516 0.710 1.00 41.31 H new ATOM 0 HA THR A 15 -0.911 -4.332 1.001 1.00 75.13 H new ATOM 0 HB THR A 15 -1.057 -3.719 -1.316 1.00 24.51 H new ATOM 0 HG1 THR A 15 1.037 -2.682 -1.369 1.00 14.45 H new ATOM 0 HG21 THR A 15 -0.973 -1.397 -2.100 1.00 51.21 H new ATOM 0 HG22 THR A 15 -2.472 -1.731 -1.200 1.00 51.21 H new ATOM 0 HG23 THR A 15 -1.155 -0.817 -0.427 1.00 51.21 H new ATOM 206 N TYR A 16 0.418 -2.257 2.191 1.00 61.43 N ATOM 207 CA TYR A 16 0.850 -1.428 3.318 1.00 1.02 C ATOM 208 C TYR A 16 2.095 -0.654 2.941 1.00 64.34 C ATOM 209 O TYR A 16 2.744 -1.043 1.983 1.00 10.34 O ATOM 210 CB TYR A 16 1.117 -2.332 4.549 1.00 54.43 C ATOM 211 CG TYR A 16 -0.079 -3.251 4.845 1.00 71.04 C ATOM 212 CD1 TYR A 16 -0.307 -4.394 4.072 1.00 22.21 C ATOM 213 CD2 TYR A 16 -0.954 -2.972 5.900 1.00 33.41 C ATOM 214 CE1 TYR A 16 -1.433 -5.193 4.292 1.00 42.13 C ATOM 215 CE2 TYR A 16 -2.042 -3.804 6.166 1.00 34.31 C ATOM 216 CZ TYR A 16 -2.314 -4.895 5.337 1.00 10.21 C ATOM 217 OH TYR A 16 -3.458 -5.665 5.573 1.00 5.30 O ATOM 0 H TYR A 16 1.174 -2.723 1.690 1.00 61.43 H new ATOM 0 HA TYR A 16 0.066 -0.713 3.570 1.00 1.02 H new ATOM 0 HB2 TYR A 16 2.006 -2.937 4.371 1.00 54.43 H new ATOM 0 HB3 TYR A 16 1.323 -1.710 5.420 1.00 54.43 H new ATOM 0 HD1 TYR A 16 0.395 -4.663 3.296 1.00 22.21 H new ATOM 0 HD2 TYR A 16 -0.785 -2.101 6.517 1.00 33.41 H new ATOM 0 HE1 TYR A 16 -1.623 -6.043 3.653 1.00 42.13 H new ATOM 0 HE2 TYR A 16 -2.677 -3.604 7.017 1.00 34.31 H new ATOM 0 HH TYR A 16 -3.943 -5.302 6.343 1.00 5.30 H new ATOM 227 N TRP A 17 2.438 0.439 3.665 1.00 43.13 N ATOM 228 CA TRP A 17 3.661 1.185 3.354 1.00 54.35 C ATOM 229 C TRP A 17 4.828 0.480 4.014 1.00 41.40 C ATOM 230 O TRP A 17 4.578 -0.148 5.031 1.00 21.45 O ATOM 231 CB TRP A 17 3.580 2.646 3.879 1.00 13.05 C ATOM 232 CG TRP A 17 2.573 3.471 3.118 1.00 64.42 C ATOM 233 CD1 TRP A 17 1.423 3.984 3.589 1.00 31.42 C ATOM 234 CD2 TRP A 17 2.676 3.893 1.672 1.00 42.11 C ATOM 235 NE1 TRP A 17 0.819 4.653 2.638 1.00 54.45 N ATOM 236 CE2 TRP A 17 1.513 4.614 1.485 1.00 70.32 C ATOM 237 CE3 TRP A 17 3.600 3.716 0.644 1.00 72.04 C ATOM 238 CZ2 TRP A 17 1.184 5.179 0.253 1.00 44.54 C ATOM 239 CZ3 TRP A 17 3.303 4.307 -0.591 1.00 1.02 C ATOM 240 CH2 TRP A 17 2.103 5.009 -0.790 1.00 33.21 C ATOM 0 H TRP A 17 1.896 0.809 4.446 1.00 43.13 H new ATOM 0 HA TRP A 17 3.788 1.223 2.272 1.00 54.35 H new ATOM 0 HB2 TRP A 17 3.314 2.636 4.936 1.00 13.05 H new ATOM 0 HB3 TRP A 17 4.562 3.113 3.802 1.00 13.05 H new ATOM 0 HD1 TRP A 17 1.054 3.863 4.597 1.00 31.42 H new ATOM 0 HE1 TRP A 17 -0.068 5.143 2.757 1.00 54.45 H new ATOM 0 HE3 TRP A 17 4.506 3.148 0.793 1.00 72.04 H new ATOM 0 HZ2 TRP A 17 0.262 5.723 0.110 1.00 44.54 H new ATOM 0 HZ3 TRP A 17 4.009 4.221 -1.404 1.00 1.02 H new ATOM 0 HH2 TRP A 17 1.885 5.424 -1.763 1.00 33.21 H new ATOM 251 N PRO A 18 6.094 0.528 3.517 1.00 40.44 N ATOM 252 CA PRO A 18 7.172 -0.177 4.196 1.00 23.52 C ATOM 253 C PRO A 18 7.619 0.642 5.378 1.00 75.34 C ATOM 254 O PRO A 18 8.057 0.105 6.382 1.00 70.21 O ATOM 255 CB PRO A 18 8.243 -0.169 3.079 1.00 1.04 C ATOM 256 CG PRO A 18 7.985 1.171 2.355 1.00 12.23 C ATOM 257 CD PRO A 18 6.440 1.257 2.302 1.00 5.03 C ATOM 0 HA PRO A 18 6.934 -1.168 4.583 1.00 23.52 H new ATOM 0 HB2 PRO A 18 9.252 -0.218 3.488 1.00 1.04 H new ATOM 0 HB3 PRO A 18 8.130 -1.019 2.406 1.00 1.04 H new ATOM 0 HG2 PRO A 18 8.416 2.011 2.899 1.00 12.23 H new ATOM 0 HG3 PRO A 18 8.423 1.179 1.357 1.00 12.23 H new ATOM 0 HD2 PRO A 18 6.081 2.286 2.319 1.00 5.03 H new ATOM 0 HD3 PRO A 18 6.029 0.791 1.407 1.00 5.03 H new TER 265 PRO A 18