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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -104:sc= 0.414 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 180:sc= -0.0835 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 15 THR OG1 : rot -145:sc= 0.0444 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.847 0.230 -0.653 1.00 24.32 N ATOM 2 CA SER A 1 2.469 0.020 -1.962 1.00 33.20 C ATOM 3 C SER A 1 3.151 -1.333 -2.037 1.00 34.31 C ATOM 4 O SER A 1 2.612 -2.223 -2.676 1.00 22.41 O ATOM 5 CB SER A 1 3.478 1.155 -2.283 1.00 1.45 C ATOM 6 OG SER A 1 4.479 1.259 -1.259 1.00 32.21 O ATOM 0 H3 SER A 1 1.389 1.163 -0.632 1.00 24.32 H new ATOM 0 HA SER A 1 1.677 0.040 -2.710 1.00 33.20 H new ATOM 0 HB2 SER A 1 3.955 0.962 -3.244 1.00 1.45 H new ATOM 0 HB3 SER A 1 2.947 2.103 -2.375 1.00 1.45 H new ATOM 0 HG SER A 1 4.285 2.032 -0.689 1.00 32.21 H new ATOM 12 N ILE A 2 4.332 -1.496 -1.393 1.00 43.44 N ATOM 13 CA ILE A 2 5.046 -2.772 -1.409 1.00 43.43 C ATOM 14 C ILE A 2 5.421 -3.175 -0.001 1.00 0.51 C ATOM 15 O ILE A 2 6.414 -3.862 0.179 1.00 41.41 O ATOM 16 CB ILE A 2 6.259 -2.710 -2.389 1.00 4.13 C ATOM 17 CG1 ILE A 2 7.187 -1.471 -2.180 1.00 51.35 C ATOM 18 CG2 ILE A 2 5.745 -2.712 -3.858 1.00 53.14 C ATOM 19 CD1 ILE A 2 7.815 -1.357 -0.765 1.00 33.13 C ATOM 0 H ILE A 2 4.798 -0.759 -0.863 1.00 43.44 H new ATOM 0 HA ILE A 2 4.393 -3.557 -1.791 1.00 43.43 H new ATOM 0 HB ILE A 2 6.862 -3.593 -2.175 1.00 4.13 H new ATOM 0 HG12 ILE A 2 7.990 -1.508 -2.916 1.00 51.35 H new ATOM 0 HG13 ILE A 2 6.612 -0.567 -2.381 1.00 51.35 H new ATOM 0 HG21 ILE A 2 6.594 -2.669 -4.541 1.00 53.14 H new ATOM 0 HG22 ILE A 2 5.177 -3.623 -4.043 1.00 53.14 H new ATOM 0 HG23 ILE A 2 5.104 -1.845 -4.020 1.00 53.14 H new ATOM 0 HD11 ILE A 2 8.442 -0.467 -0.716 1.00 33.13 H new ATOM 0 HD12 ILE A 2 7.023 -1.284 -0.020 1.00 33.13 H new ATOM 0 HD13 ILE A 2 8.422 -2.240 -0.564 1.00 33.13 H new ATOM 31 N GLY A 3 4.629 -2.753 1.014 1.00 32.45 N ATOM 32 CA GLY A 3 4.951 -3.071 2.400 1.00 15.11 C ATOM 33 C GLY A 3 3.950 -4.067 2.923 1.00 44.13 C ATOM 34 O GLY A 3 2.922 -4.241 2.284 1.00 71.02 O ATOM 0 H GLY A 3 3.780 -2.202 0.889 1.00 32.45 H new ATOM 0 HA2 GLY A 3 5.959 -3.480 2.467 1.00 15.11 H new ATOM 0 HA3 GLY A 3 4.933 -2.166 3.007 1.00 15.11 H new ATOM 38 N ASP A 4 4.246 -4.697 4.085 1.00 43.41 N ATOM 39 CA ASP A 4 3.334 -5.651 4.704 1.00 60.54 C ATOM 40 C ASP A 4 2.995 -5.233 6.131 1.00 41.22 C ATOM 41 O ASP A 4 2.475 -6.027 6.914 1.00 24.25 O ATOM 42 CB ASP A 4 3.949 -7.052 4.702 1.00 3.31 C ATOM 43 CG ASP A 4 3.563 -7.852 3.474 1.00 63.41 C ATOM 44 OD1 ASP A 4 3.936 -7.440 2.356 1.00 42.00 O ATOM 45 OD2 ASP A 4 2.887 -8.891 3.631 1.00 64.13 O ATOM 0 H ASP A 4 5.113 -4.552 4.602 1.00 43.41 H new ATOM 0 HA ASP A 4 2.413 -5.666 4.121 1.00 60.54 H new ATOM 0 HB2 ASP A 4 5.035 -6.969 4.751 1.00 3.31 H new ATOM 0 HB3 ASP A 4 3.629 -7.587 5.596 1.00 3.31 H new ATOM 50 N SER A 5 3.294 -3.981 6.462 1.00 51.44 N ATOM 51 CA SER A 5 3.025 -3.458 7.796 1.00 5.41 C ATOM 52 C SER A 5 1.537 -3.537 8.121 1.00 20.35 C ATOM 53 O SER A 5 0.756 -4.117 7.369 1.00 73.32 O ATOM 54 CB SER A 5 3.506 -2.009 7.906 1.00 62.44 C ATOM 55 OG SER A 5 3.994 -1.731 9.207 1.00 50.14 O ATOM 0 H SER A 5 3.723 -3.310 5.825 1.00 51.44 H new ATOM 0 HA SER A 5 3.569 -4.070 8.515 1.00 5.41 H new ATOM 0 HB2 SER A 5 4.292 -1.827 7.173 1.00 62.44 H new ATOM 0 HB3 SER A 5 2.686 -1.331 7.669 1.00 62.44 H new ATOM 0 HG SER A 5 4.297 -0.800 9.251 1.00 50.14 H new ATOM 61 N GLY A 6 1.152 -2.949 9.250 1.00 30.32 N ATOM 62 CA GLY A 6 -0.241 -2.965 9.657 1.00 40.41 C ATOM 63 C GLY A 6 -0.965 -1.683 9.294 1.00 21.15 C ATOM 64 O GLY A 6 -2.117 -1.482 9.681 1.00 51.45 O ATOM 0 H GLY A 6 1.780 -2.462 9.890 1.00 30.32 H new ATOM 0 HA2 GLY A 6 -0.745 -3.809 9.186 1.00 40.41 H new ATOM 0 HA3 GLY A 6 -0.300 -3.120 10.734 1.00 40.41 H new ATOM 68 N LEU A 7 -0.353 -0.745 8.527 1.00 23.33 N ATOM 69 CA LEU A 7 -1.010 0.508 8.136 1.00 51.34 C ATOM 70 C LEU A 7 -1.345 0.391 6.666 1.00 13.53 C ATOM 71 O LEU A 7 -0.454 0.597 5.857 1.00 22.45 O ATOM 72 CB LEU A 7 -0.041 1.708 8.368 1.00 34.03 C ATOM 73 CG LEU A 7 0.140 2.062 9.877 1.00 14.52 C ATOM 74 CD1 LEU A 7 1.480 2.821 10.099 1.00 71.05 C ATOM 75 CD2 LEU A 7 -1.039 2.930 10.406 1.00 24.12 C ATOM 0 H LEU A 7 0.598 -0.843 8.171 1.00 23.33 H new ATOM 0 HA LEU A 7 -1.909 0.680 8.727 1.00 51.34 H new ATOM 0 HB2 LEU A 7 0.932 1.471 7.937 1.00 34.03 H new ATOM 0 HB3 LEU A 7 -0.420 2.582 7.838 1.00 34.03 H new ATOM 0 HG LEU A 7 0.154 1.124 10.432 1.00 14.52 H new ATOM 0 HD11 LEU A 7 1.591 3.061 11.156 1.00 71.05 H new ATOM 0 HD12 LEU A 7 2.311 2.192 9.780 1.00 71.05 H new ATOM 0 HD13 LEU A 7 1.477 3.742 9.516 1.00 71.05 H new ATOM 0 HD21 LEU A 7 -0.879 3.157 11.460 1.00 24.12 H new ATOM 0 HD22 LEU A 7 -1.090 3.859 9.838 1.00 24.12 H new ATOM 0 HD23 LEU A 7 -1.974 2.382 10.291 1.00 24.12 H new ATOM 87 N ARG A 8 -2.604 0.056 6.290 1.00 24.10 N ATOM 88 CA ARG A 8 -2.922 -0.072 4.868 1.00 55.44 C ATOM 89 C ARG A 8 -2.545 1.201 4.144 1.00 50.02 C ATOM 90 O ARG A 8 -2.578 2.252 4.766 1.00 11.32 O ATOM 91 CB ARG A 8 -4.412 -0.412 4.574 1.00 75.40 C ATOM 92 CG ARG A 8 -4.729 -1.906 4.859 1.00 5.42 C ATOM 93 CD ARG A 8 -6.242 -2.235 4.715 1.00 2.53 C ATOM 94 NE ARG A 8 -6.949 -1.988 5.976 1.00 64.11 N ATOM 95 CZ ARG A 8 -6.903 -2.798 7.016 1.00 60.44 C ATOM 96 NH1 ARG A 8 -6.191 -3.904 7.041 1.00 23.34 N ATOM 97 NH2 ARG A 8 -7.601 -2.491 8.087 1.00 64.11 N ATOM 0 H ARG A 8 -3.378 -0.122 6.930 1.00 24.10 H new ATOM 0 HA ARG A 8 -2.338 -0.918 4.506 1.00 55.44 H new ATOM 0 HB2 ARG A 8 -5.057 0.220 5.185 1.00 75.40 H new ATOM 0 HB3 ARG A 8 -4.638 -0.185 3.532 1.00 75.40 H new ATOM 0 HG2 ARG A 8 -4.158 -2.532 4.173 1.00 5.42 H new ATOM 0 HG3 ARG A 8 -4.401 -2.157 5.868 1.00 5.42 H new ATOM 0 HD2 ARG A 8 -6.678 -1.626 3.923 1.00 2.53 H new ATOM 0 HD3 ARG A 8 -6.366 -3.277 4.421 1.00 2.53 H new ATOM 0 HE ARG A 8 -7.510 -1.139 6.053 1.00 64.11 H new ATOM 0 HH11 ARG A 8 -5.637 -4.172 6.228 1.00 23.34 H new ATOM 0 HH12 ARG A 8 -6.193 -4.493 7.874 1.00 23.34 H new ATOM 0 HH21 ARG A 8 -8.164 -1.640 8.102 1.00 64.11 H new ATOM 0 HH22 ARG A 8 -7.580 -3.103 8.902 1.00 64.11 H new ATOM 111 N GLU A 9 -2.175 1.129 2.842 1.00 64.30 N ATOM 112 CA GLU A 9 -1.789 2.343 2.134 1.00 21.12 C ATOM 113 C GLU A 9 -3.044 3.149 1.897 1.00 5.21 C ATOM 114 O GLU A 9 -3.047 4.331 2.203 1.00 75.25 O ATOM 115 CB GLU A 9 -1.095 2.124 0.760 1.00 55.30 C ATOM 116 CG GLU A 9 0.245 1.348 0.856 1.00 22.44 C ATOM 117 CD GLU A 9 0.893 1.180 -0.499 1.00 1.22 C ATOM 118 OE1 GLU A 9 0.540 1.905 -1.416 1.00 1.52 O ATOM 0 H GLU A 9 -2.140 0.272 2.290 1.00 64.30 H new ATOM 0 HA GLU A 9 -1.052 2.842 2.763 1.00 21.12 H new ATOM 0 HB2 GLU A 9 -1.773 1.580 0.103 1.00 55.30 H new ATOM 0 HB3 GLU A 9 -0.911 3.093 0.297 1.00 55.30 H new ATOM 0 HG2 GLU A 9 0.926 1.879 1.521 1.00 22.44 H new ATOM 0 HG3 GLU A 9 0.067 0.368 1.298 1.00 22.44 H new ATOM 125 N SER A 10 -4.102 2.509 1.339 1.00 62.43 N ATOM 126 CA SER A 10 -5.330 3.224 1.005 1.00 4.44 C ATOM 127 C SER A 10 -6.524 2.508 1.590 1.00 63.13 C ATOM 128 O SER A 10 -6.417 1.336 1.918 1.00 65.23 O ATOM 129 CB SER A 10 -5.449 3.284 -0.537 1.00 55.10 C ATOM 130 OG SER A 10 -5.450 1.945 -1.056 1.00 15.44 O ATOM 0 H SER A 10 -4.117 1.513 1.119 1.00 62.43 H new ATOM 0 HA SER A 10 -5.301 4.232 1.419 1.00 4.44 H new ATOM 0 HB2 SER A 10 -6.365 3.800 -0.825 1.00 55.10 H new ATOM 0 HB3 SER A 10 -4.618 3.851 -0.957 1.00 55.10 H new ATOM 0 HG SER A 10 -5.527 1.973 -2.033 1.00 15.44 H new ATOM 136 N MET A 11 -7.670 3.214 1.726 1.00 43.04 N ATOM 137 CA MET A 11 -8.850 2.599 2.329 1.00 51.30 C ATOM 138 C MET A 11 -9.324 1.390 1.553 1.00 22.51 C ATOM 139 O MET A 11 -9.748 0.432 2.179 1.00 62.23 O ATOM 140 CB MET A 11 -10.024 3.607 2.513 1.00 73.30 C ATOM 141 CG MET A 11 -10.579 4.208 1.192 1.00 3.32 C ATOM 142 SD MET A 11 -11.940 5.349 1.610 1.00 71.13 S ATOM 143 CE MET A 11 -12.017 6.364 0.101 1.00 63.31 C ATOM 0 H MET A 11 -7.792 4.183 1.432 1.00 43.04 H new ATOM 0 HA MET A 11 -8.533 2.270 3.318 1.00 51.30 H new ATOM 0 HB2 MET A 11 -10.837 3.105 3.037 1.00 73.30 H new ATOM 0 HB3 MET A 11 -9.688 4.422 3.154 1.00 73.30 H new ATOM 0 HG2 MET A 11 -9.792 4.737 0.655 1.00 3.32 H new ATOM 0 HG3 MET A 11 -10.936 3.415 0.535 1.00 3.32 H new ATOM 0 HE1 MET A 11 -12.805 7.110 0.204 1.00 63.31 H new ATOM 0 HE2 MET A 11 -11.061 6.864 -0.050 1.00 63.31 H new ATOM 0 HE3 MET A 11 -12.232 5.726 -0.756 1.00 63.31 H new ATOM 153 N SER A 12 -9.278 1.411 0.201 1.00 23.04 N ATOM 154 CA SER A 12 -9.856 0.306 -0.566 1.00 20.34 C ATOM 155 C SER A 12 -8.897 -0.858 -0.669 1.00 62.22 C ATOM 156 O SER A 12 -9.287 -1.973 -0.358 1.00 51.33 O ATOM 157 CB SER A 12 -10.272 0.779 -1.986 1.00 40.33 C ATOM 158 OG SER A 12 -11.012 -0.237 -2.686 1.00 63.43 O ATOM 0 H SER A 12 -8.861 2.156 -0.357 1.00 23.04 H new ATOM 0 HA SER A 12 -10.744 -0.031 -0.031 1.00 20.34 H new ATOM 0 HB2 SER A 12 -10.878 1.682 -1.907 1.00 40.33 H new ATOM 0 HB3 SER A 12 -9.382 1.041 -2.558 1.00 40.33 H new ATOM 0 HG SER A 12 -11.260 0.093 -3.575 1.00 63.43 H new ATOM 164 N SER A 13 -7.644 -0.630 -1.126 1.00 10.32 N ATOM 165 CA SER A 13 -6.743 -1.753 -1.391 1.00 51.24 C ATOM 166 C SER A 13 -6.301 -2.421 -0.108 1.00 51.15 C ATOM 167 O SER A 13 -6.545 -1.872 0.955 1.00 70.04 O ATOM 168 CB SER A 13 -5.496 -1.287 -2.191 1.00 20.04 C ATOM 169 OG SER A 13 -4.662 -2.384 -2.605 1.00 65.02 O ATOM 0 H SER A 13 -7.252 0.293 -1.311 1.00 10.32 H new ATOM 0 HA SER A 13 -7.299 -2.477 -1.987 1.00 51.24 H new ATOM 0 HB2 SER A 13 -5.820 -0.730 -3.070 1.00 20.04 H new ATOM 0 HB3 SER A 13 -4.911 -0.602 -1.578 1.00 20.04 H new ATOM 0 HG SER A 13 -3.893 -2.040 -3.105 1.00 65.02 H new ATOM 175 N GLN A 14 -5.648 -3.606 -0.212 1.00 33.25 N ATOM 176 CA GLN A 14 -5.168 -4.335 0.962 1.00 33.35 C ATOM 177 C GLN A 14 -3.665 -4.453 0.811 1.00 3.32 C ATOM 178 O GLN A 14 -3.148 -5.547 0.644 1.00 2.42 O ATOM 179 CB GLN A 14 -5.907 -5.701 1.002 1.00 13.33 C ATOM 180 CG GLN A 14 -5.631 -6.507 2.301 1.00 22.03 C ATOM 181 CD GLN A 14 -6.280 -7.873 2.247 1.00 31.11 C ATOM 182 OE1 GLN A 14 -7.228 -8.058 1.500 1.00 3.35 O ATOM 183 NE2 GLN A 14 -5.793 -8.858 3.034 1.00 3.21 N ATOM 0 H GLN A 14 -5.448 -4.066 -1.100 1.00 33.25 H new ATOM 0 HA GLN A 14 -5.372 -3.838 1.911 1.00 33.35 H new ATOM 0 HB2 GLN A 14 -6.979 -5.530 0.909 1.00 13.33 H new ATOM 0 HB3 GLN A 14 -5.604 -6.297 0.141 1.00 13.33 H new ATOM 0 HG2 GLN A 14 -4.556 -6.618 2.442 1.00 22.03 H new ATOM 0 HG3 GLN A 14 -6.010 -5.955 3.161 1.00 22.03 H new ATOM 0 HE21 GLN A 14 -5.000 -8.675 3.648 1.00 3.21 H new ATOM 0 HE22 GLN A 14 -6.219 -9.785 3.013 1.00 3.21 H new ATOM 192 N THR A 15 -2.958 -3.300 0.859 1.00 54.43 N ATOM 193 CA THR A 15 -1.499 -3.279 0.714 1.00 21.02 C ATOM 194 C THR A 15 -0.984 -2.276 1.721 1.00 34.44 C ATOM 195 O THR A 15 -1.812 -1.499 2.162 1.00 10.31 O ATOM 196 CB THR A 15 -1.133 -2.973 -0.767 1.00 74.24 C ATOM 197 OG1 THR A 15 0.259 -3.203 -1.044 1.00 3.23 O ATOM 198 CG2 THR A 15 -1.536 -1.541 -1.203 1.00 0.34 C ATOM 0 H THR A 15 -3.379 -2.381 0.997 1.00 54.43 H new ATOM 0 HA THR A 15 -1.024 -4.237 0.926 1.00 21.02 H new ATOM 0 HB THR A 15 -1.719 -3.676 -1.359 1.00 74.24 H new ATOM 0 HG1 THR A 15 0.577 -2.542 -1.694 1.00 3.23 H new ATOM 0 HG21 THR A 15 -1.256 -1.385 -2.245 1.00 0.34 H new ATOM 0 HG22 THR A 15 -2.614 -1.417 -1.095 1.00 0.34 H new ATOM 0 HG23 THR A 15 -1.022 -0.812 -0.576 1.00 0.34 H new ATOM 206 N TYR A 16 0.310 -2.270 2.126 1.00 52.11 N ATOM 207 CA TYR A 16 0.735 -1.443 3.259 1.00 34.21 C ATOM 208 C TYR A 16 1.989 -0.669 2.913 1.00 4.33 C ATOM 209 O TYR A 16 2.653 -1.051 1.963 1.00 1.40 O ATOM 210 CB TYR A 16 0.971 -2.370 4.480 1.00 60.14 C ATOM 211 CG TYR A 16 -0.229 -3.299 4.740 1.00 43.21 C ATOM 212 CD1 TYR A 16 -0.442 -4.433 3.944 1.00 14.32 C ATOM 213 CD2 TYR A 16 -1.120 -3.044 5.786 1.00 52.45 C ATOM 214 CE1 TYR A 16 -1.553 -5.253 4.152 1.00 71.13 C ATOM 215 CE2 TYR A 16 -2.184 -3.912 6.055 1.00 51.43 C ATOM 216 CZ TYR A 16 -2.417 -5.013 5.225 1.00 60.42 C ATOM 217 OH TYR A 16 -3.491 -5.877 5.447 1.00 10.42 O ATOM 0 H TYR A 16 1.053 -2.817 1.691 1.00 52.11 H new ATOM 0 HA TYR A 16 -0.039 -0.714 3.499 1.00 34.21 H new ATOM 0 HB2 TYR A 16 1.865 -2.971 4.311 1.00 60.14 H new ATOM 0 HB3 TYR A 16 1.158 -1.763 5.366 1.00 60.14 H new ATOM 0 HD1 TYR A 16 0.261 -4.675 3.161 1.00 14.32 H new ATOM 0 HD2 TYR A 16 -0.985 -2.163 6.396 1.00 52.45 H new ATOM 0 HE1 TYR A 16 -1.746 -6.077 3.481 1.00 71.13 H new ATOM 0 HE2 TYR A 16 -2.826 -3.731 6.905 1.00 51.43 H new ATOM 0 HH TYR A 16 -3.997 -5.576 6.231 1.00 10.42 H new ATOM 227 N TRP A 17 2.323 0.417 3.655 1.00 61.02 N ATOM 228 CA TRP A 17 3.568 1.147 3.387 1.00 44.24 C ATOM 229 C TRP A 17 4.700 0.382 4.045 1.00 20.30 C ATOM 230 O TRP A 17 4.412 -0.258 5.044 1.00 73.32 O ATOM 231 CB TRP A 17 3.522 2.590 3.968 1.00 71.23 C ATOM 232 CG TRP A 17 2.537 3.461 3.229 1.00 42.14 C ATOM 233 CD1 TRP A 17 1.368 3.943 3.687 1.00 31.43 C ATOM 234 CD2 TRP A 17 2.688 3.968 1.816 1.00 61.31 C ATOM 235 NE1 TRP A 17 0.788 4.651 2.751 1.00 31.54 N ATOM 236 CE2 TRP A 17 1.511 4.662 1.614 1.00 5.33 C ATOM 237 CE3 TRP A 17 3.663 3.879 0.823 1.00 22.44 C ATOM 238 CZ2 TRP A 17 1.200 5.244 0.385 1.00 53.41 C ATOM 239 CZ3 TRP A 17 3.361 4.442 -0.423 1.00 61.31 C ATOM 240 CH2 TRP A 17 2.144 5.105 -0.642 1.00 70.21 C ATOM 0 H TRP A 17 1.761 0.791 4.419 1.00 61.02 H new ATOM 0 HA TRP A 17 3.711 1.228 2.309 1.00 44.24 H new ATOM 0 HB2 TRP A 17 3.250 2.548 5.023 1.00 71.23 H new ATOM 0 HB3 TRP A 17 4.515 3.036 3.912 1.00 71.23 H new ATOM 0 HD1 TRP A 17 0.969 3.772 4.676 1.00 31.43 H new ATOM 0 HE1 TRP A 17 -0.102 5.135 2.868 1.00 31.54 H new ATOM 0 HE3 TRP A 17 4.611 3.396 1.007 1.00 22.44 H new ATOM 0 HZ2 TRP A 17 0.274 5.778 0.232 1.00 53.41 H new ATOM 0 HZ3 TRP A 17 4.076 4.365 -1.228 1.00 61.31 H new ATOM 0 HH2 TRP A 17 1.931 5.515 -1.618 1.00 70.21 H new ATOM 251 N PRO A 18 5.974 0.390 3.571 1.00 3.41 N ATOM 252 CA PRO A 18 7.012 -0.370 4.253 1.00 44.10 C ATOM 253 C PRO A 18 7.440 0.394 5.477 1.00 41.04 C ATOM 254 O PRO A 18 7.556 -0.167 6.554 1.00 30.32 O ATOM 255 CB PRO A 18 8.114 -0.359 3.168 1.00 12.33 C ATOM 256 CG PRO A 18 7.907 1.005 2.471 1.00 64.45 C ATOM 257 CD PRO A 18 6.368 1.132 2.380 1.00 74.00 C ATOM 0 HA PRO A 18 6.739 -1.368 4.596 1.00 44.10 H new ATOM 0 HB2 PRO A 18 9.110 -0.442 3.604 1.00 12.33 H new ATOM 0 HB3 PRO A 18 8.001 -1.189 2.471 1.00 12.33 H new ATOM 0 HG2 PRO A 18 8.344 1.821 3.047 1.00 64.45 H new ATOM 0 HG3 PRO A 18 8.371 1.027 1.485 1.00 64.45 H new ATOM 0 HD2 PRO A 18 6.034 2.169 2.408 1.00 74.00 H new ATOM 0 HD3 PRO A 18 5.968 0.693 1.466 1.00 74.00 H new TER 265 PRO A 18