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 165:sc= 0.329 USER MOD Single : A 1 SER OG : rot -105:sc= 0.78 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= -0.0461 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0264 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.918 0.190 -0.559 1.00 62.51 N ATOM 2 CA SER A 1 2.523 -0.022 -1.876 1.00 73.03 C ATOM 3 C SER A 1 3.213 -1.368 -1.954 1.00 24.13 C ATOM 4 O SER A 1 2.702 -2.259 -2.615 1.00 23.10 O ATOM 5 CB SER A 1 3.533 1.111 -2.197 1.00 34.31 C ATOM 6 OG SER A 1 4.522 1.160 -1.156 1.00 74.51 O ATOM 0 H3 SER A 1 1.453 1.120 -0.536 1.00 62.51 H new ATOM 0 HA SER A 1 1.722 -0.006 -2.616 1.00 73.03 H new ATOM 0 HB2 SER A 1 4.009 0.930 -3.161 1.00 34.31 H new ATOM 0 HB3 SER A 1 3.016 2.068 -2.271 1.00 34.31 H new ATOM 0 HG SER A 1 4.353 1.935 -0.581 1.00 74.51 H new ATOM 12 N ILE A 2 4.382 -1.519 -1.287 1.00 24.42 N ATOM 13 CA ILE A 2 5.116 -2.785 -1.307 1.00 72.54 C ATOM 14 C ILE A 2 5.510 -3.177 0.099 1.00 1.04 C ATOM 15 O ILE A 2 6.520 -3.841 0.271 1.00 72.13 O ATOM 16 CB ILE A 2 6.314 -2.716 -2.306 1.00 25.23 C ATOM 17 CG1 ILE A 2 7.226 -1.464 -2.117 1.00 21.23 C ATOM 18 CG2 ILE A 2 5.782 -2.736 -3.768 1.00 41.34 C ATOM 19 CD1 ILE A 2 7.884 -1.343 -0.717 1.00 62.00 C ATOM 0 H ILE A 2 4.825 -0.783 -0.737 1.00 24.42 H new ATOM 0 HA ILE A 2 4.471 -3.581 -1.679 1.00 72.54 H new ATOM 0 HB ILE A 2 6.930 -3.591 -2.096 1.00 25.23 H new ATOM 0 HG12 ILE A 2 8.012 -1.488 -2.872 1.00 21.23 H new ATOM 0 HG13 ILE A 2 6.633 -0.569 -2.303 1.00 21.23 H new ATOM 0 HG21 ILE A 2 6.622 -2.688 -4.461 1.00 41.34 H new ATOM 0 HG22 ILE A 2 5.223 -3.656 -3.939 1.00 41.34 H new ATOM 0 HG23 ILE A 2 5.129 -1.879 -3.929 1.00 41.34 H new ATOM 0 HD11 ILE A 2 8.498 -0.443 -0.680 1.00 62.00 H new ATOM 0 HD12 ILE A 2 7.108 -1.284 0.046 1.00 62.00 H new ATOM 0 HD13 ILE A 2 8.509 -2.217 -0.532 1.00 62.00 H new ATOM 31 N GLY A 3 4.711 -2.777 1.116 1.00 10.20 N ATOM 32 CA GLY A 3 5.042 -3.090 2.500 1.00 22.03 C ATOM 33 C GLY A 3 4.042 -4.088 3.021 1.00 41.22 C ATOM 34 O GLY A 3 3.005 -4.251 2.394 1.00 21.42 O ATOM 0 H GLY A 3 3.849 -2.246 0.994 1.00 10.20 H new ATOM 0 HA2 GLY A 3 6.051 -3.497 2.565 1.00 22.03 H new ATOM 0 HA3 GLY A 3 5.024 -2.185 3.107 1.00 22.03 H new ATOM 38 N ASP A 4 4.350 -4.734 4.172 1.00 74.43 N ATOM 39 CA ASP A 4 3.440 -5.688 4.795 1.00 32.25 C ATOM 40 C ASP A 4 3.110 -5.270 6.225 1.00 53.52 C ATOM 41 O ASP A 4 2.592 -6.063 7.011 1.00 40.03 O ATOM 42 CB ASP A 4 4.053 -7.089 4.790 1.00 24.21 C ATOM 43 CG ASP A 4 3.498 -7.960 3.681 1.00 74.43 C ATOM 44 OD1 ASP A 4 3.577 -7.546 2.506 1.00 74.14 O ATOM 45 OD2 ASP A 4 2.983 -9.056 3.988 1.00 72.21 O ATOM 0 H ASP A 4 5.226 -4.602 4.677 1.00 74.43 H new ATOM 0 HA ASP A 4 2.516 -5.702 4.216 1.00 32.25 H new ATOM 0 HB2 ASP A 4 5.134 -7.009 4.678 1.00 24.21 H new ATOM 0 HB3 ASP A 4 3.866 -7.567 5.751 1.00 24.21 H new ATOM 50 N SER A 5 3.414 -4.018 6.555 1.00 72.43 N ATOM 51 CA SER A 5 3.154 -3.495 7.891 1.00 70.51 C ATOM 52 C SER A 5 1.667 -3.572 8.224 1.00 1.54 C ATOM 53 O SER A 5 0.880 -4.150 7.476 1.00 25.44 O ATOM 54 CB SER A 5 3.639 -2.049 7.999 1.00 41.54 C ATOM 55 OG SER A 5 4.340 -1.835 9.212 1.00 53.54 O ATOM 0 H SER A 5 3.840 -3.348 5.915 1.00 72.43 H new ATOM 0 HA SER A 5 3.701 -4.108 8.607 1.00 70.51 H new ATOM 0 HB2 SER A 5 4.288 -1.816 7.155 1.00 41.54 H new ATOM 0 HB3 SER A 5 2.787 -1.371 7.943 1.00 41.54 H new ATOM 0 HG SER A 5 4.641 -0.903 9.256 1.00 53.54 H new ATOM 61 N GLY A 6 1.289 -2.982 9.355 1.00 45.43 N ATOM 62 CA GLY A 6 -0.101 -2.993 9.769 1.00 73.42 C ATOM 63 C GLY A 6 -0.824 -1.710 9.411 1.00 42.13 C ATOM 64 O GLY A 6 -1.973 -1.505 9.805 1.00 43.52 O ATOM 0 H GLY A 6 1.922 -2.497 9.991 1.00 45.43 H new ATOM 0 HA2 GLY A 6 -0.610 -3.836 9.300 1.00 73.42 H new ATOM 0 HA3 GLY A 6 -0.154 -3.148 10.847 1.00 73.42 H new ATOM 68 N LEU A 7 -0.226 -0.772 8.636 1.00 12.43 N ATOM 69 CA LEU A 7 -0.868 0.509 8.323 1.00 25.40 C ATOM 70 C LEU A 7 -1.225 0.458 6.851 1.00 0.23 C ATOM 71 O LEU A 7 -0.348 0.691 6.034 1.00 70.24 O ATOM 72 CB LEU A 7 0.151 1.635 8.677 1.00 14.44 C ATOM 73 CG LEU A 7 -0.428 3.080 8.779 1.00 54.40 C ATOM 74 CD1 LEU A 7 -1.202 3.502 7.504 1.00 44.13 C ATOM 75 CD2 LEU A 7 -1.310 3.290 10.043 1.00 20.13 C ATOM 0 H LEU A 7 0.699 -0.887 8.221 1.00 12.43 H new ATOM 0 HA LEU A 7 -1.779 0.706 8.888 1.00 25.40 H new ATOM 0 HB2 LEU A 7 0.620 1.386 9.629 1.00 14.44 H new ATOM 0 HB3 LEU A 7 0.939 1.634 7.923 1.00 14.44 H new ATOM 0 HG LEU A 7 0.442 3.730 8.873 1.00 54.40 H new ATOM 0 HD11 LEU A 7 -1.583 4.515 7.629 1.00 44.13 H new ATOM 0 HD12 LEU A 7 -0.533 3.469 6.644 1.00 44.13 H new ATOM 0 HD13 LEU A 7 -2.035 2.818 7.341 1.00 44.13 H new ATOM 0 HD21 LEU A 7 -1.684 4.314 10.059 1.00 20.13 H new ATOM 0 HD22 LEU A 7 -2.151 2.596 10.019 1.00 20.13 H new ATOM 0 HD23 LEU A 7 -0.714 3.107 10.937 1.00 20.13 H new ATOM 87 N ARG A 8 -2.488 0.133 6.476 1.00 61.03 N ATOM 88 CA ARG A 8 -2.811 -0.011 5.055 1.00 44.34 C ATOM 89 C ARG A 8 -2.448 1.245 4.298 1.00 22.34 C ATOM 90 O ARG A 8 -2.519 2.316 4.880 1.00 51.41 O ATOM 91 CB ARG A 8 -4.296 -0.378 4.770 1.00 72.15 C ATOM 92 CG ARG A 8 -4.586 -1.875 5.069 1.00 22.54 C ATOM 93 CD ARG A 8 -6.090 -2.238 4.925 1.00 51.53 C ATOM 94 NE ARG A 8 -6.821 -1.904 6.151 1.00 21.01 N ATOM 95 CZ ARG A 8 -6.793 -2.636 7.249 1.00 54.01 C ATOM 96 NH1 ARG A 8 -6.080 -3.734 7.372 1.00 0.34 N ATOM 97 NH2 ARG A 8 -7.514 -2.250 8.279 1.00 34.44 N ATOM 0 H ARG A 8 -3.265 -0.027 7.118 1.00 61.03 H new ATOM 0 HA ARG A 8 -2.212 -0.853 4.708 1.00 44.34 H new ATOM 0 HB2 ARG A 8 -4.949 0.248 5.379 1.00 72.15 H new ATOM 0 HB3 ARG A 8 -4.530 -0.163 3.727 1.00 72.15 H new ATOM 0 HG2 ARG A 8 -4.001 -2.496 4.391 1.00 22.54 H new ATOM 0 HG3 ARG A 8 -4.256 -2.109 6.081 1.00 22.54 H new ATOM 0 HD2 ARG A 8 -6.520 -1.700 4.081 1.00 51.53 H new ATOM 0 HD3 ARG A 8 -6.194 -3.302 4.711 1.00 51.53 H new ATOM 0 HE ARG A 8 -7.385 -1.054 6.156 1.00 21.01 H new ATOM 0 HH11 ARG A 8 -5.509 -4.061 6.593 1.00 0.34 H new ATOM 0 HH12 ARG A 8 -6.098 -4.259 8.246 1.00 0.34 H new ATOM 0 HH21 ARG A 8 -8.078 -1.402 8.218 1.00 34.44 H new ATOM 0 HH22 ARG A 8 -7.509 -2.798 9.139 1.00 34.44 H new ATOM 111 N GLU A 9 -2.053 1.143 3.006 1.00 70.24 N ATOM 112 CA GLU A 9 -1.677 2.348 2.273 1.00 62.44 C ATOM 113 C GLU A 9 -2.925 3.158 2.015 1.00 32.14 C ATOM 114 O GLU A 9 -2.892 4.363 2.208 1.00 61.30 O ATOM 115 CB GLU A 9 -1.002 2.113 0.893 1.00 73.53 C ATOM 116 CG GLU A 9 0.314 1.290 0.964 1.00 2.31 C ATOM 117 CD GLU A 9 0.941 1.115 -0.402 1.00 14.43 C ATOM 118 OE1 GLU A 9 0.543 1.803 -1.329 1.00 2.14 O ATOM 0 H GLU A 9 -1.992 0.272 2.479 1.00 70.24 H new ATOM 0 HA GLU A 9 -0.941 2.847 2.904 1.00 62.44 H new ATOM 0 HB2 GLU A 9 -1.706 1.598 0.239 1.00 73.53 H new ATOM 0 HB3 GLU A 9 -0.790 3.079 0.435 1.00 73.53 H new ATOM 0 HG2 GLU A 9 1.020 1.790 1.627 1.00 2.31 H new ATOM 0 HG3 GLU A 9 0.108 0.311 1.398 1.00 2.31 H new ATOM 125 N SER A 10 -4.021 2.494 1.572 1.00 73.41 N ATOM 126 CA SER A 10 -5.250 3.202 1.222 1.00 4.31 C ATOM 127 C SER A 10 -6.442 2.475 1.797 1.00 1.44 C ATOM 128 O SER A 10 -6.322 1.303 2.121 1.00 15.31 O ATOM 129 CB SER A 10 -5.395 3.322 -0.318 1.00 4.43 C ATOM 130 OG SER A 10 -5.445 2.038 -0.962 1.00 4.12 O ATOM 0 H SER A 10 -4.067 1.482 1.454 1.00 73.41 H new ATOM 0 HA SER A 10 -5.203 4.206 1.643 1.00 4.31 H new ATOM 0 HB2 SER A 10 -6.302 3.880 -0.553 1.00 4.43 H new ATOM 0 HB3 SER A 10 -4.557 3.894 -0.716 1.00 4.43 H new ATOM 0 HG SER A 10 -5.538 2.161 -1.930 1.00 4.12 H new ATOM 136 N MET A 11 -7.597 3.166 1.939 1.00 41.31 N ATOM 137 CA MET A 11 -8.761 2.531 2.552 1.00 4.23 C ATOM 138 C MET A 11 -9.208 1.312 1.776 1.00 11.22 C ATOM 139 O MET A 11 -9.619 0.346 2.399 1.00 3.14 O ATOM 140 CB MET A 11 -9.949 3.524 2.728 1.00 65.45 C ATOM 141 CG MET A 11 -10.573 4.016 1.395 1.00 65.22 C ATOM 142 SD MET A 11 -11.894 5.213 1.786 1.00 44.10 S ATOM 143 CE MET A 11 -12.325 5.796 0.117 1.00 53.23 C ATOM 0 H MET A 11 -7.736 4.133 1.644 1.00 41.31 H new ATOM 0 HA MET A 11 -8.445 2.209 3.544 1.00 4.23 H new ATOM 0 HB2 MET A 11 -10.725 3.042 3.323 1.00 65.45 H new ATOM 0 HB3 MET A 11 -9.604 4.389 3.295 1.00 65.45 H new ATOM 0 HG2 MET A 11 -9.812 4.482 0.769 1.00 65.22 H new ATOM 0 HG3 MET A 11 -10.978 3.175 0.832 1.00 65.22 H new ATOM 0 HE1 MET A 11 -13.122 6.536 0.185 1.00 53.23 H new ATOM 0 HE2 MET A 11 -11.449 6.248 -0.348 1.00 53.23 H new ATOM 0 HE3 MET A 11 -12.663 4.954 -0.487 1.00 53.23 H new ATOM 153 N SER A 12 -9.154 1.338 0.423 1.00 14.33 N ATOM 154 CA SER A 12 -9.708 0.231 -0.357 1.00 4.45 C ATOM 155 C SER A 12 -8.750 -0.934 -0.481 1.00 43.30 C ATOM 156 O SER A 12 -9.145 -2.052 -0.185 1.00 4.32 O ATOM 157 CB SER A 12 -10.157 0.673 -1.778 1.00 25.21 C ATOM 158 OG SER A 12 -9.062 1.006 -2.649 1.00 5.22 O ATOM 0 H SER A 12 -8.744 2.093 -0.127 1.00 14.33 H new ATOM 0 HA SER A 12 -10.583 -0.097 0.204 1.00 4.45 H new ATOM 0 HB2 SER A 12 -10.741 -0.128 -2.231 1.00 25.21 H new ATOM 0 HB3 SER A 12 -10.816 1.537 -1.690 1.00 25.21 H new ATOM 0 HG SER A 12 -9.410 1.273 -3.525 1.00 5.22 H new ATOM 164 N SER A 13 -7.497 -0.712 -0.941 1.00 3.45 N ATOM 165 CA SER A 13 -6.622 -1.845 -1.257 1.00 21.14 C ATOM 166 C SER A 13 -6.149 -2.548 -0.004 1.00 11.14 C ATOM 167 O SER A 13 -6.443 -2.074 1.082 1.00 62.13 O ATOM 168 CB SER A 13 -5.404 -1.389 -2.104 1.00 30.52 C ATOM 169 OG SER A 13 -4.652 -2.498 -2.625 1.00 73.33 O ATOM 0 H SER A 13 -7.088 0.209 -1.095 1.00 3.45 H new ATOM 0 HA SER A 13 -7.210 -2.552 -1.842 1.00 21.14 H new ATOM 0 HB2 SER A 13 -5.751 -0.769 -2.930 1.00 30.52 H new ATOM 0 HB3 SER A 13 -4.751 -0.767 -1.491 1.00 30.52 H new ATOM 0 HG SER A 13 -3.897 -2.162 -3.152 1.00 73.33 H new ATOM 175 N GLN A 14 -5.414 -3.679 -0.155 1.00 13.31 N ATOM 176 CA GLN A 14 -4.935 -4.451 0.991 1.00 33.12 C ATOM 177 C GLN A 14 -3.421 -4.496 0.953 1.00 33.04 C ATOM 178 O GLN A 14 -2.852 -5.567 1.095 1.00 32.04 O ATOM 179 CB GLN A 14 -5.544 -5.880 0.922 1.00 73.32 C ATOM 180 CG GLN A 14 -7.094 -5.856 0.869 1.00 12.02 C ATOM 181 CD GLN A 14 -7.627 -7.257 0.674 1.00 60.30 C ATOM 182 OE1 GLN A 14 -8.098 -7.570 -0.409 1.00 25.45 O ATOM 183 NE2 GLN A 14 -7.560 -8.131 1.703 1.00 25.23 N ATOM 0 H GLN A 14 -5.148 -4.065 -1.061 1.00 13.31 H new ATOM 0 HA GLN A 14 -5.243 -3.988 1.929 1.00 33.12 H new ATOM 0 HB2 GLN A 14 -5.160 -6.394 0.041 1.00 73.32 H new ATOM 0 HB3 GLN A 14 -5.221 -6.453 1.791 1.00 73.32 H new ATOM 0 HG2 GLN A 14 -7.491 -5.432 1.791 1.00 12.02 H new ATOM 0 HG3 GLN A 14 -7.428 -5.214 0.054 1.00 12.02 H new ATOM 0 HE21 GLN A 14 -7.161 -7.839 2.595 1.00 25.23 H new ATOM 0 HE22 GLN A 14 -7.909 -9.083 1.587 1.00 25.23 H new ATOM 192 N THR A 15 -2.762 -3.329 0.765 1.00 22.05 N ATOM 193 CA THR A 15 -1.297 -3.260 0.756 1.00 22.24 C ATOM 194 C THR A 15 -0.892 -2.323 1.869 1.00 41.53 C ATOM 195 O THR A 15 -1.773 -1.657 2.387 1.00 71.45 O ATOM 196 CB THR A 15 -0.744 -2.814 -0.630 1.00 64.03 C ATOM 197 OG1 THR A 15 0.687 -2.659 -0.596 1.00 30.35 O ATOM 198 CG2 THR A 15 -1.348 -1.470 -1.105 1.00 23.11 C ATOM 0 H THR A 15 -3.225 -2.432 0.619 1.00 22.05 H new ATOM 0 HA THR A 15 -0.866 -4.247 0.924 1.00 22.24 H new ATOM 0 HB THR A 15 -1.029 -3.604 -1.325 1.00 64.03 H new ATOM 0 HG1 THR A 15 1.034 -2.623 -1.512 1.00 30.35 H new ATOM 0 HG21 THR A 15 -0.929 -1.206 -2.076 1.00 23.11 H new ATOM 0 HG22 THR A 15 -2.430 -1.568 -1.192 1.00 23.11 H new ATOM 0 HG23 THR A 15 -1.111 -0.689 -0.383 1.00 23.11 H new ATOM 206 N TYR A 16 0.404 -2.264 2.260 1.00 13.34 N ATOM 207 CA TYR A 16 0.819 -1.451 3.404 1.00 24.34 C ATOM 208 C TYR A 16 2.073 -0.687 3.038 1.00 54.23 C ATOM 209 O TYR A 16 2.725 -1.081 2.085 1.00 51.11 O ATOM 210 CB TYR A 16 1.069 -2.382 4.617 1.00 41.44 C ATOM 211 CG TYR A 16 -0.139 -3.293 4.894 1.00 54.45 C ATOM 212 CD1 TYR A 16 -0.371 -4.433 4.115 1.00 44.42 C ATOM 213 CD2 TYR A 16 -1.019 -3.012 5.943 1.00 52.33 C ATOM 214 CE1 TYR A 16 -1.476 -5.254 4.360 1.00 71.35 C ATOM 215 CE2 TYR A 16 -2.076 -3.872 6.243 1.00 21.01 C ATOM 216 CZ TYR A 16 -2.332 -4.982 5.434 1.00 53.00 C ATOM 217 OH TYR A 16 -3.434 -5.795 5.716 1.00 51.45 O ATOM 0 H TYR A 16 1.163 -2.766 1.800 1.00 13.34 H new ATOM 0 HA TYR A 16 0.042 -0.734 3.669 1.00 24.34 H new ATOM 0 HB2 TYR A 16 1.951 -2.994 4.430 1.00 41.44 H new ATOM 0 HB3 TYR A 16 1.281 -1.780 5.500 1.00 41.44 H new ATOM 0 HD1 TYR A 16 0.311 -4.681 3.316 1.00 44.42 H new ATOM 0 HD2 TYR A 16 -0.879 -2.116 6.530 1.00 52.33 H new ATOM 0 HE1 TYR A 16 -1.670 -6.101 3.719 1.00 71.35 H new ATOM 0 HE2 TYR A 16 -2.699 -3.679 7.104 1.00 21.01 H new ATOM 0 HH TYR A 16 -3.907 -5.445 6.500 1.00 51.45 H new ATOM 227 N TRP A 17 2.427 0.401 3.763 1.00 13.20 N ATOM 228 CA TRP A 17 3.667 1.121 3.455 1.00 31.22 C ATOM 229 C TRP A 17 4.813 0.379 4.110 1.00 0.11 C ATOM 230 O TRP A 17 4.545 -0.247 5.123 1.00 4.04 O ATOM 231 CB TRP A 17 3.630 2.576 3.998 1.00 45.34 C ATOM 232 CG TRP A 17 2.639 3.435 3.255 1.00 33.34 C ATOM 233 CD1 TRP A 17 1.508 3.972 3.741 1.00 45.21 C ATOM 234 CD2 TRP A 17 2.741 3.869 1.813 1.00 15.32 C ATOM 235 NE1 TRP A 17 0.913 4.666 2.804 1.00 42.52 N ATOM 236 CE2 TRP A 17 1.595 4.622 1.644 1.00 1.11 C ATOM 237 CE3 TRP A 17 3.651 3.678 0.775 1.00 15.13 C ATOM 238 CZ2 TRP A 17 1.271 5.208 0.421 1.00 33.50 C ATOM 239 CZ3 TRP A 17 3.358 4.288 -0.451 1.00 32.51 C ATOM 240 CH2 TRP A 17 2.177 5.025 -0.632 1.00 61.13 C ATOM 0 H TRP A 17 1.886 0.783 4.539 1.00 13.20 H new ATOM 0 HA TRP A 17 3.790 1.169 2.373 1.00 31.22 H new ATOM 0 HB2 TRP A 17 3.373 2.560 5.057 1.00 45.34 H new ATOM 0 HB3 TRP A 17 4.623 3.018 3.918 1.00 45.34 H new ATOM 0 HD1 TRP A 17 1.145 3.850 4.751 1.00 45.21 H new ATOM 0 HE1 TRP A 17 0.040 5.177 2.936 1.00 42.52 H new ATOM 0 HE3 TRP A 17 4.544 3.085 0.910 1.00 15.13 H new ATOM 0 HZ2 TRP A 17 0.363 5.777 0.291 1.00 33.50 H new ATOM 0 HZ3 TRP A 17 4.053 4.190 -1.272 1.00 32.51 H new ATOM 0 HH2 TRP A 17 1.963 5.458 -1.598 1.00 61.13 H new ATOM 251 N PRO A 18 6.080 0.392 3.615 1.00 44.10 N ATOM 252 CA PRO A 18 7.138 -0.337 4.303 1.00 64.24 C ATOM 253 C PRO A 18 7.522 0.430 5.544 1.00 60.31 C ATOM 254 O PRO A 18 8.567 1.056 5.625 1.00 3.30 O ATOM 255 CB PRO A 18 8.223 -0.343 3.197 1.00 10.42 C ATOM 256 CG PRO A 18 7.990 0.996 2.462 1.00 61.20 C ATOM 257 CD PRO A 18 6.448 1.109 2.400 1.00 3.50 C ATOM 0 HA PRO A 18 6.910 -1.339 4.665 1.00 64.24 H new ATOM 0 HB2 PRO A 18 9.227 -0.401 3.619 1.00 10.42 H new ATOM 0 HB3 PRO A 18 8.109 -1.195 2.527 1.00 10.42 H new ATOM 0 HG2 PRO A 18 8.433 1.833 3.002 1.00 61.20 H new ATOM 0 HG3 PRO A 18 8.433 0.990 1.466 1.00 61.20 H new ATOM 0 HD2 PRO A 18 6.107 2.144 2.410 1.00 3.50 H new ATOM 0 HD3 PRO A 18 6.034 0.646 1.504 1.00 3.50 H new TER 265 PRO A 18