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 162:sc= 0.304 USER MOD Single : A 1 SER OG : rot -104:sc= 0.698 USER MOD Single : A 5 SER OG : rot 112:sc= 0.996 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= -0.0565 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 1.815 0.226 -0.666 1.00 61.42 N ATOM 2 CA SER A 1 2.406 0.027 -1.990 1.00 71.42 C ATOM 3 C SER A 1 3.101 -1.317 -2.080 1.00 0.23 C ATOM 4 O SER A 1 2.601 -2.203 -2.756 1.00 14.33 O ATOM 5 CB SER A 1 3.410 1.168 -2.306 1.00 1.33 C ATOM 6 OG SER A 1 4.402 1.216 -1.268 1.00 13.11 O ATOM 0 H3 SER A 1 1.346 1.153 -0.631 1.00 61.42 H new ATOM 0 HA SER A 1 1.602 0.045 -2.726 1.00 71.42 H new ATOM 0 HB2 SER A 1 3.884 0.996 -3.272 1.00 1.33 H new ATOM 0 HB3 SER A 1 2.887 2.122 -2.372 1.00 1.33 H new ATOM 0 HG SER A 1 4.222 1.978 -0.678 1.00 13.11 H new ATOM 12 N ILE A 2 4.267 -1.467 -1.408 1.00 11.23 N ATOM 13 CA ILE A 2 5.012 -2.726 -1.443 1.00 21.35 C ATOM 14 C ILE A 2 5.426 -3.124 -0.045 1.00 0.41 C ATOM 15 O ILE A 2 6.455 -3.761 0.116 1.00 14.44 O ATOM 16 CB ILE A 2 6.193 -2.638 -2.459 1.00 73.23 C ATOM 17 CG1 ILE A 2 7.092 -1.376 -2.274 1.00 55.12 C ATOM 18 CG2 ILE A 2 5.642 -2.652 -3.914 1.00 75.50 C ATOM 19 CD1 ILE A 2 7.774 -1.257 -0.885 1.00 41.13 C ATOM 0 H ILE A 2 4.699 -0.735 -0.844 1.00 11.23 H new ATOM 0 HA ILE A 2 4.371 -3.528 -1.809 1.00 21.35 H new ATOM 0 HB ILE A 2 6.820 -3.509 -2.265 1.00 73.23 H new ATOM 0 HG12 ILE A 2 7.865 -1.383 -3.043 1.00 55.12 H new ATOM 0 HG13 ILE A 2 6.484 -0.487 -2.441 1.00 55.12 H new ATOM 0 HG21 ILE A 2 6.472 -2.590 -4.618 1.00 75.50 H new ATOM 0 HG22 ILE A 2 5.089 -3.576 -4.085 1.00 75.50 H new ATOM 0 HG23 ILE A 2 4.978 -1.800 -4.060 1.00 75.50 H new ATOM 0 HD11 ILE A 2 8.377 -0.349 -0.852 1.00 41.13 H new ATOM 0 HD12 ILE A 2 7.011 -1.214 -0.108 1.00 41.13 H new ATOM 0 HD13 ILE A 2 8.414 -2.124 -0.718 1.00 41.13 H new ATOM 31 N GLY A 3 4.620 -2.759 0.980 1.00 62.43 N ATOM 32 CA GLY A 3 4.967 -3.072 2.361 1.00 45.53 C ATOM 33 C GLY A 3 3.978 -4.071 2.898 1.00 33.34 C ATOM 34 O GLY A 3 2.937 -4.243 2.279 1.00 32.50 O ATOM 0 H GLY A 3 3.740 -2.255 0.866 1.00 62.43 H new ATOM 0 HA2 GLY A 3 5.978 -3.477 2.413 1.00 45.53 H new ATOM 0 HA3 GLY A 3 4.955 -2.166 2.967 1.00 45.53 H new ATOM 38 N ASP A 4 4.299 -4.710 4.049 1.00 53.12 N ATOM 39 CA ASP A 4 3.400 -5.671 4.678 1.00 1.43 C ATOM 40 C ASP A 4 3.086 -5.261 6.114 1.00 51.02 C ATOM 41 O ASP A 4 2.581 -6.061 6.902 1.00 51.33 O ATOM 42 CB ASP A 4 4.019 -7.069 4.658 1.00 73.23 C ATOM 43 CG ASP A 4 3.701 -7.824 3.382 1.00 71.10 C ATOM 44 OD1 ASP A 4 2.579 -7.659 2.858 1.00 2.30 O ATOM 45 OD2 ASP A 4 4.574 -8.580 2.907 1.00 41.40 O ATOM 0 H ASP A 4 5.176 -4.568 4.550 1.00 53.12 H new ATOM 0 HA ASP A 4 2.469 -5.686 4.111 1.00 1.43 H new ATOM 0 HB2 ASP A 4 5.100 -6.986 4.768 1.00 73.23 H new ATOM 0 HB3 ASP A 4 3.654 -7.637 5.514 1.00 73.23 H new ATOM 50 N SER A 5 3.389 -4.010 6.447 1.00 62.41 N ATOM 51 CA SER A 5 3.144 -3.496 7.789 1.00 13.10 C ATOM 52 C SER A 5 1.661 -3.578 8.140 1.00 62.42 C ATOM 53 O SER A 5 0.867 -4.155 7.398 1.00 43.14 O ATOM 54 CB SER A 5 3.626 -2.048 7.899 1.00 14.00 C ATOM 55 OG SER A 5 4.910 -1.892 7.320 1.00 74.41 O ATOM 0 H SER A 5 3.804 -3.334 5.806 1.00 62.41 H new ATOM 0 HA SER A 5 3.701 -4.112 8.495 1.00 13.10 H new ATOM 0 HB2 SER A 5 2.917 -1.387 7.402 1.00 14.00 H new ATOM 0 HB3 SER A 5 3.658 -1.751 8.947 1.00 14.00 H new ATOM 0 HG SER A 5 4.841 -1.337 6.515 1.00 74.41 H new ATOM 61 N GLY A 6 1.295 -2.997 9.278 1.00 5.13 N ATOM 62 CA GLY A 6 -0.090 -3.016 9.709 1.00 52.50 C ATOM 63 C GLY A 6 -0.821 -1.732 9.368 1.00 43.12 C ATOM 64 O GLY A 6 -1.965 -1.532 9.778 1.00 3.22 O ATOM 0 H GLY A 6 1.933 -2.513 9.909 1.00 5.13 H new ATOM 0 HA2 GLY A 6 -0.601 -3.857 9.241 1.00 52.50 H new ATOM 0 HA3 GLY A 6 -0.130 -3.178 10.786 1.00 52.50 H new ATOM 68 N LEU A 7 -0.198 -0.798 8.602 1.00 13.45 N ATOM 69 CA LEU A 7 -0.845 0.462 8.219 1.00 13.32 C ATOM 70 C LEU A 7 -1.218 0.348 6.758 1.00 1.43 C ATOM 71 O LEU A 7 -0.330 0.475 5.930 1.00 13.34 O ATOM 72 CB LEU A 7 0.153 1.640 8.422 1.00 4.25 C ATOM 73 CG LEU A 7 0.386 1.954 9.935 1.00 71.23 C ATOM 74 CD1 LEU A 7 1.898 2.089 10.265 1.00 43.02 C ATOM 75 CD2 LEU A 7 -0.372 3.245 10.358 1.00 73.10 C ATOM 0 H LEU A 7 0.751 -0.904 8.243 1.00 13.45 H new ATOM 0 HA LEU A 7 -1.729 0.650 8.828 1.00 13.32 H new ATOM 0 HB2 LEU A 7 1.105 1.394 7.952 1.00 4.25 H new ATOM 0 HB3 LEU A 7 -0.229 2.530 7.922 1.00 4.25 H new ATOM 0 HG LEU A 7 -0.010 1.113 10.504 1.00 71.23 H new ATOM 0 HD11 LEU A 7 2.021 2.307 11.326 1.00 43.02 H new ATOM 0 HD12 LEU A 7 2.407 1.156 10.025 1.00 43.02 H new ATOM 0 HD13 LEU A 7 2.328 2.899 9.676 1.00 43.02 H new ATOM 0 HD21 LEU A 7 -0.194 3.442 11.415 1.00 73.10 H new ATOM 0 HD22 LEU A 7 -0.014 4.088 9.767 1.00 73.10 H new ATOM 0 HD23 LEU A 7 -1.441 3.111 10.189 1.00 73.10 H new ATOM 87 N ARG A 8 -2.503 0.098 6.405 1.00 14.42 N ATOM 88 CA ARG A 8 -2.844 -0.064 4.992 1.00 3.31 C ATOM 89 C ARG A 8 -2.470 1.197 4.249 1.00 74.24 C ATOM 90 O ARG A 8 -2.495 2.254 4.861 1.00 33.04 O ATOM 91 CB ARG A 8 -4.339 -0.402 4.731 1.00 62.40 C ATOM 92 CG ARG A 8 -4.695 -1.829 5.235 1.00 5.12 C ATOM 93 CD ARG A 8 -6.205 -2.165 5.092 1.00 35.50 C ATOM 94 NE ARG A 8 -7.048 -1.407 6.024 1.00 54.22 N ATOM 95 CZ ARG A 8 -8.353 -1.567 6.116 1.00 32.24 C ATOM 96 NH1 ARG A 8 -9.023 -2.418 5.372 1.00 73.21 N ATOM 97 NH2 ARG A 8 -9.015 -0.845 6.993 1.00 53.34 N ATOM 0 H ARG A 8 -3.283 0.009 7.057 1.00 14.42 H new ATOM 0 HA ARG A 8 -2.277 -0.922 4.631 1.00 3.31 H new ATOM 0 HB2 ARG A 8 -4.972 0.331 5.232 1.00 62.40 H new ATOM 0 HB3 ARG A 8 -4.549 -0.328 3.664 1.00 62.40 H new ATOM 0 HG2 ARG A 8 -4.111 -2.561 4.677 1.00 5.12 H new ATOM 0 HG3 ARG A 8 -4.406 -1.921 6.282 1.00 5.12 H new ATOM 0 HD2 ARG A 8 -6.523 -1.957 4.070 1.00 35.50 H new ATOM 0 HD3 ARG A 8 -6.353 -3.232 5.261 1.00 35.50 H new ATOM 0 HE ARG A 8 -6.601 -0.721 6.632 1.00 54.22 H new ATOM 0 HH11 ARG A 8 -8.533 -2.991 4.686 1.00 73.21 H new ATOM 0 HH12 ARG A 8 -10.033 -2.505 5.481 1.00 73.21 H new ATOM 0 HH21 ARG A 8 -8.518 -0.179 7.584 1.00 53.34 H new ATOM 0 HH22 ARG A 8 -10.025 -0.951 7.082 1.00 53.34 H new ATOM 111 N GLU A 9 -2.114 1.119 2.945 1.00 15.30 N ATOM 112 CA GLU A 9 -1.744 2.336 2.229 1.00 62.21 C ATOM 113 C GLU A 9 -2.992 3.158 2.013 1.00 72.54 C ATOM 114 O GLU A 9 -2.948 4.360 2.224 1.00 32.44 O ATOM 115 CB GLU A 9 -1.093 2.123 0.835 1.00 41.21 C ATOM 116 CG GLU A 9 0.225 1.303 0.883 1.00 75.30 C ATOM 117 CD GLU A 9 0.831 1.141 -0.493 1.00 60.42 C ATOM 118 OE1 GLU A 9 0.414 1.830 -1.410 1.00 22.33 O ATOM 0 H GLU A 9 -2.079 0.260 2.397 1.00 15.30 H new ATOM 0 HA GLU A 9 -0.993 2.820 2.854 1.00 62.21 H new ATOM 0 HB2 GLU A 9 -1.804 1.614 0.185 1.00 41.21 H new ATOM 0 HB3 GLU A 9 -0.890 3.095 0.386 1.00 41.21 H new ATOM 0 HG2 GLU A 9 0.939 1.800 1.539 1.00 75.30 H new ATOM 0 HG3 GLU A 9 0.027 0.321 1.312 1.00 75.30 H new ATOM 125 N SER A 10 -4.101 2.508 1.584 1.00 72.33 N ATOM 126 CA SER A 10 -5.334 3.228 1.276 1.00 44.11 C ATOM 127 C SER A 10 -6.519 2.490 1.851 1.00 54.00 C ATOM 128 O SER A 10 -6.390 1.316 2.163 1.00 20.41 O ATOM 129 CB SER A 10 -5.499 3.381 -0.260 1.00 52.12 C ATOM 130 OG SER A 10 -5.623 2.113 -0.925 1.00 1.14 O ATOM 0 H SER A 10 -4.155 1.498 1.449 1.00 72.33 H new ATOM 0 HA SER A 10 -5.281 4.221 1.723 1.00 44.11 H new ATOM 0 HB2 SER A 10 -6.381 3.986 -0.470 1.00 52.12 H new ATOM 0 HB3 SER A 10 -4.640 3.918 -0.664 1.00 52.12 H new ATOM 0 HG SER A 10 -5.726 2.258 -1.889 1.00 1.14 H new ATOM 136 N MET A 11 -7.680 3.171 2.002 1.00 3.31 N ATOM 137 CA MET A 11 -8.841 2.519 2.600 1.00 22.34 C ATOM 138 C MET A 11 -9.249 1.279 1.834 1.00 53.42 C ATOM 139 O MET A 11 -9.681 0.325 2.462 1.00 54.23 O ATOM 140 CB MET A 11 -10.071 3.475 2.693 1.00 63.41 C ATOM 141 CG MET A 11 -10.640 3.894 1.309 1.00 64.34 C ATOM 142 SD MET A 11 -12.144 4.900 1.533 1.00 13.32 S ATOM 143 CE MET A 11 -12.782 4.873 -0.174 1.00 62.14 C ATOM 0 H MET A 11 -7.824 4.142 1.724 1.00 3.31 H new ATOM 0 HA MET A 11 -8.533 2.237 3.607 1.00 22.34 H new ATOM 0 HB2 MET A 11 -10.858 2.986 3.267 1.00 63.41 H new ATOM 0 HB3 MET A 11 -9.784 4.370 3.244 1.00 63.41 H new ATOM 0 HG2 MET A 11 -9.892 4.461 0.756 1.00 64.34 H new ATOM 0 HG3 MET A 11 -10.870 3.008 0.717 1.00 64.34 H new ATOM 0 HE1 MET A 11 -13.708 5.445 -0.225 1.00 62.14 H new ATOM 0 HE2 MET A 11 -12.045 5.315 -0.845 1.00 62.14 H new ATOM 0 HE3 MET A 11 -12.975 3.843 -0.474 1.00 62.14 H new ATOM 153 N SER A 12 -9.154 1.281 0.483 1.00 35.43 N ATOM 154 CA SER A 12 -9.766 0.206 -0.298 1.00 42.21 C ATOM 155 C SER A 12 -8.831 -0.969 -0.475 1.00 54.40 C ATOM 156 O SER A 12 -9.225 -2.085 -0.174 1.00 43.13 O ATOM 157 CB SER A 12 -10.220 0.727 -1.686 1.00 12.10 C ATOM 158 OG SER A 12 -10.897 -0.330 -2.387 1.00 61.24 O ATOM 0 H SER A 12 -8.674 1.995 -0.065 1.00 35.43 H new ATOM 0 HA SER A 12 -10.636 -0.138 0.262 1.00 42.21 H new ATOM 0 HB2 SER A 12 -10.883 1.584 -1.567 1.00 12.10 H new ATOM 0 HB3 SER A 12 -9.358 1.067 -2.260 1.00 12.10 H new ATOM 0 HG SER A 12 -11.188 -0.006 -3.265 1.00 61.24 H new ATOM 164 N SER A 13 -7.595 -0.750 -0.981 1.00 73.22 N ATOM 165 CA SER A 13 -6.722 -1.885 -1.285 1.00 43.05 C ATOM 166 C SER A 13 -6.224 -2.527 -0.010 1.00 62.24 C ATOM 167 O SER A 13 -6.444 -1.963 1.050 1.00 12.30 O ATOM 168 CB SER A 13 -5.518 -1.441 -2.156 1.00 72.11 C ATOM 169 OG SER A 13 -4.741 -2.560 -2.615 1.00 44.42 O ATOM 0 H SER A 13 -7.199 0.169 -1.178 1.00 73.22 H new ATOM 0 HA SER A 13 -7.306 -2.615 -1.846 1.00 43.05 H new ATOM 0 HB2 SER A 13 -5.881 -0.876 -3.014 1.00 72.11 H new ATOM 0 HB3 SER A 13 -4.881 -0.770 -1.579 1.00 72.11 H new ATOM 0 HG SER A 13 -3.994 -2.237 -3.161 1.00 44.42 H new ATOM 175 N GLN A 14 -5.549 -3.700 -0.111 1.00 12.20 N ATOM 176 CA GLN A 14 -5.022 -4.382 1.070 1.00 25.53 C ATOM 177 C GLN A 14 -3.514 -4.460 0.939 1.00 75.43 C ATOM 178 O GLN A 14 -2.953 -5.539 1.052 1.00 41.41 O ATOM 179 CB GLN A 14 -5.681 -5.786 1.175 1.00 51.34 C ATOM 180 CG GLN A 14 -5.491 -6.416 2.582 1.00 13.22 C ATOM 181 CD GLN A 14 -5.749 -7.905 2.528 1.00 24.21 C ATOM 182 OE1 GLN A 14 -6.835 -8.337 2.883 1.00 52.15 O ATOM 183 NE2 GLN A 14 -4.760 -8.712 2.078 1.00 5.42 N ATOM 0 H GLN A 14 -5.365 -4.178 -0.993 1.00 12.20 H new ATOM 0 HA GLN A 14 -5.256 -3.841 1.987 1.00 25.53 H new ATOM 0 HB2 GLN A 14 -6.746 -5.704 0.956 1.00 51.34 H new ATOM 0 HB3 GLN A 14 -5.250 -6.446 0.422 1.00 51.34 H new ATOM 0 HG2 GLN A 14 -4.478 -6.228 2.939 1.00 13.22 H new ATOM 0 HG3 GLN A 14 -6.171 -5.947 3.293 1.00 13.22 H new ATOM 0 HE21 GLN A 14 -3.867 -8.312 1.791 1.00 5.42 H new ATOM 0 HE22 GLN A 14 -4.908 -9.720 2.026 1.00 5.42 H new ATOM 192 N THR A 15 -2.853 -3.303 0.703 1.00 24.52 N ATOM 193 CA THR A 15 -1.388 -3.246 0.656 1.00 65.30 C ATOM 194 C THR A 15 -0.967 -2.318 1.772 1.00 60.13 C ATOM 195 O THR A 15 -1.843 -1.649 2.296 1.00 32.43 O ATOM 196 CB THR A 15 -0.854 -2.789 -0.735 1.00 45.34 C ATOM 197 OG1 THR A 15 0.577 -2.636 -0.729 1.00 63.43 O ATOM 198 CG2 THR A 15 -1.465 -1.440 -1.187 1.00 52.54 C ATOM 0 H THR A 15 -3.314 -2.407 0.544 1.00 24.52 H new ATOM 0 HA THR A 15 -0.957 -4.237 0.795 1.00 65.30 H new ATOM 0 HB THR A 15 -1.149 -3.575 -1.430 1.00 45.34 H new ATOM 0 HG1 THR A 15 0.910 -2.634 -1.651 1.00 63.43 H new ATOM 0 HG21 THR A 15 -1.061 -1.166 -2.161 1.00 52.54 H new ATOM 0 HG22 THR A 15 -2.548 -1.537 -1.258 1.00 52.54 H new ATOM 0 HG23 THR A 15 -1.216 -0.666 -0.460 1.00 52.54 H new ATOM 206 N TYR A 16 0.329 -2.268 2.159 1.00 32.40 N ATOM 207 CA TYR A 16 0.746 -1.469 3.312 1.00 14.44 C ATOM 208 C TYR A 16 1.991 -0.690 2.955 1.00 73.41 C ATOM 209 O TYR A 16 2.647 -1.065 1.996 1.00 32.42 O ATOM 210 CB TYR A 16 1.004 -2.409 4.518 1.00 1.42 C ATOM 211 CG TYR A 16 -0.198 -3.328 4.796 1.00 55.22 C ATOM 212 CD1 TYR A 16 -0.438 -4.454 3.999 1.00 3.15 C ATOM 213 CD2 TYR A 16 -1.067 -3.069 5.861 1.00 54.44 C ATOM 214 CE1 TYR A 16 -1.540 -5.280 4.241 1.00 62.13 C ATOM 215 CE2 TYR A 16 -2.138 -3.918 6.139 1.00 73.35 C ATOM 216 CZ TYR A 16 -2.389 -5.024 5.322 1.00 54.32 C ATOM 217 OH TYR A 16 -3.481 -5.850 5.602 1.00 62.34 O ATOM 0 H TYR A 16 1.086 -2.767 1.692 1.00 32.40 H new ATOM 0 HA TYR A 16 -0.037 -0.762 3.586 1.00 14.44 H new ATOM 0 HB2 TYR A 16 1.888 -3.016 4.322 1.00 1.42 H new ATOM 0 HB3 TYR A 16 1.217 -1.812 5.405 1.00 1.42 H new ATOM 0 HD1 TYR A 16 0.236 -4.687 3.188 1.00 3.15 H new ATOM 0 HD2 TYR A 16 -0.906 -2.197 6.478 1.00 54.44 H new ATOM 0 HE1 TYR A 16 -1.736 -6.119 3.590 1.00 62.13 H new ATOM 0 HE2 TYR A 16 -2.775 -3.720 6.988 1.00 73.35 H new ATOM 0 HH TYR A 16 -3.952 -5.512 6.392 1.00 62.34 H new ATOM 227 N TRP A 17 2.334 0.391 3.696 1.00 4.03 N ATOM 228 CA TRP A 17 3.573 1.115 3.406 1.00 51.42 C ATOM 229 C TRP A 17 4.712 0.356 4.051 1.00 63.24 C ATOM 230 O TRP A 17 4.441 -0.277 5.060 1.00 25.02 O ATOM 231 CB TRP A 17 3.539 2.562 3.970 1.00 52.12 C ATOM 232 CG TRP A 17 2.542 3.431 3.248 1.00 34.53 C ATOM 233 CD1 TRP A 17 1.417 3.966 3.753 1.00 62.53 C ATOM 234 CD2 TRP A 17 2.628 3.881 1.809 1.00 4.13 C ATOM 235 NE1 TRP A 17 0.814 4.672 2.829 1.00 3.33 N ATOM 236 CE2 TRP A 17 1.482 4.638 1.661 1.00 2.42 C ATOM 237 CE3 TRP A 17 3.525 3.697 0.757 1.00 44.11 C ATOM 238 CZ2 TRP A 17 1.144 5.237 0.448 1.00 5.11 C ATOM 239 CZ3 TRP A 17 3.215 4.317 -0.462 1.00 75.24 C ATOM 240 CH2 TRP A 17 2.034 5.059 -0.619 1.00 4.42 C ATOM 0 H TRP A 17 1.785 0.763 4.471 1.00 4.03 H new ATOM 0 HA TRP A 17 3.699 1.186 2.326 1.00 51.42 H new ATOM 0 HB2 TRP A 17 3.290 2.531 5.031 1.00 52.12 H new ATOM 0 HB3 TRP A 17 4.531 3.005 3.888 1.00 52.12 H new ATOM 0 HD1 TRP A 17 1.064 3.834 4.765 1.00 62.53 H new ATOM 0 HE1 TRP A 17 -0.055 5.185 2.977 1.00 3.33 H new ATOM 0 HE3 TRP A 17 4.419 3.103 0.876 1.00 44.11 H new ATOM 0 HZ2 TRP A 17 0.237 5.812 0.336 1.00 5.11 H new ATOM 0 HZ3 TRP A 17 3.897 4.222 -1.294 1.00 75.24 H new ATOM 0 HH2 TRP A 17 1.808 5.500 -1.578 1.00 4.42 H new ATOM 251 N PRO A 18 5.975 0.359 3.548 1.00 20.51 N ATOM 252 CA PRO A 18 7.027 -0.393 4.217 1.00 45.32 C ATOM 253 C PRO A 18 7.477 0.374 5.432 1.00 34.41 C ATOM 254 O PRO A 18 7.504 -0.156 6.532 1.00 65.22 O ATOM 255 CB PRO A 18 8.110 -0.392 3.111 1.00 11.51 C ATOM 256 CG PRO A 18 7.886 0.964 2.407 1.00 61.13 C ATOM 257 CD PRO A 18 6.344 1.089 2.340 1.00 45.23 C ATOM 0 HA PRO A 18 6.760 -1.388 4.573 1.00 45.32 H new ATOM 0 HB2 PRO A 18 9.114 -0.469 3.529 1.00 11.51 H new ATOM 0 HB3 PRO A 18 7.986 -1.229 2.424 1.00 11.51 H new ATOM 0 HG2 PRO A 18 8.331 1.786 2.968 1.00 61.13 H new ATOM 0 HG3 PRO A 18 8.333 0.978 1.413 1.00 61.13 H new ATOM 0 HD2 PRO A 18 6.009 2.126 2.362 1.00 45.23 H new ATOM 0 HD3 PRO A 18 5.929 0.639 1.438 1.00 45.23 H new