USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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 Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0603 USER MOD Single : A 13 CYS SG : rot -22:sc= 0.819 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 1.408 -3.265 -1.862 1.00 72.10 N ATOM 12 CA ASP A 2 2.128 -4.533 -1.866 1.00 5.13 C ATOM 13 C ASP A 2 2.008 -5.230 -0.514 1.00 63.12 C ATOM 14 O ASP A 2 1.837 -4.581 0.517 1.00 52.20 O ATOM 15 CB ASP A 2 3.602 -4.305 -2.207 1.00 31.40 C ATOM 16 CG ASP A 2 3.811 -3.963 -3.669 1.00 24.20 C ATOM 17 OD1 ASP A 2 4.375 -2.885 -3.951 1.00 42.05 O ATOM 18 OD2 ASP A 2 3.412 -4.774 -4.531 1.00 5.03 O ATOM 0 HA ASP A 2 1.682 -5.174 -2.626 1.00 5.13 H new ATOM 0 HB2 ASP A 2 3.995 -3.498 -1.588 1.00 31.40 H new ATOM 0 HB3 ASP A 2 4.172 -5.201 -1.961 1.00 31.40 H new ATOM 23 N MET A 3 2.099 -6.556 -0.528 1.00 74.01 N ATOM 24 CA MET A 3 2.000 -7.341 0.697 1.00 70.11 C ATOM 25 C MET A 3 3.035 -6.884 1.720 1.00 31.31 C ATOM 26 O MET A 3 2.734 -6.760 2.907 1.00 51.23 O ATOM 27 CB MET A 3 2.189 -8.828 0.392 1.00 64.25 C ATOM 28 CG MET A 3 3.464 -9.133 -0.378 1.00 42.14 C ATOM 29 SD MET A 3 3.549 -10.847 -0.930 1.00 64.41 S ATOM 30 CE MET A 3 5.132 -11.343 -0.253 1.00 41.54 C ATOM 0 H MET A 3 2.241 -7.109 -1.373 1.00 74.01 H new ATOM 0 HA MET A 3 1.006 -7.188 1.118 1.00 70.11 H new ATOM 0 HB2 MET A 3 2.198 -9.384 1.329 1.00 64.25 H new ATOM 0 HB3 MET A 3 1.334 -9.184 -0.182 1.00 64.25 H new ATOM 0 HG2 MET A 3 3.528 -8.473 -1.243 1.00 42.14 H new ATOM 0 HG3 MET A 3 4.326 -8.915 0.253 1.00 42.14 H new ATOM 0 HE1 MET A 3 5.328 -12.384 -0.511 1.00 41.54 H new ATOM 0 HE2 MET A 3 5.919 -10.712 -0.667 1.00 41.54 H new ATOM 0 HE3 MET A 3 5.114 -11.235 0.831 1.00 41.54 H new ATOM 40 N GLU A 4 4.254 -6.637 1.252 1.00 3.21 N ATOM 41 CA GLU A 4 5.333 -6.195 2.128 1.00 20.02 C ATOM 42 C GLU A 4 5.177 -4.719 2.482 1.00 51.34 C ATOM 43 O GLU A 4 5.228 -4.340 3.652 1.00 65.02 O ATOM 44 CB GLU A 4 6.690 -6.430 1.462 1.00 61.52 C ATOM 45 CG GLU A 4 7.820 -6.667 2.449 1.00 23.34 C ATOM 46 CD GLU A 4 7.941 -8.122 2.860 1.00 63.14 C ATOM 47 OE1 GLU A 4 7.517 -8.458 3.985 1.00 14.32 O ATOM 48 OE2 GLU A 4 8.460 -8.925 2.056 1.00 4.51 O ATOM 0 H GLU A 4 4.519 -6.735 0.272 1.00 3.21 H new ATOM 0 HA GLU A 4 5.282 -6.779 3.047 1.00 20.02 H new ATOM 0 HB2 GLU A 4 6.614 -7.290 0.796 1.00 61.52 H new ATOM 0 HB3 GLU A 4 6.935 -5.567 0.842 1.00 61.52 H new ATOM 0 HG2 GLU A 4 8.760 -6.340 2.005 1.00 23.34 H new ATOM 0 HG3 GLU A 4 7.657 -6.055 3.336 1.00 23.34 H new ATOM 55 N VAL A 5 4.986 -3.889 1.461 1.00 43.13 N ATOM 56 CA VAL A 5 4.822 -2.454 1.662 1.00 20.21 C ATOM 57 C VAL A 5 3.366 -2.038 1.486 1.00 42.44 C ATOM 58 O VAL A 5 2.799 -2.169 0.401 1.00 44.42 O ATOM 59 CB VAL A 5 5.698 -1.647 0.686 1.00 53.42 C ATOM 60 CG1 VAL A 5 5.635 -0.163 1.014 1.00 11.33 C ATOM 61 CG2 VAL A 5 7.133 -2.148 0.719 1.00 65.13 C ATOM 0 H VAL A 5 4.941 -4.186 0.486 1.00 43.13 H new ATOM 0 HA VAL A 5 5.137 -2.239 2.683 1.00 20.21 H new ATOM 0 HB VAL A 5 5.311 -1.788 -0.323 1.00 53.42 H new ATOM 0 HG11 VAL A 5 6.260 0.391 0.314 1.00 11.33 H new ATOM 0 HG12 VAL A 5 4.605 0.184 0.934 1.00 11.33 H new ATOM 0 HG13 VAL A 5 5.995 0.001 2.030 1.00 11.33 H new ATOM 0 HG21 VAL A 5 7.738 -1.566 0.023 1.00 65.13 H new ATOM 0 HG22 VAL A 5 7.533 -2.039 1.727 1.00 65.13 H new ATOM 0 HG23 VAL A 5 7.158 -3.199 0.431 1.00 65.13 H new ATOM 71 N SER A 6 2.766 -1.534 2.560 1.00 60.54 N ATOM 72 CA SER A 6 1.374 -1.101 2.525 1.00 61.12 C ATOM 73 C SER A 6 1.254 0.370 2.909 1.00 14.52 C ATOM 74 O SER A 6 2.242 1.015 3.261 1.00 52.40 O ATOM 75 CB SER A 6 0.528 -1.957 3.468 1.00 35.44 C ATOM 76 OG SER A 6 0.961 -1.819 4.810 1.00 5.13 O ATOM 0 H SER A 6 3.222 -1.416 3.465 1.00 60.54 H new ATOM 0 HA SER A 6 1.006 -1.224 1.506 1.00 61.12 H new ATOM 0 HB2 SER A 6 -0.519 -1.664 3.389 1.00 35.44 H new ATOM 0 HB3 SER A 6 0.590 -3.003 3.168 1.00 35.44 H new ATOM 0 HG SER A 6 0.403 -2.375 5.393 1.00 5.13 H new ATOM 82 N CYS A 7 0.035 0.896 2.839 1.00 20.34 N ATOM 83 CA CYS A 7 -0.218 2.291 3.179 1.00 65.20 C ATOM 84 C CYS A 7 -1.495 2.428 4.002 1.00 20.44 C ATOM 85 O CYS A 7 -2.529 2.889 3.518 1.00 22.14 O ATOM 86 CB CYS A 7 -0.324 3.136 1.908 1.00 71.41 C ATOM 87 SG CYS A 7 1.260 3.380 1.043 1.00 43.43 S ATOM 0 H CYS A 7 -0.793 0.376 2.550 1.00 20.34 H new ATOM 0 HA CYS A 7 0.619 2.650 3.778 1.00 65.20 H new ATOM 0 HB2 CYS A 7 -1.029 2.660 1.226 1.00 71.41 H new ATOM 0 HB3 CYS A 7 -0.739 4.110 2.166 1.00 71.41 H new ATOM 92 N PRO A 8 -1.424 2.018 5.277 1.00 24.55 N ATOM 93 CA PRO A 8 -2.564 2.085 6.196 1.00 74.13 C ATOM 94 C PRO A 8 -2.920 3.519 6.574 1.00 72.40 C ATOM 95 O PRO A 8 -4.088 3.842 6.791 1.00 72.25 O ATOM 96 CB PRO A 8 -2.077 1.313 7.424 1.00 22.03 C ATOM 97 CG PRO A 8 -0.592 1.427 7.379 1.00 51.02 C ATOM 98 CD PRO A 8 -0.224 1.457 5.921 1.00 3.12 C ATOM 0 HA PRO A 8 -3.471 1.675 5.751 1.00 74.13 H new ATOM 0 HB2 PRO A 8 -2.479 1.738 8.344 1.00 22.03 H new ATOM 0 HB3 PRO A 8 -2.395 0.271 7.388 1.00 22.03 H new ATOM 0 HG2 PRO A 8 -0.254 2.331 7.886 1.00 51.02 H new ATOM 0 HG3 PRO A 8 -0.120 0.584 7.884 1.00 51.02 H new ATOM 0 HD2 PRO A 8 0.655 2.076 5.741 1.00 3.12 H new ATOM 0 HD3 PRO A 8 0.005 0.460 5.544 1.00 3.12 H new ATOM 106 N ASP A 9 -1.907 4.374 6.651 1.00 23.12 N ATOM 107 CA ASP A 9 -2.113 5.774 7.002 1.00 51.30 C ATOM 108 C ASP A 9 -3.184 6.404 6.117 1.00 34.11 C ATOM 109 O ASP A 9 -3.901 7.310 6.541 1.00 22.42 O ATOM 110 CB ASP A 9 -0.803 6.553 6.871 1.00 14.32 C ATOM 111 CG ASP A 9 0.047 6.471 8.124 1.00 72.23 C ATOM 112 OD1 ASP A 9 0.056 7.449 8.900 1.00 21.04 O ATOM 113 OD2 ASP A 9 0.702 5.428 8.328 1.00 62.12 O ATOM 0 H ASP A 9 -0.934 4.122 6.475 1.00 23.12 H new ATOM 0 HA ASP A 9 -2.451 5.817 8.037 1.00 51.30 H new ATOM 0 HB2 ASP A 9 -0.236 6.165 6.025 1.00 14.32 H new ATOM 0 HB3 ASP A 9 -1.025 7.598 6.654 1.00 14.32 H new ATOM 118 N GLY A 10 -3.287 5.918 4.884 1.00 71.14 N ATOM 119 CA GLY A 10 -4.272 6.446 3.958 1.00 73.40 C ATOM 120 C GLY A 10 -3.642 7.238 2.830 1.00 61.12 C ATOM 121 O GLY A 10 -4.162 8.279 2.427 1.00 60.53 O ATOM 0 H GLY A 10 -2.706 5.168 4.510 1.00 71.14 H new ATOM 0 HA2 GLY A 10 -4.851 5.623 3.540 1.00 73.40 H new ATOM 0 HA3 GLY A 10 -4.970 7.084 4.500 1.00 73.40 H new ATOM 125 N TYR A 11 -2.518 6.746 2.320 1.00 11.40 N ATOM 126 CA TYR A 11 -1.814 7.418 1.234 1.00 24.13 C ATOM 127 C TYR A 11 -1.451 6.432 0.128 1.00 31.21 C ATOM 128 O TYR A 11 -1.589 5.219 0.290 1.00 21.24 O ATOM 129 CB TYR A 11 -0.549 8.097 1.762 1.00 2.01 C ATOM 130 CG TYR A 11 -0.817 9.398 2.485 1.00 64.20 C ATOM 131 CD1 TYR A 11 -0.257 9.650 3.732 1.00 53.12 C ATOM 132 CD2 TYR A 11 -1.629 10.374 1.922 1.00 33.11 C ATOM 133 CE1 TYR A 11 -0.500 10.837 4.396 1.00 23.34 C ATOM 134 CE2 TYR A 11 -1.876 11.564 2.579 1.00 61.13 C ATOM 135 CZ TYR A 11 -1.309 11.791 3.816 1.00 71.44 C ATOM 136 OH TYR A 11 -1.554 12.974 4.474 1.00 45.24 O ATOM 0 H TYR A 11 -2.075 5.885 2.641 1.00 11.40 H new ATOM 0 HA TYR A 11 -2.478 8.175 0.818 1.00 24.13 H new ATOM 0 HB2 TYR A 11 -0.036 7.414 2.439 1.00 2.01 H new ATOM 0 HB3 TYR A 11 0.126 8.287 0.928 1.00 2.01 H new ATOM 0 HD1 TYR A 11 0.378 8.906 4.189 1.00 53.12 H new ATOM 0 HD2 TYR A 11 -2.075 10.200 0.954 1.00 33.11 H new ATOM 0 HE1 TYR A 11 -0.058 11.017 5.365 1.00 23.34 H new ATOM 0 HE2 TYR A 11 -2.510 12.313 2.127 1.00 61.13 H new ATOM 0 HH TYR A 11 -2.142 13.536 3.928 1.00 45.24 H new ATOM 146 N THR A 12 -0.985 6.962 -0.999 1.00 35.41 N ATOM 147 CA THR A 12 -0.603 6.130 -2.133 1.00 41.53 C ATOM 148 C THR A 12 0.867 5.736 -2.055 1.00 23.45 C ATOM 149 O THR A 12 1.652 6.362 -1.341 1.00 73.12 O ATOM 150 CB THR A 12 -0.858 6.852 -3.470 1.00 0.31 C ATOM 151 OG1 THR A 12 -0.600 8.253 -3.327 1.00 42.50 O ATOM 152 CG2 THR A 12 -2.291 6.640 -3.935 1.00 1.34 C ATOM 0 H THR A 12 -0.863 7.963 -1.150 1.00 35.41 H new ATOM 0 HA THR A 12 -1.220 5.233 -2.089 1.00 41.53 H new ATOM 0 HB THR A 12 -0.185 6.433 -4.218 1.00 0.31 H new ATOM 0 HG1 THR A 12 -0.763 8.705 -4.181 1.00 42.50 H new ATOM 0 HG21 THR A 12 -2.447 7.159 -4.881 1.00 1.34 H new ATOM 0 HG22 THR A 12 -2.475 5.574 -4.071 1.00 1.34 H new ATOM 0 HG23 THR A 12 -2.978 7.035 -3.187 1.00 1.34 H new ATOM 160 N CYS A 13 1.236 4.693 -2.792 1.00 54.52 N ATOM 161 CA CYS A 13 2.612 4.214 -2.807 1.00 4.45 C ATOM 162 C CYS A 13 3.465 5.039 -3.766 1.00 43.22 C ATOM 163 O CYS A 13 3.199 5.086 -4.967 1.00 51.15 O ATOM 164 CB CYS A 13 2.657 2.739 -3.207 1.00 72.51 C ATOM 165 SG CYS A 13 1.702 1.641 -2.110 1.00 41.32 S ATOM 0 H CYS A 13 0.599 4.163 -3.387 1.00 54.52 H new ATOM 0 HA CYS A 13 3.019 4.323 -1.802 1.00 4.45 H new ATOM 0 HB2 CYS A 13 2.278 2.638 -4.224 1.00 72.51 H new ATOM 0 HB3 CYS A 13 3.696 2.409 -3.219 1.00 72.51 H new ATOM 0 HG CYS A 13 1.539 2.216 -0.956 1.00 41.32 H new ATOM 170 N CYS A 14 4.492 5.688 -3.228 1.00 2.24 N ATOM 171 CA CYS A 14 5.385 6.512 -4.034 1.00 70.52 C ATOM 172 C CYS A 14 6.791 6.531 -3.441 1.00 12.51 C ATOM 173 O CYS A 14 7.041 5.939 -2.391 1.00 61.12 O ATOM 174 CB CYS A 14 4.843 7.938 -4.137 1.00 52.53 C ATOM 175 SG CYS A 14 4.976 8.898 -2.594 1.00 61.14 S ATOM 0 H CYS A 14 4.727 5.659 -2.236 1.00 2.24 H new ATOM 0 HA CYS A 14 5.437 6.078 -5.032 1.00 70.52 H new ATOM 0 HB2 CYS A 14 5.380 8.463 -4.927 1.00 52.53 H new ATOM 0 HB3 CYS A 14 3.796 7.896 -4.437 1.00 52.53 H new ATOM 180 N ARG A 15 7.704 7.217 -4.120 1.00 41.34 N ATOM 181 CA ARG A 15 9.085 7.314 -3.662 1.00 35.04 C ATOM 182 C ARG A 15 9.502 8.772 -3.496 1.00 54.42 C ATOM 183 O ARG A 15 8.947 9.665 -4.139 1.00 34.22 O ATOM 184 CB ARG A 15 10.022 6.613 -4.647 1.00 30.15 C ATOM 185 CG ARG A 15 10.015 7.228 -6.037 1.00 23.25 C ATOM 186 CD ARG A 15 11.067 8.318 -6.168 1.00 51.34 C ATOM 187 NE ARG A 15 11.364 8.626 -7.565 1.00 23.03 N ATOM 188 CZ ARG A 15 12.049 9.696 -7.952 1.00 10.54 C ATOM 189 NH1 ARG A 15 12.505 10.557 -7.052 1.00 20.33 N ATOM 190 NH2 ARG A 15 12.279 9.908 -9.241 1.00 62.22 N ATOM 0 H ARG A 15 7.512 7.714 -4.990 1.00 41.34 H new ATOM 0 HA ARG A 15 9.155 6.822 -2.692 1.00 35.04 H new ATOM 0 HB2 ARG A 15 11.037 6.641 -4.252 1.00 30.15 H new ATOM 0 HB3 ARG A 15 9.738 5.563 -4.722 1.00 30.15 H new ATOM 0 HG2 ARG A 15 10.198 6.452 -6.780 1.00 23.25 H new ATOM 0 HG3 ARG A 15 9.030 7.644 -6.247 1.00 23.25 H new ATOM 0 HD2 ARG A 15 10.720 9.220 -5.664 1.00 51.34 H new ATOM 0 HD3 ARG A 15 11.981 8.003 -5.664 1.00 51.34 H new ATOM 0 HE ARG A 15 11.027 7.984 -8.282 1.00 23.03 H new ATOM 0 HH11 ARG A 15 12.330 10.398 -6.060 1.00 20.33 H new ATOM 0 HH12 ARG A 15 13.031 11.378 -7.352 1.00 20.33 H new ATOM 0 HH21 ARG A 15 11.930 9.249 -9.937 1.00 62.22 H new ATOM 0 HH22 ARG A 15 12.805 10.730 -9.537 1.00 62.22 H new ATOM 204 N LEU A 16 10.482 9.007 -2.631 1.00 15.53 N ATOM 205 CA LEU A 16 10.973 10.358 -2.380 1.00 22.22 C ATOM 206 C LEU A 16 12.317 10.584 -3.064 1.00 65.33 C ATOM 207 O LEU A 16 12.964 9.636 -3.510 1.00 3.23 O ATOM 208 CB LEU A 16 11.107 10.602 -0.876 1.00 15.03 C ATOM 209 CG LEU A 16 9.799 10.643 -0.084 1.00 21.12 C ATOM 210 CD1 LEU A 16 9.352 9.236 0.281 1.00 31.11 C ATOM 211 CD2 LEU A 16 9.959 11.495 1.167 1.00 64.31 C ATOM 0 H LEU A 16 10.952 8.280 -2.092 1.00 15.53 H new ATOM 0 HA LEU A 16 10.252 11.063 -2.794 1.00 22.22 H new ATOM 0 HB2 LEU A 16 11.739 9.819 -0.456 1.00 15.03 H new ATOM 0 HB3 LEU A 16 11.629 11.547 -0.726 1.00 15.03 H new ATOM 0 HG LEU A 16 9.031 11.095 -0.711 1.00 21.12 H new ATOM 0 HD11 LEU A 16 8.420 9.285 0.844 1.00 31.11 H new ATOM 0 HD12 LEU A 16 9.196 8.656 -0.629 1.00 31.11 H new ATOM 0 HD13 LEU A 16 10.119 8.757 0.890 1.00 31.11 H new ATOM 0 HD21 LEU A 16 9.019 11.513 1.718 1.00 64.31 H new ATOM 0 HD22 LEU A 16 10.741 11.072 1.798 1.00 64.31 H new ATOM 0 HD23 LEU A 16 10.232 12.511 0.883 1.00 64.31 H new ATOM 223 N GLN A 17 12.732 11.844 -3.142 1.00 53.20 N ATOM 224 CA GLN A 17 14.000 12.194 -3.771 1.00 20.41 C ATOM 225 C GLN A 17 15.142 11.365 -3.191 1.00 14.21 C ATOM 226 O GLN A 17 16.011 10.891 -3.922 1.00 21.12 O ATOM 227 CB GLN A 17 14.291 13.684 -3.587 1.00 40.11 C ATOM 228 CG GLN A 17 13.425 14.584 -4.453 1.00 50.43 C ATOM 229 CD GLN A 17 14.059 15.938 -4.705 1.00 2.25 C ATOM 230 OE1 GLN A 17 14.282 16.714 -3.775 1.00 10.41 O ATOM 231 NE2 GLN A 17 14.354 16.229 -5.966 1.00 42.11 N ATOM 0 H GLN A 17 12.208 12.640 -2.777 1.00 53.20 H new ATOM 0 HA GLN A 17 13.921 11.976 -4.836 1.00 20.41 H new ATOM 0 HB2 GLN A 17 14.142 13.948 -2.540 1.00 40.11 H new ATOM 0 HB3 GLN A 17 15.340 13.872 -3.817 1.00 40.11 H new ATOM 0 HG2 GLN A 17 13.237 14.092 -5.407 1.00 50.43 H new ATOM 0 HG3 GLN A 17 12.458 14.724 -3.971 1.00 50.43 H new ATOM 0 HE21 GLN A 17 14.152 15.556 -6.705 1.00 42.11 H new ATOM 0 HE22 GLN A 17 14.783 17.126 -6.196 1.00 42.11 H new ATOM 240 N SER A 18 15.133 11.196 -1.873 1.00 32.44 N ATOM 241 CA SER A 18 16.170 10.428 -1.194 1.00 21.13 C ATOM 242 C SER A 18 16.336 9.054 -1.835 1.00 65.32 C ATOM 243 O SER A 18 17.443 8.520 -1.908 1.00 54.14 O ATOM 244 CB SER A 18 15.831 10.273 0.290 1.00 31.11 C ATOM 245 OG SER A 18 16.987 9.960 1.048 1.00 50.14 O ATOM 0 H SER A 18 14.419 11.580 -1.254 1.00 32.44 H new ATOM 0 HA SER A 18 17.110 10.971 -1.290 1.00 21.13 H new ATOM 0 HB2 SER A 18 15.387 11.196 0.663 1.00 31.11 H new ATOM 0 HB3 SER A 18 15.086 9.487 0.416 1.00 31.11 H new ATOM 0 HG SER A 18 16.744 9.868 1.993 1.00 50.14 H new ATOM 251 N GLY A 19 15.227 8.486 -2.299 1.00 63.40 N ATOM 252 CA GLY A 19 15.270 7.179 -2.928 1.00 65.33 C ATOM 253 C GLY A 19 14.411 6.159 -2.207 1.00 40.32 C ATOM 254 O GLY A 19 13.883 5.235 -2.824 1.00 63.25 O ATOM 0 H GLY A 19 14.300 8.908 -2.250 1.00 63.40 H new ATOM 0 HA2 GLY A 19 14.935 7.266 -3.962 1.00 65.33 H new ATOM 0 HA3 GLY A 19 16.301 6.826 -2.956 1.00 65.33 H new ATOM 258 N ALA A 20 14.271 6.327 -0.896 1.00 62.03 N ATOM 259 CA ALA A 20 13.470 5.414 -0.091 1.00 13.24 C ATOM 260 C ALA A 20 12.002 5.462 -0.503 1.00 3.22 C ATOM 261 O ALA A 20 11.563 6.408 -1.157 1.00 75.52 O ATOM 262 CB ALA A 20 13.616 5.747 1.387 1.00 60.02 C ATOM 0 H ALA A 20 14.702 7.087 -0.369 1.00 62.03 H new ATOM 0 HA ALA A 20 13.836 4.402 -0.262 1.00 13.24 H new ATOM 0 HB1 ALA A 20 13.012 5.057 1.977 1.00 60.02 H new ATOM 0 HB2 ALA A 20 14.662 5.655 1.679 1.00 60.02 H new ATOM 0 HB3 ALA A 20 13.278 6.768 1.565 1.00 60.02 H new ATOM 268 N TRP A 21 11.251 4.438 -0.117 1.00 33.24 N ATOM 269 CA TRP A 21 9.832 4.363 -0.447 1.00 40.53 C ATOM 270 C TRP A 21 8.985 5.023 0.636 1.00 44.25 C ATOM 271 O TRP A 21 9.333 4.990 1.815 1.00 4.20 O ATOM 272 CB TRP A 21 9.405 2.906 -0.628 1.00 62.15 C ATOM 273 CG TRP A 21 9.401 2.125 0.651 1.00 71.13 C ATOM 274 CD1 TRP A 21 10.387 1.300 1.111 1.00 45.31 C ATOM 275 CD2 TRP A 21 8.359 2.094 1.632 1.00 2.15 C ATOM 276 NE1 TRP A 21 10.022 0.759 2.320 1.00 72.34 N ATOM 277 CE2 TRP A 21 8.782 1.231 2.662 1.00 63.41 C ATOM 278 CE3 TRP A 21 7.111 2.713 1.743 1.00 5.43 C ATOM 279 CZ2 TRP A 21 8.000 0.972 3.784 1.00 24.14 C ATOM 280 CZ3 TRP A 21 6.336 2.455 2.858 1.00 45.41 C ATOM 281 CH2 TRP A 21 6.783 1.592 3.867 1.00 61.32 C ATOM 0 H TRP A 21 11.600 3.648 0.425 1.00 33.24 H new ATOM 0 HA TRP A 21 9.674 4.899 -1.383 1.00 40.53 H new ATOM 0 HB2 TRP A 21 8.407 2.879 -1.065 1.00 62.15 H new ATOM 0 HB3 TRP A 21 10.077 2.423 -1.338 1.00 62.15 H new ATOM 0 HD1 TRP A 21 11.317 1.102 0.600 1.00 45.31 H new ATOM 0 HE1 TRP A 21 10.583 0.111 2.873 1.00 72.34 H new ATOM 0 HE3 TRP A 21 6.758 3.381 0.971 1.00 5.43 H new ATOM 0 HZ2 TRP A 21 8.342 0.305 4.562 1.00 24.14 H new ATOM 0 HZ3 TRP A 21 5.369 2.927 2.953 1.00 45.41 H new ATOM 0 HH2 TRP A 21 6.155 1.413 4.727 1.00 61.32 H new ATOM 292 N GLY A 22 7.871 5.622 0.227 1.00 50.43 N ATOM 293 CA GLY A 22 6.992 6.281 1.175 1.00 2.33 C ATOM 294 C GLY A 22 5.535 6.204 0.766 1.00 52.12 C ATOM 295 O GLY A 22 5.216 5.775 -0.344 1.00 13.34 O ATOM 0 H GLY A 22 7.562 5.663 -0.744 1.00 50.43 H new ATOM 0 HA2 GLY A 22 7.115 5.825 2.157 1.00 2.33 H new ATOM 0 HA3 GLY A 22 7.284 7.327 1.270 1.00 2.33 H new ATOM 299 N CYS A 23 4.647 6.619 1.663 1.00 31.53 N ATOM 300 CA CYS A 23 3.215 6.593 1.391 1.00 31.35 C ATOM 301 C CYS A 23 2.658 8.009 1.275 1.00 71.45 C ATOM 302 O CYS A 23 2.268 8.619 2.271 1.00 65.23 O ATOM 303 CB CYS A 23 2.478 5.833 2.496 1.00 24.24 C ATOM 304 SG CYS A 23 2.612 4.021 2.369 1.00 64.51 S ATOM 0 H CYS A 23 4.894 6.978 2.585 1.00 31.53 H new ATOM 0 HA CYS A 23 3.060 6.081 0.441 1.00 31.35 H new ATOM 0 HB2 CYS A 23 2.870 6.149 3.463 1.00 24.24 H new ATOM 0 HB3 CYS A 23 1.424 6.111 2.473 1.00 24.24 H new ATOM 309 N CYS A 24 2.623 8.525 0.051 1.00 52.42 N ATOM 310 CA CYS A 24 2.114 9.869 -0.198 1.00 61.33 C ATOM 311 C CYS A 24 0.871 9.824 -1.082 1.00 13.42 C ATOM 312 O CYS A 24 -0.251 9.985 -0.600 1.00 43.40 O ATOM 313 CB CYS A 24 3.192 10.730 -0.859 1.00 0.53 C ATOM 314 SG CYS A 24 3.539 10.289 -2.592 1.00 30.54 S ATOM 0 H CYS A 24 2.941 8.033 -0.784 1.00 52.42 H new ATOM 0 HA CYS A 24 1.842 10.311 0.760 1.00 61.33 H new ATOM 0 HB2 CYS A 24 2.884 11.775 -0.816 1.00 0.53 H new ATOM 0 HB3 CYS A 24 4.113 10.645 -0.283 1.00 0.53 H new