USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 145 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 1 CYS N :NH3+ -144:sc= -0.747 (180deg=-2.66) USER MOD Single : A 3 MET CE :methyl 138:sc= -0.169 (180deg=-0.857) 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 -29:sc= 0.0975! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.0067) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00281 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.945 -0.988 -0.717 1.00 5.24 N ATOM 2 CA CYS A 1 6.949 -0.572 -1.697 1.00 23.54 C ATOM 3 C CYS A 1 6.373 -1.779 -2.431 1.00 72.43 C ATOM 4 O CYS A 1 6.825 -2.130 -3.521 1.00 64.11 O ATOM 5 CB CYS A 1 7.567 0.403 -2.701 1.00 31.50 C ATOM 6 SG CYS A 1 6.346 1.379 -3.637 1.00 22.33 S ATOM 0 H1 CYS A 1 7.884 -0.376 0.121 1.00 5.24 H new ATOM 0 H2 CYS A 1 7.768 -1.974 -0.439 1.00 5.24 H new ATOM 0 H3 CYS A 1 8.895 -0.911 -1.133 1.00 5.24 H new ATOM 0 HA CYS A 1 6.139 -0.071 -1.166 1.00 23.54 H new ATOM 0 HB2 CYS A 1 8.230 1.085 -2.168 1.00 31.50 H new ATOM 0 HB3 CYS A 1 8.184 -0.158 -3.403 1.00 31.50 H new ATOM 11 N ASP A 2 5.372 -2.410 -1.827 1.00 11.11 N ATOM 12 CA ASP A 2 4.732 -3.577 -2.423 1.00 50.34 C ATOM 13 C ASP A 2 3.425 -3.905 -1.708 1.00 23.02 C ATOM 14 O ASP A 2 3.038 -3.224 -0.759 1.00 23.35 O ATOM 15 CB ASP A 2 5.672 -4.782 -2.373 1.00 62.03 C ATOM 16 CG ASP A 2 6.514 -4.912 -3.627 1.00 61.13 C ATOM 17 OD1 ASP A 2 7.752 -5.020 -3.503 1.00 2.44 O ATOM 18 OD2 ASP A 2 5.935 -4.907 -4.733 1.00 72.34 O ATOM 0 H ASP A 2 4.986 -2.133 -0.924 1.00 11.11 H new ATOM 0 HA ASP A 2 4.507 -3.345 -3.464 1.00 50.34 H new ATOM 0 HB2 ASP A 2 6.327 -4.692 -1.507 1.00 62.03 H new ATOM 0 HB3 ASP A 2 5.086 -5.691 -2.237 1.00 62.03 H new ATOM 23 N MET A 3 2.750 -4.952 -2.171 1.00 12.31 N ATOM 24 CA MET A 3 1.486 -5.370 -1.575 1.00 24.04 C ATOM 25 C MET A 3 1.628 -5.542 -0.066 1.00 0.14 C ATOM 26 O MET A 3 0.729 -5.185 0.695 1.00 30.52 O ATOM 27 CB MET A 3 1.009 -6.679 -2.206 1.00 55.01 C ATOM 28 CG MET A 3 1.989 -7.828 -2.038 1.00 60.32 C ATOM 29 SD MET A 3 1.515 -9.289 -2.982 1.00 70.44 S ATOM 30 CE MET A 3 1.627 -8.662 -4.656 1.00 43.13 C ATOM 0 H MET A 3 3.057 -5.526 -2.956 1.00 12.31 H new ATOM 0 HA MET A 3 0.747 -4.592 -1.767 1.00 24.04 H new ATOM 0 HB2 MET A 3 0.054 -6.959 -1.762 1.00 55.01 H new ATOM 0 HB3 MET A 3 0.831 -6.517 -3.269 1.00 55.01 H new ATOM 0 HG2 MET A 3 2.981 -7.503 -2.352 1.00 60.32 H new ATOM 0 HG3 MET A 3 2.059 -8.089 -0.982 1.00 60.32 H new ATOM 0 HE1 MET A 3 2.095 -9.411 -5.295 1.00 43.13 H new ATOM 0 HE2 MET A 3 0.627 -8.440 -5.029 1.00 43.13 H new ATOM 0 HE3 MET A 3 2.227 -7.752 -4.664 1.00 43.13 H new ATOM 40 N GLU A 4 2.762 -6.090 0.359 1.00 21.24 N ATOM 41 CA GLU A 4 3.019 -6.310 1.778 1.00 40.31 C ATOM 42 C GLU A 4 3.512 -5.029 2.446 1.00 31.30 C ATOM 43 O GLU A 4 3.183 -4.751 3.599 1.00 21.23 O ATOM 44 CB GLU A 4 4.049 -7.425 1.966 1.00 64.23 C ATOM 45 CG GLU A 4 4.030 -8.044 3.353 1.00 24.03 C ATOM 46 CD GLU A 4 3.024 -9.172 3.475 1.00 3.03 C ATOM 47 OE1 GLU A 4 3.195 -10.024 4.373 1.00 41.15 O ATOM 48 OE2 GLU A 4 2.067 -9.203 2.674 1.00 30.13 O ATOM 0 H GLU A 4 3.517 -6.390 -0.258 1.00 21.24 H new ATOM 0 HA GLU A 4 2.082 -6.608 2.249 1.00 40.31 H new ATOM 0 HB2 GLU A 4 3.866 -8.205 1.227 1.00 64.23 H new ATOM 0 HB3 GLU A 4 5.044 -7.026 1.769 1.00 64.23 H new ATOM 0 HG2 GLU A 4 5.024 -8.422 3.592 1.00 24.03 H new ATOM 0 HG3 GLU A 4 3.797 -7.273 4.088 1.00 24.03 H new ATOM 55 N VAL A 5 4.304 -4.253 1.713 1.00 74.13 N ATOM 56 CA VAL A 5 4.842 -3.002 2.233 1.00 42.14 C ATOM 57 C VAL A 5 3.944 -1.825 1.871 1.00 13.52 C ATOM 58 O VAL A 5 4.110 -1.202 0.822 1.00 25.33 O ATOM 59 CB VAL A 5 6.261 -2.735 1.695 1.00 33.10 C ATOM 60 CG1 VAL A 5 6.797 -1.418 2.235 1.00 65.23 C ATOM 61 CG2 VAL A 5 7.190 -3.885 2.051 1.00 22.34 C ATOM 0 H VAL A 5 4.587 -4.469 0.757 1.00 74.13 H new ATOM 0 HA VAL A 5 4.885 -3.102 3.318 1.00 42.14 H new ATOM 0 HB VAL A 5 6.212 -2.661 0.609 1.00 33.10 H new ATOM 0 HG11 VAL A 5 7.800 -1.246 1.845 1.00 65.23 H new ATOM 0 HG12 VAL A 5 6.142 -0.604 1.924 1.00 65.23 H new ATOM 0 HG13 VAL A 5 6.834 -1.459 3.324 1.00 65.23 H new ATOM 0 HG21 VAL A 5 8.188 -3.680 1.663 1.00 22.34 H new ATOM 0 HG22 VAL A 5 7.237 -3.993 3.135 1.00 22.34 H new ATOM 0 HG23 VAL A 5 6.812 -4.808 1.610 1.00 22.34 H new ATOM 71 N SER A 6 2.991 -1.524 2.747 1.00 15.24 N ATOM 72 CA SER A 6 2.062 -0.422 2.519 1.00 25.43 C ATOM 73 C SER A 6 2.174 0.620 3.627 1.00 1.44 C ATOM 74 O SER A 6 3.031 0.521 4.506 1.00 20.50 O ATOM 75 CB SER A 6 0.627 -0.945 2.438 1.00 21.54 C ATOM 76 OG SER A 6 0.451 -1.779 1.306 1.00 22.32 O ATOM 0 H SER A 6 2.841 -2.027 3.621 1.00 15.24 H new ATOM 0 HA SER A 6 2.322 0.050 1.572 1.00 25.43 H new ATOM 0 HB2 SER A 6 0.388 -1.501 3.344 1.00 21.54 H new ATOM 0 HB3 SER A 6 -0.067 -0.106 2.387 1.00 21.54 H new ATOM 0 HG SER A 6 -0.474 -2.102 1.278 1.00 22.32 H new ATOM 82 N CYS A 7 1.302 1.621 3.579 1.00 14.42 N ATOM 83 CA CYS A 7 1.300 2.684 4.577 1.00 3.21 C ATOM 84 C CYS A 7 0.351 2.352 5.725 1.00 62.52 C ATOM 85 O CYS A 7 -0.545 1.516 5.600 1.00 4.23 O ATOM 86 CB CYS A 7 0.897 4.014 3.936 1.00 20.43 C ATOM 87 SG CYS A 7 2.289 4.948 3.224 1.00 41.20 S ATOM 0 H CYS A 7 0.587 1.719 2.859 1.00 14.42 H new ATOM 0 HA CYS A 7 2.310 2.773 4.978 1.00 3.21 H new ATOM 0 HB2 CYS A 7 0.165 3.820 3.152 1.00 20.43 H new ATOM 0 HB3 CYS A 7 0.405 4.632 4.686 1.00 20.43 H new ATOM 92 N PRO A 8 0.551 3.020 6.870 1.00 13.42 N ATOM 93 CA PRO A 8 -0.277 2.814 8.062 1.00 33.31 C ATOM 94 C PRO A 8 -1.694 3.347 7.883 1.00 14.31 C ATOM 95 O PRO A 8 -2.670 2.658 8.181 1.00 22.30 O ATOM 96 CB PRO A 8 0.459 3.604 9.147 1.00 52.33 C ATOM 97 CG PRO A 8 1.216 4.651 8.405 1.00 61.24 C ATOM 98 CD PRO A 8 1.600 4.030 7.090 1.00 53.33 C ATOM 0 HA PRO A 8 -0.399 1.756 8.295 1.00 33.31 H new ATOM 0 HB2 PRO A 8 -0.240 4.048 9.856 1.00 52.33 H new ATOM 0 HB3 PRO A 8 1.129 2.962 9.719 1.00 52.33 H new ATOM 0 HG2 PRO A 8 0.605 5.541 8.253 1.00 61.24 H new ATOM 0 HG3 PRO A 8 2.099 4.963 8.962 1.00 61.24 H new ATOM 0 HD2 PRO A 8 1.622 4.768 6.288 1.00 53.33 H new ATOM 0 HD3 PRO A 8 2.591 3.577 7.133 1.00 53.33 H new ATOM 106 N ASP A 9 -1.801 4.578 7.395 1.00 42.13 N ATOM 107 CA ASP A 9 -3.100 5.204 7.174 1.00 25.34 C ATOM 108 C ASP A 9 -3.828 4.546 6.007 1.00 53.34 C ATOM 109 O ASP A 9 -5.057 4.489 5.982 1.00 60.25 O ATOM 110 CB ASP A 9 -2.930 6.700 6.909 1.00 51.35 C ATOM 111 CG ASP A 9 -2.582 7.476 8.164 1.00 61.41 C ATOM 112 OD1 ASP A 9 -3.150 7.163 9.231 1.00 12.24 O ATOM 113 OD2 ASP A 9 -1.740 8.394 8.079 1.00 15.22 O ATOM 0 H ASP A 9 -1.004 5.163 7.145 1.00 42.13 H new ATOM 0 HA ASP A 9 -3.699 5.069 8.074 1.00 25.34 H new ATOM 0 HB2 ASP A 9 -2.147 6.847 6.166 1.00 51.35 H new ATOM 0 HB3 ASP A 9 -3.852 7.097 6.484 1.00 51.35 H new ATOM 118 N GLY A 10 -3.061 4.052 5.039 1.00 32.04 N ATOM 119 CA GLY A 10 -3.651 3.406 3.881 1.00 14.44 C ATOM 120 C GLY A 10 -3.491 4.226 2.616 1.00 23.32 C ATOM 121 O GLY A 10 -4.375 4.238 1.760 1.00 70.23 O ATOM 0 H GLY A 10 -2.042 4.088 5.036 1.00 32.04 H new ATOM 0 HA2 GLY A 10 -3.188 2.429 3.738 1.00 14.44 H new ATOM 0 HA3 GLY A 10 -4.711 3.232 4.066 1.00 14.44 H new ATOM 125 N TYR A 11 -2.360 4.913 2.498 1.00 13.34 N ATOM 126 CA TYR A 11 -2.088 5.743 1.330 1.00 35.34 C ATOM 127 C TYR A 11 -1.316 4.959 0.274 1.00 44.12 C ATOM 128 O TYR A 11 -1.001 3.783 0.461 1.00 4.43 O ATOM 129 CB TYR A 11 -1.299 6.989 1.736 1.00 34.40 C ATOM 130 CG TYR A 11 -2.172 8.138 2.186 1.00 12.23 C ATOM 131 CD1 TYR A 11 -1.908 9.439 1.775 1.00 31.02 C ATOM 132 CD2 TYR A 11 -3.260 7.924 3.023 1.00 12.04 C ATOM 133 CE1 TYR A 11 -2.702 10.493 2.185 1.00 73.34 C ATOM 134 CE2 TYR A 11 -4.061 8.971 3.437 1.00 44.35 C ATOM 135 CZ TYR A 11 -3.778 10.254 3.015 1.00 64.33 C ATOM 136 OH TYR A 11 -4.572 11.300 3.425 1.00 23.22 O ATOM 0 H TYR A 11 -1.617 4.912 3.197 1.00 13.34 H new ATOM 0 HA TYR A 11 -3.043 6.050 0.903 1.00 35.34 H new ATOM 0 HB2 TYR A 11 -0.613 6.728 2.542 1.00 34.40 H new ATOM 0 HB3 TYR A 11 -0.691 7.315 0.892 1.00 34.40 H new ATOM 0 HD1 TYR A 11 -1.068 9.630 1.124 1.00 31.02 H new ATOM 0 HD2 TYR A 11 -3.484 6.921 3.356 1.00 12.04 H new ATOM 0 HE1 TYR A 11 -2.482 11.498 1.858 1.00 73.34 H new ATOM 0 HE2 TYR A 11 -4.904 8.786 4.087 1.00 44.35 H new ATOM 0 HH TYR A 11 -5.286 10.961 4.004 1.00 23.22 H new ATOM 146 N THR A 12 -1.012 5.620 -0.839 1.00 61.22 N ATOM 147 CA THR A 12 -0.277 4.987 -1.927 1.00 44.30 C ATOM 148 C THR A 12 1.227 5.169 -1.753 1.00 52.00 C ATOM 149 O THR A 12 1.678 6.125 -1.121 1.00 21.40 O ATOM 150 CB THR A 12 -0.696 5.558 -3.295 1.00 33.30 C ATOM 151 OG1 THR A 12 -0.635 6.988 -3.269 1.00 43.11 O ATOM 152 CG2 THR A 12 -2.105 5.112 -3.658 1.00 2.20 C ATOM 0 H THR A 12 -1.264 6.594 -1.010 1.00 61.22 H new ATOM 0 HA THR A 12 -0.518 3.925 -1.895 1.00 44.30 H new ATOM 0 HB THR A 12 -0.006 5.180 -4.049 1.00 33.30 H new ATOM 0 HG1 THR A 12 -0.804 7.306 -2.358 1.00 43.11 H new ATOM 0 HG21 THR A 12 -2.380 5.527 -4.628 1.00 2.20 H new ATOM 0 HG22 THR A 12 -2.141 4.024 -3.706 1.00 2.20 H new ATOM 0 HG23 THR A 12 -2.805 5.465 -2.901 1.00 2.20 H new ATOM 160 N CYS A 13 1.999 4.247 -2.318 1.00 72.30 N ATOM 161 CA CYS A 13 3.453 4.305 -2.226 1.00 34.31 C ATOM 162 C CYS A 13 4.023 5.294 -3.238 1.00 53.30 C ATOM 163 O CYS A 13 3.573 5.357 -4.383 1.00 25.21 O ATOM 164 CB CYS A 13 4.055 2.918 -2.458 1.00 30.44 C ATOM 165 SG CYS A 13 5.862 2.846 -2.239 1.00 20.42 S ATOM 0 H CYS A 13 1.642 3.450 -2.845 1.00 72.30 H new ATOM 0 HA CYS A 13 3.715 4.645 -1.224 1.00 34.31 H new ATOM 0 HB2 CYS A 13 3.588 2.212 -1.772 1.00 30.44 H new ATOM 0 HB3 CYS A 13 3.809 2.591 -3.468 1.00 30.44 H new ATOM 170 N CYS A 14 5.015 6.066 -2.808 1.00 2.21 N ATOM 171 CA CYS A 14 5.648 7.053 -3.675 1.00 13.24 C ATOM 172 C CYS A 14 7.164 6.882 -3.678 1.00 70.45 C ATOM 173 O CYS A 14 7.701 6.000 -3.007 1.00 51.14 O ATOM 174 CB CYS A 14 5.285 8.468 -3.221 1.00 12.54 C ATOM 175 SG CYS A 14 4.032 9.285 -4.262 1.00 4.04 S ATOM 0 H CYS A 14 5.398 6.027 -1.864 1.00 2.21 H new ATOM 0 HA CYS A 14 5.280 6.898 -4.689 1.00 13.24 H new ATOM 0 HB2 CYS A 14 4.918 8.426 -2.195 1.00 12.54 H new ATOM 0 HB3 CYS A 14 6.188 9.078 -3.212 1.00 12.54 H new ATOM 180 N ARG A 15 7.848 7.730 -4.439 1.00 10.33 N ATOM 181 CA ARG A 15 9.302 7.672 -4.531 1.00 12.31 C ATOM 182 C ARG A 15 9.931 8.965 -4.020 1.00 10.03 C ATOM 183 O ARG A 15 9.743 10.033 -4.604 1.00 0.12 O ATOM 184 CB ARG A 15 9.733 7.420 -5.977 1.00 32.01 C ATOM 185 CG ARG A 15 8.992 8.276 -6.991 1.00 71.44 C ATOM 186 CD ARG A 15 9.651 8.213 -8.360 1.00 43.23 C ATOM 187 NE ARG A 15 9.161 7.089 -9.153 1.00 52.23 N ATOM 188 CZ ARG A 15 9.578 6.822 -10.386 1.00 55.20 C ATOM 189 NH1 ARG A 15 10.488 7.594 -10.963 1.00 52.24 N ATOM 190 NH2 ARG A 15 9.084 5.781 -11.044 1.00 31.24 N ATOM 0 H ARG A 15 7.419 8.465 -5.001 1.00 10.33 H new ATOM 0 HA ARG A 15 9.648 6.848 -3.907 1.00 12.31 H new ATOM 0 HB2 ARG A 15 10.803 7.609 -6.067 1.00 32.01 H new ATOM 0 HB3 ARG A 15 9.574 6.369 -6.217 1.00 32.01 H new ATOM 0 HG2 ARG A 15 7.958 7.939 -7.068 1.00 71.44 H new ATOM 0 HG3 ARG A 15 8.965 9.310 -6.646 1.00 71.44 H new ATOM 0 HD2 ARG A 15 9.463 9.144 -8.896 1.00 43.23 H new ATOM 0 HD3 ARG A 15 10.731 8.127 -8.239 1.00 43.23 H new ATOM 0 HE ARG A 15 8.460 6.475 -8.738 1.00 52.23 H new ATOM 0 HH11 ARG A 15 10.870 8.395 -10.460 1.00 52.24 H new ATOM 0 HH12 ARG A 15 10.806 7.387 -11.910 1.00 52.24 H new ATOM 0 HH21 ARG A 15 8.383 5.185 -10.603 1.00 31.24 H new ATOM 0 HH22 ARG A 15 9.405 5.577 -11.990 1.00 31.24 H new ATOM 204 N LEU A 16 10.678 8.861 -2.926 1.00 13.11 N ATOM 205 CA LEU A 16 11.335 10.022 -2.335 1.00 32.31 C ATOM 206 C LEU A 16 12.730 10.214 -2.919 1.00 65.35 C ATOM 207 O LEU A 16 13.429 9.244 -3.213 1.00 72.12 O ATOM 208 CB LEU A 16 11.423 9.864 -0.816 1.00 11.11 C ATOM 209 CG LEU A 16 10.213 10.353 -0.019 1.00 73.41 C ATOM 210 CD1 LEU A 16 10.004 11.845 -0.227 1.00 33.53 C ATOM 211 CD2 LEU A 16 8.965 9.577 -0.416 1.00 12.14 C ATOM 0 H LEU A 16 10.844 7.985 -2.430 1.00 13.11 H new ATOM 0 HA LEU A 16 10.739 10.904 -2.569 1.00 32.31 H new ATOM 0 HB2 LEU A 16 11.580 8.810 -0.589 1.00 11.11 H new ATOM 0 HB3 LEU A 16 12.305 10.401 -0.465 1.00 11.11 H new ATOM 0 HG LEU A 16 10.404 10.178 1.040 1.00 73.41 H new ATOM 0 HD11 LEU A 16 9.139 12.175 0.348 1.00 33.53 H new ATOM 0 HD12 LEU A 16 10.889 12.386 0.107 1.00 33.53 H new ATOM 0 HD13 LEU A 16 9.834 12.045 -1.285 1.00 33.53 H new ATOM 0 HD21 LEU A 16 8.113 9.938 0.161 1.00 12.14 H new ATOM 0 HD22 LEU A 16 8.770 9.720 -1.479 1.00 12.14 H new ATOM 0 HD23 LEU A 16 9.117 8.517 -0.215 1.00 12.14 H new ATOM 223 N GLN A 17 13.130 11.471 -3.083 1.00 62.32 N ATOM 224 CA GLN A 17 14.443 11.789 -3.631 1.00 44.01 C ATOM 225 C GLN A 17 15.542 11.049 -2.876 1.00 4.14 C ATOM 226 O GLN A 17 16.468 10.507 -3.480 1.00 12.22 O ATOM 227 CB GLN A 17 14.693 13.297 -3.570 1.00 72.04 C ATOM 228 CG GLN A 17 15.625 13.804 -4.659 1.00 22.31 C ATOM 229 CD GLN A 17 15.376 15.257 -5.010 1.00 45.33 C ATOM 230 OE1 GLN A 17 14.310 15.613 -5.513 1.00 20.22 O ATOM 231 NE2 GLN A 17 16.362 16.107 -4.747 1.00 42.21 N ATOM 0 H GLN A 17 12.564 12.285 -2.844 1.00 62.32 H new ATOM 0 HA GLN A 17 14.462 11.466 -4.672 1.00 44.01 H new ATOM 0 HB2 GLN A 17 13.739 13.818 -3.648 1.00 72.04 H new ATOM 0 HB3 GLN A 17 15.115 13.548 -2.597 1.00 72.04 H new ATOM 0 HG2 GLN A 17 16.658 13.685 -4.332 1.00 22.31 H new ATOM 0 HG3 GLN A 17 15.501 13.192 -5.552 1.00 22.31 H new ATOM 0 HE21 GLN A 17 17.229 15.769 -4.330 1.00 42.21 H new ATOM 0 HE22 GLN A 17 16.252 17.098 -4.962 1.00 42.21 H new ATOM 240 N SER A 18 15.434 11.031 -1.551 1.00 0.11 N ATOM 241 CA SER A 18 16.421 10.361 -0.712 1.00 41.23 C ATOM 242 C SER A 18 16.595 8.905 -1.135 1.00 14.53 C ATOM 243 O SER A 18 17.697 8.361 -1.088 1.00 33.23 O ATOM 244 CB SER A 18 16.004 10.431 0.758 1.00 50.20 C ATOM 245 OG SER A 18 14.624 10.149 0.910 1.00 33.25 O ATOM 0 H SER A 18 14.673 11.473 -1.035 1.00 0.11 H new ATOM 0 HA SER A 18 17.375 10.874 -0.836 1.00 41.23 H new ATOM 0 HB2 SER A 18 16.590 9.720 1.340 1.00 50.20 H new ATOM 0 HB3 SER A 18 16.222 11.423 1.154 1.00 50.20 H new ATOM 0 HG SER A 18 14.383 10.198 1.859 1.00 33.25 H new ATOM 251 N GLY A 19 15.496 8.281 -1.548 1.00 30.41 N ATOM 252 CA GLY A 19 15.547 6.894 -1.973 1.00 33.13 C ATOM 253 C GLY A 19 14.788 5.973 -1.038 1.00 23.04 C ATOM 254 O GLY A 19 15.308 4.941 -0.616 1.00 24.44 O ATOM 0 H GLY A 19 14.572 8.711 -1.596 1.00 30.41 H new ATOM 0 HA2 GLY A 19 15.132 6.809 -2.977 1.00 33.13 H new ATOM 0 HA3 GLY A 19 16.587 6.573 -2.030 1.00 33.13 H new ATOM 258 N ALA A 20 13.556 6.348 -0.712 1.00 34.34 N ATOM 259 CA ALA A 20 12.724 5.548 0.179 1.00 24.34 C ATOM 260 C ALA A 20 11.267 5.563 -0.268 1.00 52.15 C ATOM 261 O ALA A 20 10.930 6.151 -1.296 1.00 52.21 O ATOM 262 CB ALA A 20 12.845 6.054 1.609 1.00 34.43 C ATOM 0 H ALA A 20 13.111 7.201 -1.051 1.00 34.34 H new ATOM 0 HA ALA A 20 13.078 4.518 0.138 1.00 24.34 H new ATOM 0 HB1 ALA A 20 12.219 5.448 2.264 1.00 34.43 H new ATOM 0 HB2 ALA A 20 13.883 5.984 1.933 1.00 34.43 H new ATOM 0 HB3 ALA A 20 12.520 7.093 1.656 1.00 34.43 H new ATOM 268 N TRP A 21 10.408 4.913 0.508 1.00 54.11 N ATOM 269 CA TRP A 21 8.986 4.852 0.190 1.00 75.11 C ATOM 270 C TRP A 21 8.178 5.736 1.134 1.00 60.11 C ATOM 271 O TRP A 21 8.357 5.687 2.350 1.00 11.31 O ATOM 272 CB TRP A 21 8.486 3.409 0.270 1.00 34.42 C ATOM 273 CG TRP A 21 8.649 2.798 1.629 1.00 0.13 C ATOM 274 CD1 TRP A 21 9.771 2.203 2.131 1.00 61.53 C ATOM 275 CD2 TRP A 21 7.658 2.722 2.659 1.00 14.34 C ATOM 276 NE1 TRP A 21 9.537 1.761 3.411 1.00 72.14 N ATOM 277 CE2 TRP A 21 8.248 2.068 3.759 1.00 42.45 C ATOM 278 CE3 TRP A 21 6.330 3.145 2.761 1.00 35.23 C ATOM 279 CZ2 TRP A 21 7.555 1.827 4.941 1.00 15.55 C ATOM 280 CZ3 TRP A 21 5.642 2.905 3.936 1.00 64.41 C ATOM 281 CH2 TRP A 21 6.256 2.252 5.014 1.00 74.25 C ATOM 0 H TRP A 21 10.671 4.421 1.362 1.00 54.11 H new ATOM 0 HA TRP A 21 8.851 5.220 -0.827 1.00 75.11 H new ATOM 0 HB2 TRP A 21 7.433 3.381 -0.009 1.00 34.42 H new ATOM 0 HB3 TRP A 21 9.025 2.804 -0.459 1.00 34.42 H new ATOM 0 HD1 TRP A 21 10.705 2.096 1.600 1.00 61.53 H new ATOM 0 HE1 TRP A 21 10.213 1.282 4.006 1.00 72.14 H new ATOM 0 HE3 TRP A 21 5.850 3.651 1.936 1.00 35.23 H new ATOM 0 HZ2 TRP A 21 8.026 1.322 5.772 1.00 15.55 H new ATOM 0 HZ3 TRP A 21 4.615 3.226 4.025 1.00 64.41 H new ATOM 0 HH2 TRP A 21 5.693 2.081 5.920 1.00 74.25 H new ATOM 292 N GLY A 22 7.288 6.544 0.565 1.00 31.34 N ATOM 293 CA GLY A 22 6.466 7.427 1.372 1.00 3.10 C ATOM 294 C GLY A 22 4.991 7.306 1.045 1.00 1.10 C ATOM 295 O GLY A 22 4.613 6.630 0.088 1.00 60.20 O ATOM 0 H GLY A 22 7.122 6.603 -0.440 1.00 31.34 H new ATOM 0 HA2 GLY A 22 6.621 7.199 2.427 1.00 3.10 H new ATOM 0 HA3 GLY A 22 6.786 8.458 1.218 1.00 3.10 H new ATOM 299 N CYS A 23 4.154 7.962 1.842 1.00 23.33 N ATOM 300 CA CYS A 23 2.712 7.924 1.635 1.00 72.51 C ATOM 301 C CYS A 23 2.265 9.054 0.712 1.00 32.32 C ATOM 302 O CYS A 23 2.681 10.202 0.872 1.00 71.35 O ATOM 303 CB CYS A 23 1.980 8.025 2.975 1.00 60.33 C ATOM 304 SG CYS A 23 2.412 6.710 4.159 1.00 25.12 S ATOM 0 H CYS A 23 4.451 8.527 2.638 1.00 23.33 H new ATOM 0 HA CYS A 23 2.463 6.973 1.164 1.00 72.51 H new ATOM 0 HB2 CYS A 23 2.202 8.992 3.426 1.00 60.33 H new ATOM 0 HB3 CYS A 23 0.906 7.997 2.793 1.00 60.33 H new ATOM 309 N CYS A 24 1.415 8.721 -0.253 1.00 75.41 N ATOM 310 CA CYS A 24 0.910 9.706 -1.202 1.00 62.42 C ATOM 311 C CYS A 24 -0.607 9.608 -1.333 1.00 11.02 C ATOM 312 O CYS A 24 -1.191 8.546 -1.117 1.00 70.13 O ATOM 313 CB CYS A 24 1.565 9.508 -2.571 1.00 33.31 C ATOM 314 SG CYS A 24 3.088 10.477 -2.814 1.00 14.40 S ATOM 0 H CYS A 24 1.061 7.776 -0.399 1.00 75.41 H new ATOM 0 HA CYS A 24 1.161 10.698 -0.826 1.00 62.42 H new ATOM 0 HB2 CYS A 24 1.795 8.451 -2.702 1.00 33.31 H new ATOM 0 HB3 CYS A 24 0.848 9.777 -3.347 1.00 33.31 H new TER 319 CYS A 24