USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 151 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+ 164:sc= -0.0852 (180deg=-0.291) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 19:sc= 0.343 USER MOD Single : A 12 GLN : amide:sc= -0.0482 K(o=-0.048,f=-1.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0486 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.377 -0.125 -0.157 1.00 41.00 N ATOM 2 CA CYS A 1 2.102 -0.103 -1.422 1.00 13.11 C ATOM 3 C CYS A 1 2.645 1.293 -1.713 1.00 25.10 C ATOM 4 O CYS A 1 2.190 2.292 -1.157 1.00 14.30 O ATOM 5 CB CYS A 1 1.190 -0.555 -2.564 1.00 73.20 C ATOM 6 SG CYS A 1 1.222 -2.350 -2.875 1.00 12.11 S ATOM 0 H1 CYS A 1 0.795 -0.986 -0.105 1.00 41.00 H new ATOM 0 H2 CYS A 1 2.055 -0.117 0.632 1.00 41.00 H new ATOM 0 H3 CYS A 1 0.763 0.712 -0.094 1.00 41.00 H new ATOM 0 HA CYS A 1 2.943 -0.792 -1.343 1.00 13.11 H new ATOM 0 HB2 CYS A 1 0.167 -0.254 -2.338 1.00 73.20 H new ATOM 0 HB3 CYS A 1 1.482 -0.034 -3.476 1.00 73.20 H new ATOM 11 N PRO A 2 3.644 1.365 -2.606 1.00 32.51 N ATOM 12 CA PRO A 2 4.271 2.632 -2.992 1.00 61.11 C ATOM 13 C PRO A 2 3.339 3.512 -3.817 1.00 52.42 C ATOM 14 O PRO A 2 3.394 4.739 -3.735 1.00 11.54 O ATOM 15 CB PRO A 2 5.473 2.192 -3.832 1.00 31.44 C ATOM 16 CG PRO A 2 5.092 0.854 -4.366 1.00 22.03 C ATOM 17 CD PRO A 2 4.237 0.214 -3.308 1.00 32.33 C ATOM 0 HA PRO A 2 4.538 3.235 -2.124 1.00 61.11 H new ATOM 0 HB2 PRO A 2 5.672 2.898 -4.638 1.00 31.44 H new ATOM 0 HB3 PRO A 2 6.378 2.134 -3.228 1.00 31.44 H new ATOM 0 HG2 PRO A 2 4.546 0.949 -5.304 1.00 22.03 H new ATOM 0 HG3 PRO A 2 5.976 0.250 -4.572 1.00 22.03 H new ATOM 0 HD2 PRO A 2 3.472 -0.428 -3.744 1.00 32.33 H new ATOM 0 HD3 PRO A 2 4.828 -0.406 -2.634 1.00 32.33 H new ATOM 25 N ASP A 3 2.483 2.878 -4.612 1.00 5.52 N ATOM 26 CA ASP A 3 1.538 3.605 -5.451 1.00 74.32 C ATOM 27 C ASP A 3 0.746 4.616 -4.628 1.00 72.01 C ATOM 28 O ASP A 3 0.660 4.525 -3.403 1.00 52.03 O ATOM 29 CB ASP A 3 0.582 2.630 -6.141 1.00 31.33 C ATOM 30 CG ASP A 3 1.123 2.128 -7.465 1.00 72.10 C ATOM 31 OD1 ASP A 3 1.366 2.963 -8.362 1.00 31.23 O ATOM 32 OD2 ASP A 3 1.304 0.900 -7.605 1.00 10.44 O ATOM 0 H ASP A 3 2.425 1.863 -4.693 1.00 5.52 H new ATOM 0 HA ASP A 3 2.104 4.145 -6.209 1.00 74.32 H new ATOM 0 HB2 ASP A 3 0.396 1.781 -5.483 1.00 31.33 H new ATOM 0 HB3 ASP A 3 -0.377 3.122 -6.306 1.00 31.33 H new ATOM 37 N PRO A 4 0.154 5.604 -5.315 1.00 12.53 N ATOM 38 CA PRO A 4 -0.641 6.652 -4.667 1.00 41.43 C ATOM 39 C PRO A 4 -1.956 6.121 -4.108 1.00 71.43 C ATOM 40 O PRO A 4 -2.449 6.602 -3.088 1.00 43.31 O ATOM 41 CB PRO A 4 -0.905 7.648 -5.800 1.00 2.03 C ATOM 42 CG PRO A 4 -0.816 6.837 -7.046 1.00 21.41 C ATOM 43 CD PRO A 4 0.214 5.775 -6.776 1.00 62.12 C ATOM 0 HA PRO A 4 -0.123 7.085 -3.811 1.00 41.43 H new ATOM 0 HB2 PRO A 4 -1.886 8.112 -5.699 1.00 2.03 H new ATOM 0 HB3 PRO A 4 -0.170 8.453 -5.798 1.00 2.03 H new ATOM 0 HG2 PRO A 4 -1.780 6.392 -7.292 1.00 21.41 H new ATOM 0 HG3 PRO A 4 -0.525 7.456 -7.895 1.00 21.41 H new ATOM 0 HD2 PRO A 4 -0.019 4.847 -7.299 1.00 62.12 H new ATOM 0 HD3 PRO A 4 1.206 6.085 -7.104 1.00 62.12 H new ATOM 51 N VAL A 5 -2.521 5.124 -4.783 1.00 24.12 N ATOM 52 CA VAL A 5 -3.778 4.525 -4.352 1.00 55.33 C ATOM 53 C VAL A 5 -3.679 4.008 -2.922 1.00 35.42 C ATOM 54 O VAL A 5 -2.632 4.112 -2.284 1.00 3.33 O ATOM 55 CB VAL A 5 -4.195 3.367 -5.278 1.00 63.02 C ATOM 56 CG1 VAL A 5 -4.260 3.836 -6.724 1.00 34.23 C ATOM 57 CG2 VAL A 5 -3.234 2.197 -5.132 1.00 21.33 C ATOM 0 H VAL A 5 -2.128 4.715 -5.630 1.00 24.12 H new ATOM 0 HA VAL A 5 -4.534 5.308 -4.400 1.00 55.33 H new ATOM 0 HB VAL A 5 -5.190 3.031 -4.985 1.00 63.02 H new ATOM 0 HG11 VAL A 5 -4.556 3.004 -7.363 1.00 34.23 H new ATOM 0 HG12 VAL A 5 -4.990 4.640 -6.813 1.00 34.23 H new ATOM 0 HG13 VAL A 5 -3.280 4.200 -7.033 1.00 34.23 H new ATOM 0 HG21 VAL A 5 -3.543 1.387 -5.793 1.00 21.33 H new ATOM 0 HG22 VAL A 5 -2.227 2.518 -5.398 1.00 21.33 H new ATOM 0 HG23 VAL A 5 -3.242 1.846 -4.100 1.00 21.33 H new ATOM 67 N TYR A 6 -4.777 3.448 -2.424 1.00 4.31 N ATOM 68 CA TYR A 6 -4.814 2.915 -1.067 1.00 55.22 C ATOM 69 C TYR A 6 -3.669 1.935 -0.835 1.00 3.12 C ATOM 70 O TYR A 6 -3.399 1.067 -1.665 1.00 74.25 O ATOM 71 CB TYR A 6 -6.153 2.223 -0.806 1.00 13.20 C ATOM 72 CG TYR A 6 -7.353 3.060 -1.189 1.00 3.51 C ATOM 73 CD1 TYR A 6 -8.004 2.863 -2.400 1.00 42.35 C ATOM 74 CD2 TYR A 6 -7.834 4.049 -0.340 1.00 12.21 C ATOM 75 CE1 TYR A 6 -9.100 3.626 -2.755 1.00 4.30 C ATOM 76 CE2 TYR A 6 -8.930 4.816 -0.685 1.00 71.14 C ATOM 77 CZ TYR A 6 -9.559 4.601 -1.894 1.00 32.10 C ATOM 78 OH TYR A 6 -10.650 5.364 -2.242 1.00 73.55 O ATOM 0 H TYR A 6 -5.652 3.352 -2.939 1.00 4.31 H new ATOM 0 HA TYR A 6 -4.701 3.748 -0.373 1.00 55.22 H new ATOM 0 HB2 TYR A 6 -6.182 1.286 -1.362 1.00 13.20 H new ATOM 0 HB3 TYR A 6 -6.221 1.969 0.252 1.00 13.20 H new ATOM 0 HD1 TYR A 6 -7.647 2.100 -3.076 1.00 42.35 H new ATOM 0 HD2 TYR A 6 -7.343 4.221 0.606 1.00 12.21 H new ATOM 0 HE1 TYR A 6 -9.594 3.460 -3.701 1.00 4.30 H new ATOM 0 HE2 TYR A 6 -9.292 5.579 -0.012 1.00 71.14 H new ATOM 0 HH TYR A 6 -10.844 6.004 -1.525 1.00 73.55 H new ATOM 88 N THR A 7 -2.996 2.080 0.303 1.00 50.22 N ATOM 89 CA THR A 7 -1.879 1.210 0.647 1.00 61.45 C ATOM 90 C THR A 7 -2.369 -0.097 1.260 1.00 63.11 C ATOM 91 O THR A 7 -3.158 -0.094 2.205 1.00 2.12 O ATOM 92 CB THR A 7 -0.914 1.896 1.632 1.00 52.13 C ATOM 93 OG1 THR A 7 -1.540 2.038 2.912 1.00 71.12 O ATOM 94 CG2 THR A 7 -0.493 3.263 1.113 1.00 32.12 C ATOM 0 H THR A 7 -3.206 2.793 1.002 1.00 50.22 H new ATOM 0 HA THR A 7 -1.348 0.997 -0.281 1.00 61.45 H new ATOM 0 HB THR A 7 -0.025 1.273 1.730 1.00 52.13 H new ATOM 0 HG1 THR A 7 -2.296 1.418 2.977 1.00 71.12 H new ATOM 0 HG21 THR A 7 0.188 3.729 1.825 1.00 32.12 H new ATOM 0 HG22 THR A 7 0.009 3.149 0.152 1.00 32.12 H new ATOM 0 HG23 THR A 7 -1.374 3.892 0.989 1.00 32.12 H new ATOM 102 N CYS A 8 -1.896 -1.214 0.717 1.00 3.01 N ATOM 103 CA CYS A 8 -2.285 -2.529 1.211 1.00 60.31 C ATOM 104 C CYS A 8 -1.121 -3.208 1.926 1.00 24.23 C ATOM 105 O CYS A 8 0.028 -2.780 1.810 1.00 14.41 O ATOM 106 CB CYS A 8 -2.770 -3.408 0.056 1.00 52.41 C ATOM 107 SG CYS A 8 -4.024 -4.639 0.535 1.00 72.35 S ATOM 0 H CYS A 8 -1.242 -1.234 -0.066 1.00 3.01 H new ATOM 0 HA CYS A 8 -3.098 -2.395 1.924 1.00 60.31 H new ATOM 0 HB2 CYS A 8 -3.183 -2.769 -0.724 1.00 52.41 H new ATOM 0 HB3 CYS A 8 -1.914 -3.926 -0.376 1.00 52.41 H new ATOM 112 N ARG A 9 -1.426 -4.270 2.666 1.00 44.52 N ATOM 113 CA ARG A 9 -0.405 -5.007 3.401 1.00 74.42 C ATOM 114 C ARG A 9 0.751 -5.396 2.484 1.00 73.30 C ATOM 115 O ARG A 9 0.624 -5.420 1.260 1.00 54.44 O ATOM 116 CB ARG A 9 -1.010 -6.261 4.036 1.00 13.42 C ATOM 117 CG ARG A 9 -1.581 -6.024 5.425 1.00 74.32 C ATOM 118 CD ARG A 9 -2.905 -5.279 5.363 1.00 13.33 C ATOM 119 NE ARG A 9 -3.995 -6.135 4.902 1.00 2.03 N ATOM 120 CZ ARG A 9 -4.644 -6.987 5.689 1.00 45.52 C ATOM 121 NH1 ARG A 9 -4.314 -7.094 6.969 1.00 74.54 N ATOM 122 NH2 ARG A 9 -5.624 -7.732 5.195 1.00 12.15 N ATOM 0 H ARG A 9 -2.371 -4.639 2.772 1.00 44.52 H new ATOM 0 HA ARG A 9 -0.020 -4.358 4.188 1.00 74.42 H new ATOM 0 HB2 ARG A 9 -1.799 -6.642 3.388 1.00 13.42 H new ATOM 0 HB3 ARG A 9 -0.244 -7.034 4.094 1.00 13.42 H new ATOM 0 HG2 ARG A 9 -1.723 -6.980 5.929 1.00 74.32 H new ATOM 0 HG3 ARG A 9 -0.868 -5.453 6.020 1.00 74.32 H new ATOM 0 HD2 ARG A 9 -3.146 -4.886 6.351 1.00 13.33 H new ATOM 0 HD3 ARG A 9 -2.808 -4.424 4.694 1.00 13.33 H new ATOM 0 HE ARG A 9 -4.273 -6.076 3.923 1.00 2.03 H new ATOM 0 HH11 ARG A 9 -3.561 -6.522 7.351 1.00 74.54 H new ATOM 0 HH12 ARG A 9 -4.813 -7.748 7.571 1.00 74.54 H new ATOM 0 HH21 ARG A 9 -5.880 -7.651 4.211 1.00 12.15 H new ATOM 0 HH22 ARG A 9 -6.122 -8.386 5.799 1.00 12.15 H new ATOM 136 N PRO A 10 1.906 -5.709 3.089 1.00 45.23 N ATOM 137 CA PRO A 10 3.107 -6.102 2.346 1.00 64.32 C ATOM 138 C PRO A 10 2.963 -7.474 1.696 1.00 64.13 C ATOM 139 O PRO A 10 3.303 -7.657 0.528 1.00 61.04 O ATOM 140 CB PRO A 10 4.196 -6.132 3.421 1.00 0.05 C ATOM 141 CG PRO A 10 3.464 -6.380 4.695 1.00 73.11 C ATOM 142 CD PRO A 10 2.130 -5.703 4.544 1.00 13.52 C ATOM 0 HA PRO A 10 3.319 -5.418 1.524 1.00 64.32 H new ATOM 0 HB2 PRO A 10 4.925 -6.918 3.224 1.00 0.05 H new ATOM 0 HB3 PRO A 10 4.744 -5.190 3.456 1.00 0.05 H new ATOM 0 HG2 PRO A 10 3.342 -7.448 4.873 1.00 73.11 H new ATOM 0 HG3 PRO A 10 4.013 -5.976 5.546 1.00 73.11 H new ATOM 0 HD2 PRO A 10 1.344 -6.242 5.074 1.00 13.52 H new ATOM 0 HD3 PRO A 10 2.147 -4.689 4.944 1.00 13.52 H new ATOM 150 N GLY A 11 2.457 -8.436 2.461 1.00 74.42 N ATOM 151 CA GLY A 11 2.276 -9.779 1.941 1.00 23.53 C ATOM 152 C GLY A 11 1.101 -9.880 0.990 1.00 71.14 C ATOM 153 O GLY A 11 1.131 -10.659 0.037 1.00 31.03 O ATOM 0 H GLY A 11 2.169 -8.310 3.431 1.00 74.42 H new ATOM 0 HA2 GLY A 11 3.184 -10.091 1.425 1.00 23.53 H new ATOM 0 HA3 GLY A 11 2.128 -10.470 2.771 1.00 23.53 H new ATOM 157 N GLN A 12 0.063 -9.091 1.248 1.00 33.53 N ATOM 158 CA GLN A 12 -1.129 -9.098 0.408 1.00 42.30 C ATOM 159 C GLN A 12 -1.009 -8.071 -0.714 1.00 32.23 C ATOM 160 O GLN A 12 -0.527 -6.958 -0.503 1.00 2.11 O ATOM 161 CB GLN A 12 -2.373 -8.809 1.249 1.00 14.31 C ATOM 162 CG GLN A 12 -2.586 -9.800 2.382 1.00 61.34 C ATOM 163 CD GLN A 12 -4.012 -9.803 2.895 1.00 12.43 C ATOM 164 OE1 GLN A 12 -4.867 -9.074 2.391 1.00 71.02 O ATOM 165 NE2 GLN A 12 -4.277 -10.624 3.904 1.00 20.23 N ATOM 0 H GLN A 12 0.023 -8.439 2.032 1.00 33.53 H new ATOM 0 HA GLN A 12 -1.223 -10.088 -0.038 1.00 42.30 H new ATOM 0 HB2 GLN A 12 -2.294 -7.805 1.666 1.00 14.31 H new ATOM 0 HB3 GLN A 12 -3.249 -8.817 0.601 1.00 14.31 H new ATOM 0 HG2 GLN A 12 -2.326 -10.801 2.038 1.00 61.34 H new ATOM 0 HG3 GLN A 12 -1.910 -9.559 3.202 1.00 61.34 H new ATOM 0 HE21 GLN A 12 -3.538 -11.211 4.292 1.00 20.23 H new ATOM 0 HE22 GLN A 12 -5.219 -10.668 4.292 1.00 20.23 H new ATOM 174 N THR A 13 -1.451 -8.453 -1.908 1.00 52.21 N ATOM 175 CA THR A 13 -1.392 -7.567 -3.064 1.00 13.33 C ATOM 176 C THR A 13 -2.253 -6.326 -2.850 1.00 25.51 C ATOM 177 O THR A 13 -3.175 -6.331 -2.035 1.00 34.43 O ATOM 178 CB THR A 13 -1.855 -8.284 -4.346 1.00 13.12 C ATOM 179 OG1 THR A 13 -1.544 -9.679 -4.266 1.00 61.32 O ATOM 180 CG2 THR A 13 -1.191 -7.680 -5.574 1.00 22.12 C ATOM 0 H THR A 13 -1.854 -9.370 -2.100 1.00 52.21 H new ATOM 0 HA THR A 13 -0.350 -7.268 -3.180 1.00 13.33 H new ATOM 0 HB THR A 13 -2.934 -8.158 -4.438 1.00 13.12 H new ATOM 0 HG1 THR A 13 -1.843 -10.128 -5.084 1.00 61.32 H new ATOM 0 HG21 THR A 13 -1.534 -8.203 -6.467 1.00 22.12 H new ATOM 0 HG22 THR A 13 -1.454 -6.625 -5.648 1.00 22.12 H new ATOM 0 HG23 THR A 13 -0.109 -7.779 -5.488 1.00 22.12 H new ATOM 188 N CYS A 14 -1.945 -5.265 -3.587 1.00 53.35 N ATOM 189 CA CYS A 14 -2.690 -4.016 -3.479 1.00 73.33 C ATOM 190 C CYS A 14 -3.418 -3.703 -4.783 1.00 53.52 C ATOM 191 O CYS A 14 -2.796 -3.569 -5.837 1.00 13.44 O ATOM 192 CB CYS A 14 -1.749 -2.866 -3.118 1.00 43.35 C ATOM 193 SG CYS A 14 -0.297 -2.723 -4.210 1.00 10.23 S ATOM 0 H CYS A 14 -1.184 -5.245 -4.266 1.00 53.35 H new ATOM 0 HA CYS A 14 -3.431 -4.131 -2.688 1.00 73.33 H new ATOM 0 HB2 CYS A 14 -2.307 -1.930 -3.149 1.00 43.35 H new ATOM 0 HB3 CYS A 14 -1.407 -2.999 -2.092 1.00 43.35 H new ATOM 198 N ALA A 15 -4.740 -3.587 -4.703 1.00 42.55 N ATOM 199 CA ALA A 15 -5.552 -3.286 -5.876 1.00 34.43 C ATOM 200 C ALA A 15 -6.099 -1.864 -5.815 1.00 70.13 C ATOM 201 O ALA A 15 -6.157 -1.256 -4.746 1.00 74.42 O ATOM 202 CB ALA A 15 -6.692 -4.287 -5.998 1.00 70.02 C ATOM 0 H ALA A 15 -5.271 -3.697 -3.839 1.00 42.55 H new ATOM 0 HA ALA A 15 -4.916 -3.365 -6.758 1.00 34.43 H new ATOM 0 HB1 ALA A 15 -7.291 -4.051 -6.878 1.00 70.02 H new ATOM 0 HB2 ALA A 15 -6.284 -5.293 -6.096 1.00 70.02 H new ATOM 0 HB3 ALA A 15 -7.319 -4.235 -5.108 1.00 70.02 H new ATOM 208 N ARG A 16 -6.498 -1.339 -6.969 1.00 45.32 N ATOM 209 CA ARG A 16 -7.038 0.013 -7.047 1.00 45.31 C ATOM 210 C ARG A 16 -8.425 0.009 -7.683 1.00 64.11 C ATOM 211 O ARG A 16 -8.704 -0.783 -8.582 1.00 42.35 O ATOM 212 CB ARG A 16 -6.099 0.915 -7.851 1.00 61.32 C ATOM 213 CG ARG A 16 -5.894 0.455 -9.286 1.00 10.34 C ATOM 214 CD ARG A 16 -4.711 -0.492 -9.403 1.00 63.53 C ATOM 215 NE ARG A 16 -3.475 0.213 -9.735 1.00 34.35 N ATOM 216 CZ ARG A 16 -2.297 -0.388 -9.858 1.00 1.31 C ATOM 217 NH1 ARG A 16 -2.194 -1.697 -9.679 1.00 34.42 N ATOM 218 NH2 ARG A 16 -1.218 0.322 -10.161 1.00 42.35 N ATOM 0 H ARG A 16 -6.457 -1.829 -7.863 1.00 45.32 H new ATOM 0 HA ARG A 16 -7.124 0.402 -6.032 1.00 45.31 H new ATOM 0 HB2 ARG A 16 -6.499 1.929 -7.857 1.00 61.32 H new ATOM 0 HB3 ARG A 16 -5.132 0.957 -7.350 1.00 61.32 H new ATOM 0 HG2 ARG A 16 -6.796 -0.042 -9.642 1.00 10.34 H new ATOM 0 HG3 ARG A 16 -5.733 1.321 -9.928 1.00 10.34 H new ATOM 0 HD2 ARG A 16 -4.581 -1.028 -8.463 1.00 63.53 H new ATOM 0 HD3 ARG A 16 -4.919 -1.239 -10.169 1.00 63.53 H new ATOM 0 HE ARG A 16 -3.519 1.222 -9.880 1.00 34.35 H new ATOM 0 HH11 ARG A 16 -3.021 -2.247 -9.446 1.00 34.42 H new ATOM 0 HH12 ARG A 16 -1.288 -2.155 -9.774 1.00 34.42 H new ATOM 0 HH21 ARG A 16 -1.293 1.330 -10.300 1.00 42.35 H new ATOM 0 HH22 ARG A 16 -0.313 -0.140 -10.255 1.00 42.35 H new ATOM 232 N GLY A 17 -9.291 0.899 -7.208 1.00 43.03 N ATOM 233 CA GLY A 17 -10.638 0.980 -7.741 1.00 50.53 C ATOM 234 C GLY A 17 -11.343 -0.362 -7.744 1.00 45.31 C ATOM 235 O GLY A 17 -11.489 -0.992 -8.792 1.00 71.30 O ATOM 0 H GLY A 17 -9.084 1.565 -6.464 1.00 43.03 H new ATOM 0 HA2 GLY A 17 -11.217 1.690 -7.150 1.00 50.53 H new ATOM 0 HA3 GLY A 17 -10.600 1.369 -8.759 1.00 50.53 H new ATOM 239 N LEU A 18 -11.779 -0.801 -6.569 1.00 24.51 N ATOM 240 CA LEU A 18 -12.471 -2.079 -6.439 1.00 25.21 C ATOM 241 C LEU A 18 -13.787 -1.912 -5.686 1.00 45.31 C ATOM 242 O LEU A 18 -13.855 -2.137 -4.477 1.00 55.34 O ATOM 243 CB LEU A 18 -11.581 -3.092 -5.715 1.00 53.14 C ATOM 244 CG LEU A 18 -10.707 -3.975 -6.607 1.00 13.03 C ATOM 245 CD1 LEU A 18 -9.830 -4.884 -5.761 1.00 25.33 C ATOM 246 CD2 LEU A 18 -11.570 -4.795 -7.555 1.00 42.11 C ATOM 0 H LEU A 18 -11.666 -0.291 -5.693 1.00 24.51 H new ATOM 0 HA LEU A 18 -12.691 -2.448 -7.441 1.00 25.21 H new ATOM 0 HB2 LEU A 18 -10.932 -2.549 -5.027 1.00 53.14 H new ATOM 0 HB3 LEU A 18 -12.217 -3.738 -5.110 1.00 53.14 H new ATOM 0 HG LEU A 18 -10.060 -3.331 -7.202 1.00 13.03 H new ATOM 0 HD11 LEU A 18 -9.215 -5.505 -6.412 1.00 25.33 H new ATOM 0 HD12 LEU A 18 -9.186 -4.278 -5.123 1.00 25.33 H new ATOM 0 HD13 LEU A 18 -10.459 -5.522 -5.140 1.00 25.33 H new ATOM 0 HD21 LEU A 18 -10.932 -5.417 -8.182 1.00 42.11 H new ATOM 0 HD22 LEU A 18 -12.242 -5.430 -6.978 1.00 42.11 H new ATOM 0 HD23 LEU A 18 -12.156 -4.126 -8.185 1.00 42.11 H new ATOM 258 N HIS A 19 -14.830 -1.517 -6.409 1.00 61.11 N ATOM 259 CA HIS A 19 -16.145 -1.322 -5.810 1.00 34.31 C ATOM 260 C HIS A 19 -16.064 -0.375 -4.617 1.00 30.14 C ATOM 261 O HIS A 19 -16.767 -0.552 -3.622 1.00 44.53 O ATOM 262 CB HIS A 19 -16.733 -2.664 -5.372 1.00 13.03 C ATOM 263 CG HIS A 19 -16.637 -3.731 -6.419 1.00 14.42 C ATOM 264 ND1 HIS A 19 -17.529 -3.841 -7.464 1.00 73.15 N ATOM 265 CD2 HIS A 19 -15.746 -4.737 -6.578 1.00 74.02 C ATOM 266 CE1 HIS A 19 -17.192 -4.870 -8.221 1.00 33.41 C ATOM 267 NE2 HIS A 19 -16.113 -5.431 -7.705 1.00 53.10 N ATOM 0 H HIS A 19 -14.790 -1.326 -7.410 1.00 61.11 H new ATOM 0 HA HIS A 19 -16.797 -0.876 -6.561 1.00 34.31 H new ATOM 0 HB2 HIS A 19 -16.217 -3.001 -4.473 1.00 13.03 H new ATOM 0 HB3 HIS A 19 -17.780 -2.522 -5.104 1.00 13.03 H new ATOM 0 HD2 HIS A 19 -14.903 -4.954 -5.938 1.00 74.02 H new ATOM 0 HE1 HIS A 19 -17.710 -5.197 -9.110 1.00 33.41 H new ATOM 0 HE2 HIS A 19 -15.631 -6.247 -8.082 1.00 53.10 H new ATOM 275 N GLY A 20 -15.201 0.631 -4.723 1.00 24.40 N ATOM 276 CA GLY A 20 -15.043 1.590 -3.646 1.00 23.25 C ATOM 277 C GLY A 20 -14.466 0.963 -2.391 1.00 55.33 C ATOM 278 O GLY A 20 -14.625 1.497 -1.293 1.00 51.02 O ATOM 0 H GLY A 20 -14.608 0.799 -5.536 1.00 24.40 H new ATOM 0 HA2 GLY A 20 -14.392 2.399 -3.977 1.00 23.25 H new ATOM 0 HA3 GLY A 20 -16.011 2.034 -3.414 1.00 23.25 H new ATOM 282 N TYR A 21 -13.797 -0.173 -2.553 1.00 53.33 N ATOM 283 CA TYR A 21 -13.199 -0.875 -1.424 1.00 70.02 C ATOM 284 C TYR A 21 -11.686 -0.682 -1.402 1.00 41.51 C ATOM 285 O TYR A 21 -11.042 -0.612 -2.448 1.00 50.11 O ATOM 286 CB TYR A 21 -13.533 -2.366 -1.489 1.00 62.35 C ATOM 287 CG TYR A 21 -13.609 -3.030 -0.133 1.00 0.31 C ATOM 288 CD1 TYR A 21 -14.601 -2.684 0.776 1.00 34.12 C ATOM 289 CD2 TYR A 21 -12.688 -4.001 0.240 1.00 34.12 C ATOM 290 CE1 TYR A 21 -14.675 -3.287 2.017 1.00 3.22 C ATOM 291 CE2 TYR A 21 -12.755 -4.610 1.478 1.00 20.13 C ATOM 292 CZ TYR A 21 -13.750 -4.250 2.363 1.00 4.43 C ATOM 293 OH TYR A 21 -13.818 -4.853 3.598 1.00 14.11 O ATOM 0 H TYR A 21 -13.655 -0.627 -3.455 1.00 53.33 H new ATOM 0 HA TYR A 21 -13.614 -0.456 -0.507 1.00 70.02 H new ATOM 0 HB2 TYR A 21 -14.487 -2.494 -2.001 1.00 62.35 H new ATOM 0 HB3 TYR A 21 -12.778 -2.873 -2.090 1.00 62.35 H new ATOM 0 HD1 TYR A 21 -15.327 -1.931 0.508 1.00 34.12 H new ATOM 0 HD2 TYR A 21 -11.907 -4.284 -0.450 1.00 34.12 H new ATOM 0 HE1 TYR A 21 -15.452 -3.006 2.712 1.00 3.22 H new ATOM 0 HE2 TYR A 21 -12.032 -5.364 1.752 1.00 20.13 H new ATOM 0 HH TYR A 21 -13.094 -5.508 3.682 1.00 14.11 H new ATOM 303 N GLY A 22 -11.124 -0.596 -0.200 1.00 11.10 N ATOM 304 CA GLY A 22 -9.691 -0.412 -0.062 1.00 52.11 C ATOM 305 C GLY A 22 -9.105 -1.243 1.062 1.00 74.43 C ATOM 306 O GLY A 22 -9.831 -1.942 1.770 1.00 24.23 O ATOM 0 H GLY A 22 -11.636 -0.650 0.681 1.00 11.10 H new ATOM 0 HA2 GLY A 22 -9.202 -0.678 -0.999 1.00 52.11 H new ATOM 0 HA3 GLY A 22 -9.479 0.641 0.121 1.00 52.11 H new ATOM 310 N CYS A 23 -7.789 -1.170 1.225 1.00 23.33 N ATOM 311 CA CYS A 23 -7.104 -1.923 2.269 1.00 33.43 C ATOM 312 C CYS A 23 -6.961 -1.088 3.538 1.00 42.52 C ATOM 313 O CYS A 23 -6.522 -1.586 4.575 1.00 51.14 O ATOM 314 CB CYS A 23 -5.725 -2.373 1.782 1.00 12.54 C ATOM 315 SG CYS A 23 -5.772 -3.493 0.346 1.00 1.55 S ATOM 0 H CYS A 23 -7.175 -0.597 0.647 1.00 23.33 H new ATOM 0 HA CYS A 23 -7.704 -2.803 2.501 1.00 33.43 H new ATOM 0 HB2 CYS A 23 -5.138 -1.492 1.523 1.00 12.54 H new ATOM 0 HB3 CYS A 23 -5.207 -2.872 2.601 1.00 12.54 H new TER 320 CYS A 23