USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00722 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.904 X(o=-0.9,f=-0.74) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 9:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.644 -2.126 -4.876 1.00 72.21 N ATOM 28 CA CYS A 3 4.947 -2.122 -5.532 1.00 23.32 C ATOM 29 C CYS A 3 6.053 -2.485 -4.546 1.00 52.45 C ATOM 30 O CYS A 3 5.852 -2.447 -3.332 1.00 31.55 O ATOM 31 CB CYS A 3 5.227 -0.751 -6.149 1.00 3.33 C ATOM 32 SG CYS A 3 4.785 0.652 -5.074 1.00 44.42 S ATOM 0 HA CYS A 3 4.930 -2.871 -6.323 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.286 -0.685 -6.397 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.675 -0.666 -7.085 1.00 3.33 H new ATOM 37 N ARG A 4 7.221 -2.834 -5.076 1.00 40.53 N ATOM 38 CA ARG A 4 8.358 -3.203 -4.243 1.00 34.14 C ATOM 39 C ARG A 4 9.062 -1.962 -3.702 1.00 32.42 C ATOM 40 O ARG A 4 8.679 -0.834 -4.012 1.00 71.00 O ATOM 41 CB ARG A 4 9.347 -4.056 -5.041 1.00 55.34 C ATOM 42 CG ARG A 4 8.679 -5.117 -5.901 1.00 2.03 C ATOM 43 CD ARG A 4 9.675 -5.781 -6.838 1.00 4.40 C ATOM 44 NE ARG A 4 10.455 -6.816 -6.165 1.00 40.22 N ATOM 45 CZ ARG A 4 10.000 -8.040 -5.927 1.00 0.30 C ATOM 46 NH1 ARG A 4 8.776 -8.382 -6.306 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 10.769 -8.927 -5.308 1.00 72.40 N ATOM 0 H ARG A 4 7.404 -2.869 -6.079 1.00 40.53 H new ATOM 0 HA ARG A 4 7.985 -3.784 -3.400 1.00 34.14 H new ATOM 0 HB2 ARG A 4 9.943 -3.404 -5.680 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.036 -4.541 -4.350 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.221 -5.871 -5.261 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.877 -4.663 -6.483 1.00 2.03 H new ATOM 0 HD2 ARG A 4 9.142 -6.220 -7.681 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.349 -5.027 -7.244 1.00 4.40 H new ATOM 0 HE ARG A 4 11.401 -6.586 -5.861 1.00 40.22 H new ATOM 0 HH11 ARG A 4 8.181 -7.704 -6.782 1.00 63.31 H new ATOM 0 HH12 ARG A 4 8.429 -9.323 -6.122 1.00 63.31 H new ATOM 0 HH21 ARG A 4 11.711 -8.668 -5.014 1.00 72.40 H new ATOM 0 HH22 ARG A 4 10.418 -9.867 -5.126 1.00 72.40 H new ATOM 61 N TYR A 5 10.093 -2.178 -2.893 1.00 12.35 N ATOM 62 CA TYR A 5 10.848 -1.078 -2.306 1.00 0.42 C ATOM 63 C TYR A 5 12.227 -0.959 -2.949 1.00 21.55 C ATOM 64 O TYR A 5 12.640 -1.824 -3.722 1.00 40.25 O ATOM 65 CB TYR A 5 10.993 -1.277 -0.797 1.00 44.45 C ATOM 66 CG TYR A 5 10.006 -0.471 0.017 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.953 -1.089 0.680 1.00 2.41 C ATOM 68 CD2 TYR A 5 10.128 0.908 0.125 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.049 -0.357 1.425 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.229 1.649 0.869 1.00 50.21 C ATOM 71 CZ TYR A 5 8.191 1.012 1.516 1.00 45.44 C ATOM 72 OH TYR A 5 7.294 1.745 2.258 1.00 23.13 O ATOM 0 H TYR A 5 10.425 -3.106 -2.629 1.00 12.35 H new ATOM 0 HA TYR A 5 10.299 -0.155 -2.492 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.865 -2.334 -0.564 1.00 44.45 H new ATOM 0 HB3 TYR A 5 12.005 -1.005 -0.499 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.839 -2.161 0.612 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.939 1.410 -0.381 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.236 -0.854 1.933 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.339 2.721 0.943 1.00 50.21 H new ATOM 0 HH TYR A 5 7.536 2.694 2.220 1.00 23.13 H new ATOM 82 N LEU A 6 12.933 0.117 -2.624 1.00 32.24 N ATOM 83 CA LEU A 6 14.267 0.350 -3.168 1.00 72.41 C ATOM 84 C LEU A 6 15.072 -0.945 -3.211 1.00 64.43 C ATOM 85 O LEU A 6 15.159 -1.667 -2.218 1.00 61.20 O ATOM 86 CB LEU A 6 15.006 1.395 -2.330 1.00 2.51 C ATOM 87 CG LEU A 6 16.100 2.183 -3.052 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.503 3.375 -3.784 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.166 2.639 -2.067 1.00 52.12 C ATOM 0 H LEU A 6 12.605 0.843 -1.987 1.00 32.24 H new ATOM 0 HA LEU A 6 14.157 0.722 -4.187 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.274 2.102 -1.940 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.454 0.893 -1.472 1.00 2.51 H new ATOM 0 HG LEU A 6 16.569 1.529 -3.787 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.296 3.924 -4.292 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.776 3.025 -4.517 1.00 54.24 H new ATOM 0 HD13 LEU A 6 15.008 4.031 -3.068 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.937 3.198 -2.598 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.712 3.277 -1.309 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.614 1.769 -1.588 1.00 52.12 H new ATOM 101 N PHE A 7 15.659 -1.232 -4.368 1.00 41.05 N ATOM 102 CA PHE A 7 16.458 -2.441 -4.541 1.00 52.12 C ATOM 103 C PHE A 7 15.611 -3.690 -4.314 1.00 40.21 C ATOM 104 O PHE A 7 16.028 -4.618 -3.623 1.00 5.32 O ATOM 105 CB PHE A 7 17.646 -2.434 -3.576 1.00 60.43 C ATOM 106 CG PHE A 7 18.649 -1.356 -3.868 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.727 -0.228 -3.068 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.516 -1.471 -4.944 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.650 0.766 -3.336 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.441 -0.480 -5.216 1.00 13.15 C ATOM 111 CZ PHE A 7 20.508 0.639 -4.410 1.00 61.30 C ATOM 0 H PHE A 7 15.597 -0.645 -5.200 1.00 41.05 H new ATOM 0 HA PHE A 7 16.830 -2.458 -5.565 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.276 -2.309 -2.558 1.00 60.43 H new ATOM 0 HB3 PHE A 7 18.143 -3.403 -3.618 1.00 60.43 H new ATOM 0 HD1 PHE A 7 18.059 -0.124 -2.225 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.468 -2.345 -5.577 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.700 1.641 -2.705 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.110 -0.581 -6.058 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.231 1.414 -4.619 1.00 61.30 H new ATOM 121 N GLY A 8 14.419 -3.703 -4.903 1.00 5.35 N ATOM 122 CA GLY A 8 13.531 -4.841 -4.753 1.00 71.54 C ATOM 123 C GLY A 8 13.902 -5.990 -5.670 1.00 51.24 C ATOM 124 O GLY A 8 13.518 -7.134 -5.430 1.00 35.43 O ATOM 0 H GLY A 8 14.053 -2.946 -5.481 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.555 -5.183 -3.718 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.508 -4.529 -4.962 1.00 71.54 H new ATOM 128 N GLY A 9 14.651 -5.686 -6.725 1.00 52.05 N ATOM 129 CA GLY A 9 15.059 -6.712 -7.666 1.00 44.25 C ATOM 130 C GLY A 9 14.038 -6.931 -8.765 1.00 50.22 C ATOM 131 O GLY A 9 13.650 -8.066 -9.044 1.00 4.32 O ATOM 0 H GLY A 9 14.983 -4.747 -6.945 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.014 -6.433 -8.112 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.219 -7.648 -7.131 1.00 44.25 H new ATOM 135 N CYS A 10 13.600 -5.843 -9.389 1.00 42.55 N ATOM 136 CA CYS A 10 12.616 -5.920 -10.462 1.00 13.14 C ATOM 137 C CYS A 10 13.300 -6.072 -11.818 1.00 3.32 C ATOM 138 O CYS A 10 14.527 -6.112 -11.905 1.00 4.52 O ATOM 139 CB CYS A 10 11.732 -4.671 -10.462 1.00 72.22 C ATOM 140 SG CYS A 10 12.647 -3.113 -10.694 1.00 32.34 S ATOM 0 H CYS A 10 13.911 -4.897 -9.170 1.00 42.55 H new ATOM 0 HA CYS A 10 11.994 -6.798 -10.288 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.989 -4.765 -11.254 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.188 -4.624 -9.518 1.00 72.22 H new ATOM 145 N LYS A 11 12.497 -6.158 -12.872 1.00 62.05 N ATOM 146 CA LYS A 11 13.022 -6.305 -14.224 1.00 32.33 C ATOM 147 C LYS A 11 12.490 -5.206 -15.138 1.00 12.44 C ATOM 148 O LYS A 11 13.181 -4.752 -16.050 1.00 12.21 O ATOM 149 CB LYS A 11 12.652 -7.677 -14.791 1.00 32.25 C ATOM 150 CG LYS A 11 13.143 -8.838 -13.945 1.00 34.31 C ATOM 151 CD LYS A 11 12.891 -10.172 -14.627 1.00 51.32 C ATOM 152 CE LYS A 11 13.897 -10.429 -15.739 1.00 2.34 C ATOM 153 NZ LYS A 11 13.557 -11.648 -16.523 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.479 -6.128 -12.816 1.00 62.05 H new ATOM 0 HA LYS A 11 14.108 -6.219 -14.176 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.568 -7.741 -14.886 1.00 32.25 H new ATOM 0 HB3 LYS A 11 13.066 -7.769 -15.795 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.210 -8.723 -13.752 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.641 -8.822 -12.978 1.00 34.31 H new ATOM 0 HD2 LYS A 11 12.948 -10.974 -13.891 1.00 51.32 H new ATOM 0 HD3 LYS A 11 11.881 -10.187 -15.038 1.00 51.32 H new ATOM 0 HE2 LYS A 11 13.931 -9.567 -16.405 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.893 -10.539 -15.310 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 14.266 -11.789 -17.271 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 13.550 -12.475 -15.893 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 12.618 -11.533 -16.954 1.00 12.24 H new ATOM 167 N THR A 12 11.255 -4.779 -14.886 1.00 33.34 N ATOM 168 CA THR A 12 10.631 -3.733 -15.685 1.00 74.44 C ATOM 169 C THR A 12 9.913 -2.720 -14.800 1.00 61.32 C ATOM 170 O THR A 12 9.697 -2.960 -13.611 1.00 33.41 O ATOM 171 CB THR A 12 9.624 -4.320 -16.693 1.00 12.12 C ATOM 172 OG1 THR A 12 8.759 -5.252 -16.034 1.00 74.21 O ATOM 173 CG2 THR A 12 10.349 -5.014 -17.837 1.00 74.35 C ATOM 0 H THR A 12 10.669 -5.142 -14.135 1.00 33.34 H new ATOM 0 HA THR A 12 11.431 -3.233 -16.231 1.00 74.44 H new ATOM 0 HB THR A 12 9.031 -3.502 -17.102 1.00 12.12 H new ATOM 0 HG1 THR A 12 8.121 -5.620 -16.681 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.619 -5.421 -18.537 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.985 -4.295 -18.354 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.963 -5.823 -17.441 1.00 74.35 H new ATOM 181 N THR A 13 9.543 -1.586 -15.386 1.00 12.45 N ATOM 182 CA THR A 13 8.850 -0.536 -14.650 1.00 60.12 C ATOM 183 C THR A 13 7.500 -1.024 -14.137 1.00 14.34 C ATOM 184 O THR A 13 7.047 -0.614 -13.068 1.00 4.41 O ATOM 185 CB THR A 13 8.631 0.713 -15.525 1.00 4.15 C ATOM 186 OG1 THR A 13 9.792 0.958 -16.326 1.00 13.34 O ATOM 187 CG2 THR A 13 8.336 1.932 -14.664 1.00 74.33 C ATOM 0 H THR A 13 9.712 -1.371 -16.369 1.00 12.45 H new ATOM 0 HA THR A 13 9.485 -0.272 -13.804 1.00 60.12 H new ATOM 0 HB THR A 13 7.774 0.530 -16.173 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.645 1.752 -16.881 1.00 13.34 H new ATOM 0 HG21 THR A 13 8.185 2.801 -15.304 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.436 1.753 -14.076 1.00 74.33 H new ATOM 0 HG23 THR A 13 9.176 2.116 -13.994 1.00 74.33 H new ATOM 195 N ALA A 14 6.862 -1.903 -14.903 1.00 74.14 N ATOM 196 CA ALA A 14 5.566 -2.448 -14.524 1.00 31.12 C ATOM 197 C ALA A 14 5.647 -3.178 -13.188 1.00 2.23 C ATOM 198 O ALA A 14 4.649 -3.308 -12.478 1.00 20.44 O ATOM 199 CB ALA A 14 5.049 -3.384 -15.608 1.00 54.25 C ATOM 0 H ALA A 14 7.223 -2.253 -15.791 1.00 74.14 H new ATOM 0 HA ALA A 14 4.869 -1.617 -14.413 1.00 31.12 H new ATOM 0 HB1 ALA A 14 4.079 -3.784 -15.311 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.944 -2.834 -16.543 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.753 -4.205 -15.746 1.00 54.25 H new ATOM 205 N ASP A 15 6.841 -3.653 -12.850 1.00 51.31 N ATOM 206 CA ASP A 15 7.052 -4.370 -11.597 1.00 42.14 C ATOM 207 C ASP A 15 6.868 -3.441 -10.402 1.00 72.54 C ATOM 208 O ASP A 15 6.486 -3.877 -9.316 1.00 75.32 O ATOM 209 CB ASP A 15 8.452 -4.988 -11.569 1.00 54.21 C ATOM 210 CG ASP A 15 8.622 -6.084 -12.602 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.715 -6.687 -12.653 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.662 -6.339 -13.358 1.00 3.21 O1- ATOM 0 H ASP A 15 7.677 -3.555 -13.426 1.00 51.31 H new ATOM 0 HA ASP A 15 6.310 -5.166 -11.532 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.193 -4.209 -11.745 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.647 -5.395 -10.577 1.00 54.21 H new ATOM 217 N CYS A 16 7.142 -2.157 -10.609 1.00 35.42 N ATOM 218 CA CYS A 16 7.010 -1.166 -9.549 1.00 2.32 C ATOM 219 C CYS A 16 5.879 -0.189 -9.857 1.00 74.44 C ATOM 220 O CYS A 16 5.297 -0.218 -10.942 1.00 24.54 O ATOM 221 CB CYS A 16 8.323 -0.404 -9.367 1.00 62.30 C ATOM 222 SG CYS A 16 9.814 -1.421 -9.612 1.00 35.11 S ATOM 0 H CYS A 16 7.457 -1.779 -11.502 1.00 35.42 H new ATOM 0 HA CYS A 16 6.772 -1.690 -8.623 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.346 0.430 -10.068 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.347 0.022 -8.364 1.00 62.30 H new ATOM 227 N CYS A 17 5.575 0.679 -8.897 1.00 13.54 N ATOM 228 CA CYS A 17 4.516 1.666 -9.065 1.00 70.01 C ATOM 229 C CYS A 17 5.084 2.995 -9.551 1.00 72.34 C ATOM 230 O CYS A 17 6.298 3.162 -9.663 1.00 23.21 O ATOM 231 CB CYS A 17 3.766 1.870 -7.746 1.00 42.31 C ATOM 232 SG CYS A 17 4.839 2.324 -6.346 1.00 12.11 S ATOM 0 H CYS A 17 6.048 0.718 -7.994 1.00 13.54 H new ATOM 0 HA CYS A 17 3.820 1.292 -9.816 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.016 2.649 -7.883 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.231 0.953 -7.498 1.00 42.31 H new ATOM 237 N LYS A 18 4.196 3.941 -9.840 1.00 24.14 N ATOM 238 CA LYS A 18 4.607 5.258 -10.313 1.00 34.03 C ATOM 239 C LYS A 18 5.660 5.863 -9.391 1.00 73.31 C ATOM 240 O LYS A 18 6.634 6.460 -9.852 1.00 12.41 O ATOM 241 CB LYS A 18 3.396 6.190 -10.403 1.00 30.01 C ATOM 242 CG LYS A 18 2.636 6.329 -9.096 1.00 32.43 C ATOM 243 CD LYS A 18 1.208 6.791 -9.328 1.00 21.22 C ATOM 244 CE LYS A 18 0.636 7.475 -8.095 1.00 4.12 C ATOM 245 NZ LYS A 18 1.089 8.890 -7.986 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.187 3.820 -9.755 1.00 24.14 H new ATOM 0 HA LYS A 18 5.043 5.141 -11.305 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.730 7.176 -10.726 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.717 5.817 -11.170 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.630 5.372 -8.574 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.149 7.041 -8.450 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.180 7.479 -10.173 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.586 5.936 -9.592 1.00 21.22 H new ATOM 0 HE2 LYS A 18 -0.453 7.444 -8.135 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.938 6.927 -7.202 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 0.678 9.321 -7.134 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 2.127 8.918 -7.923 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 0.779 9.419 -8.826 1.00 52.51 H new ATOM 259 N HIS A 19 5.460 5.705 -8.087 1.00 24.55 N ATOM 260 CA HIS A 19 6.395 6.233 -7.100 1.00 30.43 C ATOM 261 C HIS A 19 7.816 5.762 -7.389 1.00 24.03 C ATOM 262 O HIS A 19 8.785 6.472 -7.121 1.00 24.22 O ATOM 263 CB HIS A 19 5.979 5.805 -5.691 1.00 23.21 C ATOM 264 CG HIS A 19 4.582 6.209 -5.331 1.00 60.12 C ATOM 265 ND1 HIS A 19 3.889 5.658 -4.274 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.749 7.116 -5.893 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.691 6.207 -4.202 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.581 7.096 -5.172 1.00 51.34 N ATOM 0 H HIS A 19 4.659 5.215 -7.689 1.00 24.55 H new ATOM 0 HA HIS A 19 6.373 7.321 -7.162 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.068 4.722 -5.608 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.671 6.238 -4.969 1.00 23.21 H new ATOM 0 HD2 HIS A 19 3.963 7.739 -6.749 1.00 4.12 H new ATOM 0 HE1 HIS A 19 1.930 5.969 -3.473 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.761 7.674 -5.356 1.00 51.34 H new ATOM 276 N LEU A 20 7.933 4.557 -7.937 1.00 31.24 N ATOM 277 CA LEU A 20 9.237 3.989 -8.264 1.00 22.12 C ATOM 278 C LEU A 20 9.450 3.944 -9.773 1.00 64.53 C ATOM 279 O LEU A 20 8.520 4.162 -10.548 1.00 3.21 O ATOM 280 CB LEU A 20 9.362 2.581 -7.677 1.00 62.02 C ATOM 281 CG LEU A 20 9.036 2.442 -6.189 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.138 1.238 -5.950 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.316 2.326 -5.373 1.00 14.21 C ATOM 0 H LEU A 20 7.142 3.955 -8.164 1.00 31.24 H new ATOM 0 HA LEU A 20 10.004 4.629 -7.828 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.704 1.916 -8.236 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.381 2.231 -7.839 1.00 62.02 H new ATOM 0 HG LEU A 20 8.503 3.336 -5.867 1.00 53.41 H new ATOM 0 HD11 LEU A 20 7.917 1.155 -4.886 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.208 1.361 -6.506 1.00 54.11 H new ATOM 0 HD13 LEU A 20 8.645 0.334 -6.287 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.066 2.228 -4.317 1.00 14.21 H new ATOM 0 HD22 LEU A 20 10.876 1.448 -5.697 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.924 3.219 -5.521 1.00 14.21 H new ATOM 295 N GLY A 21 10.681 3.658 -10.184 1.00 44.12 N ATOM 296 CA GLY A 21 10.994 3.587 -11.599 1.00 63.11 C ATOM 297 C GLY A 21 12.042 2.537 -11.910 1.00 44.30 C ATOM 298 O GLY A 21 13.235 2.836 -11.961 1.00 41.21 O ATOM 0 H GLY A 21 11.468 3.474 -9.562 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.085 3.365 -12.158 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.348 4.560 -11.939 1.00 63.11 H new ATOM 302 N CYS A 22 11.596 1.302 -12.117 1.00 14.24 N ATOM 303 CA CYS A 22 12.505 0.203 -12.423 1.00 43.20 C ATOM 304 C CYS A 22 13.460 0.584 -13.549 1.00 1.04 C ATOM 305 O CYS A 22 13.036 0.849 -14.675 1.00 35.31 O ATOM 306 CB CYS A 22 11.712 -1.047 -12.811 1.00 21.13 C ATOM 307 SG CYS A 22 12.637 -2.604 -12.617 1.00 22.12 S ATOM 0 H CYS A 22 10.612 1.037 -12.078 1.00 14.24 H new ATOM 0 HA CYS A 22 13.093 -0.010 -11.530 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.809 -1.095 -12.202 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.392 -0.954 -13.849 1.00 21.13 H new ATOM 312 N ARG A 23 14.752 0.607 -13.239 1.00 62.52 N ATOM 313 CA ARG A 23 15.768 0.956 -14.225 1.00 60.32 C ATOM 314 C ARG A 23 16.062 -0.226 -15.144 1.00 33.44 C ATOM 315 O ARG A 23 15.973 -1.384 -14.734 1.00 1.02 O ATOM 316 CB ARG A 23 17.053 1.406 -13.527 1.00 32.15 C ATOM 317 CG ARG A 23 17.111 2.901 -13.262 1.00 4.34 C ATOM 318 CD ARG A 23 18.510 3.341 -12.858 1.00 32.31 C ATOM 319 NE ARG A 23 19.315 3.729 -14.012 1.00 33.20 N ATOM 320 CZ ARG A 23 20.392 4.502 -13.928 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.790 4.967 -12.752 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 21.074 4.812 -15.024 1.00 61.52 N ATOM 0 H ARG A 23 15.120 0.388 -12.313 1.00 62.52 H new ATOM 0 HA ARG A 23 15.385 1.778 -14.830 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.148 0.874 -12.580 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.908 1.121 -14.140 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.802 3.442 -14.156 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.405 3.160 -12.473 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.441 4.180 -12.166 1.00 32.31 H new ATOM 0 HD3 ARG A 23 19.006 2.529 -12.326 1.00 32.31 H new ATOM 0 HE ARG A 23 19.036 3.388 -14.932 1.00 33.20 H new ATOM 0 HH11 ARG A 23 20.269 4.731 -11.908 1.00 55.32 H new ATOM 0 HH12 ARG A 23 21.618 5.560 -12.692 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.771 4.457 -15.931 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.901 5.406 -14.959 1.00 61.52 H new ATOM 336 N THR A 24 16.414 0.073 -16.391 1.00 72.10 N ATOM 337 CA THR A 24 16.720 -0.963 -17.368 1.00 2.31 C ATOM 338 C THR A 24 18.160 -1.444 -17.229 1.00 22.43 C ATOM 339 O THR A 24 18.490 -2.566 -17.612 1.00 74.32 O ATOM 340 CB THR A 24 16.494 -0.462 -18.808 1.00 23.21 C ATOM 341 OG1 THR A 24 17.418 0.589 -19.110 1.00 73.23 O ATOM 342 CG2 THR A 24 15.070 0.039 -18.990 1.00 15.22 C ATOM 0 H THR A 24 16.494 1.025 -16.747 1.00 72.10 H new ATOM 0 HA THR A 24 16.043 -1.794 -17.169 1.00 2.31 H new ATOM 0 HB THR A 24 16.657 -1.296 -19.490 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.270 0.901 -20.027 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.935 0.387 -20.014 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.370 -0.772 -18.787 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.883 0.861 -18.299 1.00 15.22 H new ATOM 350 N ASP A 25 19.013 -0.587 -16.678 1.00 33.45 N ATOM 351 CA ASP A 25 20.419 -0.924 -16.487 1.00 42.45 C ATOM 352 C ASP A 25 20.662 -1.458 -15.079 1.00 55.24 C ATOM 353 O ASP A 25 21.461 -2.375 -14.880 1.00 14.42 O ATOM 354 CB ASP A 25 21.299 0.301 -16.740 1.00 32.54 C ATOM 355 CG ASP A 25 21.044 0.925 -18.098 1.00 51.25 C ATOM 356 OD1 ASP A 25 20.018 1.623 -18.247 1.00 44.14 O ATOM 357 OD2 ASP A 25 21.870 0.718 -19.011 1.00 51.32 O1- ATOM 0 H ASP A 25 18.755 0.346 -16.356 1.00 33.45 H new ATOM 0 HA ASP A 25 20.681 -1.703 -17.203 1.00 42.45 H new ATOM 0 HB2 ASP A 25 21.117 1.043 -15.962 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.348 0.013 -16.667 1.00 32.54 H new ATOM 362 N LEU A 26 19.969 -0.879 -14.104 1.00 23.44 N ATOM 363 CA LEU A 26 20.110 -1.297 -12.713 1.00 4.31 C ATOM 364 C LEU A 26 19.132 -2.419 -12.379 1.00 43.31 C ATOM 365 O LEU A 26 19.443 -3.312 -11.591 1.00 43.41 O ATOM 366 CB LEU A 26 19.879 -0.108 -11.778 1.00 25.33 C ATOM 367 CG LEU A 26 21.049 0.866 -11.629 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.288 0.140 -11.128 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.334 1.563 -12.951 1.00 12.42 C ATOM 0 H LEU A 26 19.304 -0.119 -14.251 1.00 23.44 H new ATOM 0 HA LEU A 26 21.124 -1.671 -12.572 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.013 0.448 -12.137 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.624 -0.492 -10.790 1.00 25.33 H new ATOM 0 HG LEU A 26 20.775 1.623 -10.894 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.110 0.849 -11.028 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.078 -0.311 -10.158 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.565 -0.639 -11.838 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.169 2.252 -12.826 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.587 0.820 -13.707 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.451 2.117 -13.268 1.00 12.42 H new ATOM 381 N TYR A 27 17.952 -2.367 -12.985 1.00 73.34 N ATOM 382 CA TYR A 27 16.928 -3.378 -12.752 1.00 72.31 C ATOM 383 C TYR A 27 16.483 -3.377 -11.292 1.00 54.13 C ATOM 384 O TYR A 27 16.537 -4.404 -10.614 1.00 15.25 O ATOM 385 CB TYR A 27 17.453 -4.764 -13.135 1.00 1.11 C ATOM 386 CG TYR A 27 17.069 -5.191 -14.533 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.021 -4.271 -15.574 1.00 55.44 C ATOM 388 CD2 TYR A 27 16.753 -6.514 -14.815 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.671 -4.656 -16.853 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.402 -6.909 -16.091 1.00 42.54 C ATOM 391 CZ TYR A 27 16.362 -5.977 -17.107 1.00 63.21 C ATOM 392 OH TYR A 27 16.012 -6.366 -18.379 1.00 60.14 O ATOM 0 H TYR A 27 17.680 -1.635 -13.642 1.00 73.34 H new ATOM 0 HA TYR A 27 16.067 -3.137 -13.376 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.540 -4.769 -13.048 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.073 -5.497 -12.423 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.262 -3.236 -15.379 1.00 55.44 H new ATOM 0 HD2 TYR A 27 16.782 -7.247 -14.022 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.639 -3.928 -17.650 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.160 -7.942 -16.292 1.00 42.54 H new ATOM 0 HH TYR A 27 15.826 -7.328 -18.387 1.00 60.14 H new ATOM 402 N TYR A 28 16.043 -2.218 -10.815 1.00 44.13 N ATOM 403 CA TYR A 28 15.591 -2.080 -9.436 1.00 64.20 C ATOM 404 C TYR A 28 14.641 -0.896 -9.291 1.00 63.44 C ATOM 405 O TYR A 28 14.772 0.110 -9.989 1.00 14.52 O ATOM 406 CB TYR A 28 16.787 -1.908 -8.499 1.00 20.12 C ATOM 407 CG TYR A 28 17.257 -0.475 -8.374 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.579 0.270 -9.501 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.377 0.130 -7.130 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.009 1.579 -9.392 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.805 1.439 -7.011 1.00 35.23 C ATOM 412 CZ TYR A 28 18.119 2.158 -8.145 1.00 55.23 C ATOM 413 OH TYR A 28 18.547 3.462 -8.031 1.00 44.20 O ATOM 0 H TYR A 28 15.990 -1.360 -11.364 1.00 44.13 H new ATOM 0 HA TYR A 28 15.054 -2.989 -9.164 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.520 -2.282 -7.510 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.612 -2.522 -8.860 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.492 -0.181 -10.479 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.132 -0.431 -6.241 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.257 2.145 -10.278 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.893 1.896 -6.036 1.00 35.23 H new ATOM 0 HH TYR A 28 18.568 3.718 -7.085 1.00 44.20 H new ATOM 423 N CYS A 29 13.684 -1.022 -8.378 1.00 4.53 N ATOM 424 CA CYS A 29 12.710 0.037 -8.137 1.00 34.50 C ATOM 425 C CYS A 29 13.380 1.262 -7.522 1.00 63.11 C ATOM 426 O CYS A 29 13.895 1.205 -6.405 1.00 31.01 O ATOM 427 CB CYS A 29 11.596 -0.465 -7.217 1.00 62.03 C ATOM 428 SG CYS A 29 10.659 -1.877 -7.885 1.00 2.52 S ATOM 0 H CYS A 29 13.562 -1.848 -7.792 1.00 4.53 H new ATOM 0 HA CYS A 29 12.278 0.324 -9.096 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.032 -0.752 -6.260 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.905 0.355 -7.020 1.00 62.03 H new ATOM 433 N ALA A 30 13.369 2.368 -8.259 1.00 72.35 N ATOM 434 CA ALA A 30 13.972 3.608 -7.785 1.00 12.11 C ATOM 435 C ALA A 30 12.916 4.555 -7.227 1.00 32.10 C ATOM 436 O ALA A 30 12.199 5.212 -7.982 1.00 51.21 O ATOM 437 CB ALA A 30 14.747 4.280 -8.910 1.00 11.34 C ATOM 0 H ALA A 30 12.949 2.431 -9.187 1.00 72.35 H new ATOM 0 HA ALA A 30 14.663 3.363 -6.978 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.192 5.205 -8.543 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.534 3.612 -9.259 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.070 4.505 -9.734 1.00 11.34 H new ATOM 443 N TRP A 31 12.825 4.619 -5.905 1.00 42.21 N ATOM 444 CA TRP A 31 11.855 5.486 -5.247 1.00 13.52 C ATOM 445 C TRP A 31 12.171 6.954 -5.508 1.00 54.02 C ATOM 446 O TRP A 31 13.170 7.481 -5.016 1.00 54.21 O ATOM 447 CB TRP A 31 11.837 5.216 -3.741 1.00 3.31 C ATOM 448 CG TRP A 31 10.721 5.916 -3.024 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.671 7.236 -2.679 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.498 5.332 -2.565 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.489 7.508 -2.032 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.752 6.356 -1.950 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.959 4.043 -2.616 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.498 6.130 -1.391 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.714 3.821 -2.058 1.00 75.01 C ATOM 456 CH2 TRP A 31 6.994 4.859 -1.453 1.00 42.20 C ATOM 0 H TRP A 31 13.411 4.081 -5.267 1.00 42.21 H new ATOM 0 HA TRP A 31 10.871 5.266 -5.661 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.750 4.143 -3.573 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.788 5.530 -3.312 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.446 7.960 -2.884 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.207 8.419 -1.672 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.505 3.236 -3.082 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 6.942 6.930 -0.924 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.289 2.829 -2.089 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.023 4.653 -1.028 1.00 42.20 H new ATOM 467 N ASP A 32 11.314 7.610 -6.284 1.00 74.03 N ATOM 468 CA ASP A 32 11.503 9.019 -6.610 1.00 75.23 C ATOM 469 C ASP A 32 10.160 9.716 -6.804 1.00 71.44 C ATOM 470 O ASP A 32 9.902 10.764 -6.216 1.00 22.11 O ATOM 471 CB ASP A 32 12.354 9.164 -7.872 1.00 3.31 C ATOM 472 CG ASP A 32 12.889 10.570 -8.052 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.070 11.506 -8.169 1.00 41.34 O ATOM 474 OD2 ASP A 32 14.127 10.736 -8.076 1.00 24.24 O1- ATOM 0 H ASP A 32 10.483 7.189 -6.698 1.00 74.03 H new ATOM 0 HA ASP A 32 12.021 9.493 -5.776 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.188 8.464 -7.826 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.757 8.892 -8.742 1.00 3.31 H new ATOM 479 N GLY A 33 9.307 9.125 -7.636 1.00 33.45 N ATOM 480 CA GLY A 33 8.001 9.703 -7.894 1.00 61.24 C ATOM 481 C GLY A 33 7.997 10.600 -9.117 1.00 25.24 C ATOM 482 O GLY A 33 6.951 10.828 -9.725 1.00 71.11 O ATOM 0 H GLY A 33 9.497 8.256 -8.136 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.273 8.903 -8.031 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.683 10.278 -7.024 1.00 61.24 H new ATOM 486 N THR A 34 9.168 11.112 -9.478 1.00 63.52 N ATOM 487 CA THR A 34 9.295 11.991 -10.634 1.00 13.13 C ATOM 488 C THR A 34 10.391 11.507 -11.577 1.00 62.52 C ATOM 489 O THR A 34 11.472 11.114 -11.137 1.00 61.05 O ATOM 490 CB THR A 34 9.605 13.439 -10.207 1.00 40.20 C ATOM 491 OG1 THR A 34 10.696 13.454 -9.280 1.00 44.04 O ATOM 492 CG2 THR A 34 8.384 14.088 -9.573 1.00 75.33 C ATOM 0 H THR A 34 10.044 10.933 -8.986 1.00 63.52 H new ATOM 0 HA THR A 34 8.337 11.969 -11.153 1.00 13.13 H new ATOM 0 HB THR A 34 9.878 14.007 -11.096 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.099 12.562 -9.234 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.626 15.109 -9.279 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.565 14.102 -10.292 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.085 13.519 -8.693 1.00 75.33 H new ATOM 500 N PHE A 35 10.104 11.536 -12.873 1.00 24.34 N ATOM 501 CA PHE A 35 11.066 11.098 -13.878 1.00 43.45 C ATOM 502 C PHE A 35 11.555 12.279 -14.713 1.00 21.20 C ATOM 503 O PHE A 35 12.293 12.103 -15.682 1.00 3.31 O ATOM 504 CB PHE A 35 10.439 10.042 -14.790 1.00 21.53 C ATOM 505 CG PHE A 35 9.770 8.925 -14.040 1.00 60.01 C ATOM 506 CD1 PHE A 35 10.514 8.051 -13.263 1.00 14.44 C ATOM 507 CD2 PHE A 35 8.397 8.750 -14.111 1.00 4.44 C ATOM 508 CE1 PHE A 35 9.901 7.023 -12.573 1.00 11.21 C ATOM 509 CE2 PHE A 35 7.779 7.723 -13.422 1.00 53.12 C ATOM 510 CZ PHE A 35 8.532 6.860 -12.651 1.00 30.32 C ATOM 0 H PHE A 35 9.214 11.858 -13.253 1.00 24.34 H new ATOM 0 HA PHE A 35 11.920 10.661 -13.360 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.707 10.522 -15.440 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.212 9.624 -15.435 1.00 21.53 H new ATOM 0 HD1 PHE A 35 11.585 8.175 -13.196 1.00 14.44 H new ATOM 0 HD2 PHE A 35 7.803 9.423 -14.711 1.00 4.44 H new ATOM 0 HE1 PHE A 35 10.492 6.347 -11.973 1.00 11.21 H new ATOM 0 HE2 PHE A 35 6.708 7.596 -13.487 1.00 53.12 H new ATOM 0 HZ PHE A 35 8.051 6.059 -12.110 1.00 30.32 H new