USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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+ -127:sc= -0.239 (180deg=-1.92!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.296 X(o=-0.3,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.003 X(o=-0.003,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.343 1.004 -3.334 1.00 12.44 N ATOM 2 CA CYS A 1 -1.117 0.644 -2.633 1.00 65.54 C ATOM 3 C CYS A 1 0.100 0.831 -3.535 1.00 40.52 C ATOM 4 O CYS A 1 0.750 -0.128 -3.951 1.00 1.03 O ATOM 5 CB CYS A 1 -1.188 -0.806 -2.150 1.00 61.54 C ATOM 6 SG CYS A 1 -0.165 -1.153 -0.683 1.00 55.30 S ATOM 0 H1 CYS A 1 -2.876 1.695 -2.768 1.00 12.44 H new ATOM 0 H2 CYS A 1 -2.106 1.421 -4.257 1.00 12.44 H new ATOM 0 H3 CYS A 1 -2.923 0.153 -3.478 1.00 12.44 H new ATOM 0 HA CYS A 1 -1.014 1.303 -1.771 1.00 65.54 H new ATOM 0 HB2 CYS A 1 -2.225 -1.051 -1.922 1.00 61.54 H new ATOM 0 HB3 CYS A 1 -0.876 -1.464 -2.961 1.00 61.54 H new ATOM 11 N PRO A 2 0.416 2.097 -3.846 1.00 3.54 N ATOM 12 CA PRO A 2 1.557 2.442 -4.700 1.00 75.32 C ATOM 13 C PRO A 2 2.894 2.171 -4.019 1.00 52.14 C ATOM 14 O PRO A 2 3.093 2.526 -2.857 1.00 53.04 O ATOM 15 CB PRO A 2 1.375 3.942 -4.946 1.00 24.31 C ATOM 16 CG PRO A 2 0.592 4.425 -3.775 1.00 54.50 C ATOM 17 CD PRO A 2 -0.314 3.290 -3.386 1.00 14.33 C ATOM 0 HA PRO A 2 1.578 1.846 -5.613 1.00 75.32 H new ATOM 0 HB2 PRO A 2 2.336 4.451 -5.017 1.00 24.31 H new ATOM 0 HB3 PRO A 2 0.846 4.129 -5.880 1.00 24.31 H new ATOM 0 HG2 PRO A 2 1.251 4.698 -2.951 1.00 54.50 H new ATOM 0 HG3 PRO A 2 0.016 5.314 -4.031 1.00 54.50 H new ATOM 0 HD2 PRO A 2 -0.487 3.265 -2.310 1.00 14.33 H new ATOM 0 HD3 PRO A 2 -1.290 3.373 -3.864 1.00 14.33 H new ATOM 25 N ASP A 3 3.807 1.541 -4.750 1.00 4.42 N ATOM 26 CA ASP A 3 5.127 1.225 -4.217 1.00 22.45 C ATOM 27 C ASP A 3 6.194 1.341 -5.301 1.00 73.41 C ATOM 28 O ASP A 3 5.904 1.305 -6.497 1.00 62.22 O ATOM 29 CB ASP A 3 5.136 -0.185 -3.624 1.00 23.33 C ATOM 30 CG ASP A 3 4.222 -1.134 -4.373 1.00 34.21 C ATOM 31 OD1 ASP A 3 3.364 -1.769 -3.723 1.00 61.03 O ATOM 32 OD2 ASP A 3 4.363 -1.241 -5.609 1.00 34.52 O ATOM 0 H ASP A 3 3.657 1.239 -5.713 1.00 4.42 H new ATOM 0 HA ASP A 3 5.355 1.944 -3.430 1.00 22.45 H new ATOM 0 HB2 ASP A 3 6.153 -0.576 -3.640 1.00 23.33 H new ATOM 0 HB3 ASP A 3 4.829 -0.138 -2.579 1.00 23.33 H new ATOM 37 N PRO A 4 7.458 1.484 -4.876 1.00 13.14 N ATOM 38 CA PRO A 4 8.593 1.609 -5.795 1.00 31.04 C ATOM 39 C PRO A 4 8.886 0.308 -6.534 1.00 51.01 C ATOM 40 O PRO A 4 9.199 0.316 -7.725 1.00 32.23 O ATOM 41 CB PRO A 4 9.758 1.973 -4.871 1.00 42.54 C ATOM 42 CG PRO A 4 9.374 1.424 -3.541 1.00 54.30 C ATOM 43 CD PRO A 4 7.876 1.535 -3.465 1.00 31.14 C ATOM 0 HA PRO A 4 8.405 2.344 -6.578 1.00 31.04 H new ATOM 0 HB2 PRO A 4 10.693 1.538 -5.223 1.00 42.54 H new ATOM 0 HB3 PRO A 4 9.905 3.052 -4.826 1.00 42.54 H new ATOM 0 HG2 PRO A 4 9.694 0.387 -3.439 1.00 54.30 H new ATOM 0 HG3 PRO A 4 9.848 1.985 -2.735 1.00 54.30 H new ATOM 0 HD2 PRO A 4 7.441 0.719 -2.887 1.00 31.14 H new ATOM 0 HD3 PRO A 4 7.566 2.464 -2.987 1.00 31.14 H new ATOM 51 N VAL A 5 8.782 -0.809 -5.821 1.00 22.00 N ATOM 52 CA VAL A 5 9.035 -2.118 -6.410 1.00 74.54 C ATOM 53 C VAL A 5 7.729 -2.828 -6.752 1.00 23.45 C ATOM 54 O VAL A 5 6.963 -3.202 -5.863 1.00 61.11 O ATOM 55 CB VAL A 5 9.859 -3.011 -5.464 1.00 2.45 C ATOM 56 CG1 VAL A 5 10.225 -4.320 -6.146 1.00 54.24 C ATOM 57 CG2 VAL A 5 11.107 -2.278 -4.994 1.00 61.21 C ATOM 0 H VAL A 5 8.524 -0.833 -4.834 1.00 22.00 H new ATOM 0 HA VAL A 5 9.604 -1.949 -7.324 1.00 74.54 H new ATOM 0 HB VAL A 5 9.250 -3.244 -4.590 1.00 2.45 H new ATOM 0 HG11 VAL A 5 10.807 -4.937 -5.461 1.00 54.24 H new ATOM 0 HG12 VAL A 5 9.315 -4.850 -6.428 1.00 54.24 H new ATOM 0 HG13 VAL A 5 10.815 -4.113 -7.038 1.00 54.24 H new ATOM 0 HG21 VAL A 5 11.678 -2.923 -4.326 1.00 61.21 H new ATOM 0 HG22 VAL A 5 11.720 -2.014 -5.856 1.00 61.21 H new ATOM 0 HG23 VAL A 5 10.818 -1.371 -4.463 1.00 61.21 H new ATOM 67 N TYR A 6 7.482 -3.012 -8.044 1.00 5.22 N ATOM 68 CA TYR A 6 6.268 -3.676 -8.503 1.00 44.33 C ATOM 69 C TYR A 6 6.443 -5.191 -8.504 1.00 31.35 C ATOM 70 O TYR A 6 7.043 -5.760 -9.416 1.00 42.33 O ATOM 71 CB TYR A 6 5.898 -3.193 -9.907 1.00 24.50 C ATOM 72 CG TYR A 6 5.316 -1.799 -9.934 1.00 53.41 C ATOM 73 CD1 TYR A 6 4.201 -1.475 -9.170 1.00 72.52 C ATOM 74 CD2 TYR A 6 5.879 -0.804 -10.724 1.00 30.10 C ATOM 75 CE1 TYR A 6 3.664 -0.203 -9.192 1.00 44.52 C ATOM 76 CE2 TYR A 6 5.350 0.472 -10.751 1.00 62.20 C ATOM 77 CZ TYR A 6 4.243 0.768 -9.984 1.00 31.43 C ATOM 78 OH TYR A 6 3.712 2.037 -10.009 1.00 43.10 O ATOM 0 H TYR A 6 8.106 -2.711 -8.792 1.00 5.22 H new ATOM 0 HA TYR A 6 5.462 -3.422 -7.814 1.00 44.33 H new ATOM 0 HB2 TYR A 6 6.787 -3.219 -10.537 1.00 24.50 H new ATOM 0 HB3 TYR A 6 5.179 -3.886 -10.343 1.00 24.50 H new ATOM 0 HD1 TYR A 6 3.746 -2.232 -8.548 1.00 72.52 H new ATOM 0 HD2 TYR A 6 6.745 -1.032 -11.327 1.00 30.10 H new ATOM 0 HE1 TYR A 6 2.796 0.031 -8.593 1.00 44.52 H new ATOM 0 HE2 TYR A 6 5.801 1.234 -11.370 1.00 62.20 H new ATOM 0 HH TYR A 6 4.237 2.600 -10.615 1.00 43.10 H new ATOM 88 N THR A 7 5.913 -5.842 -7.472 1.00 52.33 N ATOM 89 CA THR A 7 6.009 -7.291 -7.351 1.00 42.14 C ATOM 90 C THR A 7 4.633 -7.920 -7.169 1.00 32.23 C ATOM 91 O THR A 7 4.326 -8.952 -7.766 1.00 64.34 O ATOM 92 CB THR A 7 6.908 -7.697 -6.168 1.00 61.44 C ATOM 93 OG1 THR A 7 6.757 -6.763 -5.094 1.00 53.53 O ATOM 94 CG2 THR A 7 8.368 -7.757 -6.593 1.00 75.33 C ATOM 0 H THR A 7 5.413 -5.388 -6.708 1.00 52.33 H new ATOM 0 HA THR A 7 6.452 -7.657 -8.277 1.00 42.14 H new ATOM 0 HB THR A 7 6.603 -8.688 -5.832 1.00 61.44 H new ATOM 0 HG1 THR A 7 7.331 -7.030 -4.346 1.00 53.53 H new ATOM 0 HG21 THR A 7 8.983 -8.046 -5.741 1.00 75.33 H new ATOM 0 HG22 THR A 7 8.485 -8.491 -7.390 1.00 75.33 H new ATOM 0 HG23 THR A 7 8.683 -6.777 -6.953 1.00 75.33 H new ATOM 102 N CYS A 8 3.806 -7.292 -6.340 1.00 34.21 N ATOM 103 CA CYS A 8 2.461 -7.790 -6.078 1.00 74.22 C ATOM 104 C CYS A 8 1.646 -7.859 -7.367 1.00 13.34 C ATOM 105 O CYS A 8 2.126 -7.487 -8.438 1.00 22.45 O ATOM 106 CB CYS A 8 1.752 -6.895 -5.060 1.00 54.44 C ATOM 107 SG CYS A 8 2.095 -7.326 -3.324 1.00 41.21 S ATOM 0 H CYS A 8 4.044 -6.437 -5.838 1.00 34.21 H new ATOM 0 HA CYS A 8 2.546 -8.797 -5.669 1.00 74.22 H new ATOM 0 HB2 CYS A 8 2.050 -5.861 -5.232 1.00 54.44 H new ATOM 0 HB3 CYS A 8 0.677 -6.950 -5.231 1.00 54.44 H new ATOM 112 N ARG A 9 0.410 -8.336 -7.254 1.00 43.51 N ATOM 113 CA ARG A 9 -0.471 -8.454 -8.409 1.00 52.33 C ATOM 114 C ARG A 9 -1.766 -7.677 -8.187 1.00 21.41 C ATOM 115 O ARG A 9 -2.167 -7.402 -7.056 1.00 31.11 O ATOM 116 CB ARG A 9 -0.787 -9.924 -8.688 1.00 72.21 C ATOM 117 CG ARG A 9 -1.059 -10.737 -7.433 1.00 74.31 C ATOM 118 CD ARG A 9 -1.357 -12.191 -7.765 1.00 30.21 C ATOM 119 NE ARG A 9 -2.610 -12.644 -7.166 1.00 50.34 N ATOM 120 CZ ARG A 9 -3.806 -12.388 -7.684 1.00 53.31 C ATOM 121 NH1 ARG A 9 -3.911 -11.687 -8.804 1.00 52.45 N ATOM 122 NH2 ARG A 9 -4.901 -12.834 -7.081 1.00 2.11 N ATOM 0 H ARG A 9 -0.003 -8.647 -6.375 1.00 43.51 H new ATOM 0 HA ARG A 9 0.043 -8.030 -9.271 1.00 52.33 H new ATOM 0 HB2 ARG A 9 -1.656 -9.982 -9.344 1.00 72.21 H new ATOM 0 HB3 ARG A 9 0.049 -10.371 -9.226 1.00 72.21 H new ATOM 0 HG2 ARG A 9 -0.196 -10.684 -6.769 1.00 74.31 H new ATOM 0 HG3 ARG A 9 -1.903 -10.305 -6.894 1.00 74.31 H new ATOM 0 HD2 ARG A 9 -1.408 -12.313 -8.847 1.00 30.21 H new ATOM 0 HD3 ARG A 9 -0.539 -12.818 -7.412 1.00 30.21 H new ATOM 0 HE ARG A 9 -2.564 -13.186 -6.303 1.00 50.34 H new ATOM 0 HH11 ARG A 9 -3.072 -11.343 -9.271 1.00 52.45 H new ATOM 0 HH12 ARG A 9 -4.831 -11.492 -9.199 1.00 52.45 H new ATOM 0 HH21 ARG A 9 -4.825 -13.374 -6.219 1.00 2.11 H new ATOM 0 HH22 ARG A 9 -5.819 -12.637 -7.480 1.00 2.11 H new ATOM 136 N PRO A 10 -2.436 -7.315 -9.291 1.00 1.21 N ATOM 137 CA PRO A 10 -3.695 -6.565 -9.242 1.00 62.45 C ATOM 138 C PRO A 10 -4.848 -7.403 -8.699 1.00 45.14 C ATOM 139 O PRO A 10 -4.770 -8.630 -8.658 1.00 12.05 O ATOM 140 CB PRO A 10 -3.945 -6.197 -10.707 1.00 61.21 C ATOM 141 CG PRO A 10 -3.224 -7.241 -11.488 1.00 44.44 C ATOM 142 CD PRO A 10 -2.016 -7.609 -10.671 1.00 73.13 C ATOM 0 HA PRO A 10 -3.631 -5.704 -8.577 1.00 62.45 H new ATOM 0 HB2 PRO A 10 -5.010 -6.195 -10.938 1.00 61.21 H new ATOM 0 HB3 PRO A 10 -3.567 -5.200 -10.935 1.00 61.21 H new ATOM 0 HG2 PRO A 10 -3.860 -8.110 -11.658 1.00 44.44 H new ATOM 0 HG3 PRO A 10 -2.932 -6.863 -12.468 1.00 44.44 H new ATOM 0 HD2 PRO A 10 -1.751 -8.659 -10.796 1.00 73.13 H new ATOM 0 HD3 PRO A 10 -1.143 -7.024 -10.959 1.00 73.13 H new ATOM 150 N GLY A 11 -5.917 -6.731 -8.284 1.00 52.13 N ATOM 151 CA GLY A 11 -7.071 -7.430 -7.750 1.00 31.13 C ATOM 152 C GLY A 11 -6.955 -7.687 -6.260 1.00 43.42 C ATOM 153 O GLY A 11 -7.878 -7.396 -5.501 1.00 33.23 O ATOM 0 H GLY A 11 -6.005 -5.715 -8.308 1.00 52.13 H new ATOM 0 HA2 GLY A 11 -7.969 -6.844 -7.946 1.00 31.13 H new ATOM 0 HA3 GLY A 11 -7.190 -8.380 -8.271 1.00 31.13 H new ATOM 157 N GLN A 12 -5.818 -8.233 -5.843 1.00 24.54 N ATOM 158 CA GLN A 12 -5.586 -8.531 -4.434 1.00 62.11 C ATOM 159 C GLN A 12 -5.549 -7.251 -3.606 1.00 51.21 C ATOM 160 O GLN A 12 -5.051 -6.219 -4.059 1.00 32.43 O ATOM 161 CB GLN A 12 -4.275 -9.301 -4.263 1.00 12.02 C ATOM 162 CG GLN A 12 -4.379 -10.770 -4.641 1.00 5.22 C ATOM 163 CD GLN A 12 -4.762 -11.649 -3.467 1.00 11.00 C ATOM 164 OE1 GLN A 12 -3.919 -12.335 -2.889 1.00 22.22 O ATOM 165 NE2 GLN A 12 -6.040 -11.633 -3.108 1.00 14.12 N ATOM 0 H GLN A 12 -5.043 -8.478 -6.460 1.00 24.54 H new ATOM 0 HA GLN A 12 -6.411 -9.148 -4.079 1.00 62.11 H new ATOM 0 HB2 GLN A 12 -3.505 -8.831 -4.874 1.00 12.02 H new ATOM 0 HB3 GLN A 12 -3.950 -9.223 -3.225 1.00 12.02 H new ATOM 0 HG2 GLN A 12 -5.119 -10.886 -5.433 1.00 5.22 H new ATOM 0 HG3 GLN A 12 -3.424 -11.106 -5.045 1.00 5.22 H new ATOM 0 HE21 GLN A 12 -6.705 -11.049 -3.615 1.00 14.12 H new ATOM 0 HE22 GLN A 12 -6.357 -12.204 -2.325 1.00 14.12 H new ATOM 174 N THR A 13 -6.080 -7.323 -2.389 1.00 73.24 N ATOM 175 CA THR A 13 -6.110 -6.170 -1.499 1.00 21.24 C ATOM 176 C THR A 13 -4.793 -6.024 -0.744 1.00 73.41 C ATOM 177 O THR A 13 -4.211 -7.012 -0.294 1.00 51.31 O ATOM 178 CB THR A 13 -7.262 -6.275 -0.482 1.00 32.32 C ATOM 179 OG1 THR A 13 -7.344 -5.073 0.292 1.00 71.12 O ATOM 180 CG2 THR A 13 -7.061 -7.467 0.443 1.00 52.53 C ATOM 0 H THR A 13 -6.495 -8.169 -1.998 1.00 73.24 H new ATOM 0 HA THR A 13 -6.267 -5.292 -2.125 1.00 21.24 H new ATOM 0 HB THR A 13 -8.192 -6.416 -1.033 1.00 32.32 H new ATOM 0 HG1 THR A 13 -8.080 -5.147 0.935 1.00 71.12 H new ATOM 0 HG21 THR A 13 -7.887 -7.520 1.152 1.00 52.53 H new ATOM 0 HG22 THR A 13 -7.029 -8.383 -0.146 1.00 52.53 H new ATOM 0 HG23 THR A 13 -6.123 -7.352 0.986 1.00 52.53 H new ATOM 188 N CYS A 14 -4.329 -4.787 -0.608 1.00 44.12 N ATOM 189 CA CYS A 14 -3.080 -4.511 0.092 1.00 32.04 C ATOM 190 C CYS A 14 -3.306 -4.442 1.600 1.00 72.40 C ATOM 191 O CYS A 14 -4.276 -3.845 2.067 1.00 11.50 O ATOM 192 CB CYS A 14 -2.472 -3.198 -0.404 1.00 12.44 C ATOM 193 SG CYS A 14 -0.654 -3.135 -0.304 1.00 34.23 S ATOM 0 H CYS A 14 -4.799 -3.959 -0.973 1.00 44.12 H new ATOM 0 HA CYS A 14 -2.387 -5.326 -0.118 1.00 32.04 H new ATOM 0 HB2 CYS A 14 -2.774 -3.039 -1.439 1.00 12.44 H new ATOM 0 HB3 CYS A 14 -2.886 -2.375 0.179 1.00 12.44 H new ATOM 198 N CYS A 15 -2.404 -5.058 2.356 1.00 30.45 N ATOM 199 CA CYS A 15 -2.503 -5.068 3.811 1.00 73.41 C ATOM 200 C CYS A 15 -1.182 -4.650 4.449 1.00 21.23 C ATOM 201 O CYS A 15 -0.111 -4.858 3.878 1.00 74.03 O ATOM 202 CB CYS A 15 -2.904 -6.459 4.306 1.00 21.51 C ATOM 203 SG CYS A 15 -1.942 -7.818 3.565 1.00 12.24 S ATOM 0 H CYS A 15 -1.596 -5.557 1.985 1.00 30.45 H new ATOM 0 HA CYS A 15 -3.270 -4.351 4.103 1.00 73.41 H new ATOM 0 HB2 CYS A 15 -2.788 -6.495 5.389 1.00 21.51 H new ATOM 0 HB3 CYS A 15 -3.961 -6.618 4.093 1.00 21.51 H new ATOM 208 N ARG A 16 -1.266 -4.060 5.637 1.00 24.32 N ATOM 209 CA ARG A 16 -0.077 -3.612 6.353 1.00 32.10 C ATOM 210 C ARG A 16 0.089 -4.377 7.663 1.00 41.20 C ATOM 211 O ARG A 16 0.511 -3.815 8.673 1.00 40.54 O ATOM 212 CB ARG A 16 -0.161 -2.111 6.634 1.00 41.43 C ATOM 213 CG ARG A 16 -1.503 -1.670 7.195 1.00 2.13 C ATOM 214 CD ARG A 16 -2.419 -1.144 6.101 1.00 21.04 C ATOM 215 NE ARG A 16 -3.332 -0.118 6.598 1.00 21.23 N ATOM 216 CZ ARG A 16 -4.392 -0.382 7.354 1.00 54.34 C ATOM 217 NH1 ARG A 16 -4.672 -1.631 7.698 1.00 64.35 N ATOM 218 NH2 ARG A 16 -5.176 0.606 7.767 1.00 10.20 N ATOM 0 H ARG A 16 -2.144 -3.881 6.124 1.00 24.32 H new ATOM 0 HA ARG A 16 0.791 -3.809 5.724 1.00 32.10 H new ATOM 0 HB2 ARG A 16 0.625 -1.837 7.338 1.00 41.43 H new ATOM 0 HB3 ARG A 16 0.034 -1.566 5.711 1.00 41.43 H new ATOM 0 HG2 ARG A 16 -1.981 -2.510 7.699 1.00 2.13 H new ATOM 0 HG3 ARG A 16 -1.348 -0.895 7.945 1.00 2.13 H new ATOM 0 HD2 ARG A 16 -1.817 -0.732 5.291 1.00 21.04 H new ATOM 0 HD3 ARG A 16 -2.995 -1.969 5.682 1.00 21.04 H new ATOM 0 HE ARG A 16 -3.146 0.854 6.351 1.00 21.23 H new ATOM 0 HH11 ARG A 16 -4.073 -2.394 7.382 1.00 64.35 H new ATOM 0 HH12 ARG A 16 -5.487 -1.830 8.279 1.00 64.35 H new ATOM 0 HH21 ARG A 16 -4.965 1.569 7.504 1.00 10.20 H new ATOM 0 HH22 ARG A 16 -5.990 0.403 8.347 1.00 10.20 H new ATOM 232 N GLY A 17 -0.246 -5.663 7.638 1.00 33.22 N ATOM 233 CA GLY A 17 -0.128 -6.484 8.829 1.00 2.23 C ATOM 234 C GLY A 17 1.305 -6.605 9.310 1.00 53.22 C ATOM 235 O GLY A 17 1.727 -5.883 10.214 1.00 43.20 O ATOM 0 H GLY A 17 -0.597 -6.151 6.814 1.00 33.22 H new ATOM 0 HA2 GLY A 17 -0.740 -6.056 9.623 1.00 2.23 H new ATOM 0 HA3 GLY A 17 -0.524 -7.478 8.622 1.00 2.23 H new ATOM 239 N LEU A 18 2.054 -7.520 8.706 1.00 21.50 N ATOM 240 CA LEU A 18 3.448 -7.735 9.079 1.00 61.33 C ATOM 241 C LEU A 18 4.223 -6.422 9.067 1.00 45.20 C ATOM 242 O LEU A 18 3.764 -5.422 8.514 1.00 71.23 O ATOM 243 CB LEU A 18 4.103 -8.736 8.125 1.00 41.11 C ATOM 244 CG LEU A 18 3.764 -8.571 6.643 1.00 62.30 C ATOM 245 CD1 LEU A 18 5.019 -8.693 5.792 1.00 54.21 C ATOM 246 CD2 LEU A 18 2.726 -9.599 6.216 1.00 41.31 C ATOM 0 H LEU A 18 1.720 -8.125 7.956 1.00 21.50 H new ATOM 0 HA LEU A 18 3.470 -8.139 10.091 1.00 61.33 H new ATOM 0 HB2 LEU A 18 5.184 -8.663 8.240 1.00 41.11 H new ATOM 0 HB3 LEU A 18 3.817 -9.742 8.433 1.00 41.11 H new ATOM 0 HG LEU A 18 3.344 -7.576 6.494 1.00 62.30 H new ATOM 0 HD11 LEU A 18 4.759 -8.573 4.740 1.00 54.21 H new ATOM 0 HD12 LEU A 18 5.731 -7.919 6.080 1.00 54.21 H new ATOM 0 HD13 LEU A 18 5.468 -9.674 5.945 1.00 54.21 H new ATOM 0 HD21 LEU A 18 2.497 -9.467 5.159 1.00 41.31 H new ATOM 0 HD22 LEU A 18 3.119 -10.602 6.379 1.00 41.31 H new ATOM 0 HD23 LEU A 18 1.818 -9.465 6.804 1.00 41.31 H new ATOM 258 N HIS A 19 5.403 -6.431 9.679 1.00 22.54 N ATOM 259 CA HIS A 19 6.244 -5.241 9.737 1.00 25.31 C ATOM 260 C HIS A 19 6.419 -4.631 8.349 1.00 34.44 C ATOM 261 O HIS A 19 6.496 -3.413 8.201 1.00 0.55 O ATOM 262 CB HIS A 19 7.611 -5.585 10.331 1.00 72.00 C ATOM 263 CG HIS A 19 7.604 -5.698 11.824 1.00 14.54 C ATOM 264 ND1 HIS A 19 8.755 -5.774 12.579 1.00 42.20 N ATOM 265 CD2 HIS A 19 6.576 -5.745 12.704 1.00 54.23 C ATOM 266 CE1 HIS A 19 8.436 -5.865 13.858 1.00 51.14 C ATOM 267 NE2 HIS A 19 7.119 -5.849 13.960 1.00 2.15 N ATOM 0 H HIS A 19 5.798 -7.249 10.142 1.00 22.54 H new ATOM 0 HA HIS A 19 5.751 -4.509 10.377 1.00 25.31 H new ATOM 0 HB2 HIS A 19 7.956 -6.527 9.905 1.00 72.00 H new ATOM 0 HB3 HIS A 19 8.329 -4.820 10.036 1.00 72.00 H new ATOM 0 HD2 HIS A 19 5.524 -5.708 12.462 1.00 54.23 H new ATOM 0 HE1 HIS A 19 9.133 -5.940 14.680 1.00 51.14 H new ATOM 0 HE2 HIS A 19 6.591 -5.905 14.831 1.00 2.15 H new ATOM 275 N GLY A 20 6.480 -5.489 7.335 1.00 43.52 N ATOM 276 CA GLY A 20 6.646 -5.015 5.973 1.00 71.21 C ATOM 277 C GLY A 20 5.339 -4.988 5.206 1.00 51.03 C ATOM 278 O GLY A 20 4.500 -5.875 5.364 1.00 53.14 O ATOM 0 H GLY A 20 6.418 -6.502 7.432 1.00 43.52 H new ATOM 0 HA2 GLY A 20 7.075 -4.013 5.990 1.00 71.21 H new ATOM 0 HA3 GLY A 20 7.356 -5.657 5.452 1.00 71.21 H new ATOM 282 N TYR A 21 5.164 -3.967 4.374 1.00 64.11 N ATOM 283 CA TYR A 21 3.948 -3.826 3.582 1.00 2.53 C ATOM 284 C TYR A 21 3.825 -4.956 2.566 1.00 61.43 C ATOM 285 O TYR A 21 4.785 -5.292 1.873 1.00 2.45 O ATOM 286 CB TYR A 21 3.937 -2.475 2.864 1.00 74.33 C ATOM 287 CG TYR A 21 3.397 -1.344 3.709 1.00 12.02 C ATOM 288 CD1 TYR A 21 4.225 -0.644 4.578 1.00 40.42 C ATOM 289 CD2 TYR A 21 2.059 -0.976 3.640 1.00 11.04 C ATOM 290 CE1 TYR A 21 3.736 0.390 5.353 1.00 43.32 C ATOM 291 CE2 TYR A 21 1.562 0.057 4.411 1.00 52.55 C ATOM 292 CZ TYR A 21 2.404 0.737 5.265 1.00 2.43 C ATOM 293 OH TYR A 21 1.913 1.767 6.035 1.00 34.41 O ATOM 0 H TYR A 21 5.849 -3.225 4.231 1.00 64.11 H new ATOM 0 HA TYR A 21 3.095 -3.878 4.259 1.00 2.53 H new ATOM 0 HB2 TYR A 21 4.952 -2.231 2.552 1.00 74.33 H new ATOM 0 HB3 TYR A 21 3.336 -2.559 1.958 1.00 74.33 H new ATOM 0 HD1 TYR A 21 5.269 -0.913 4.649 1.00 40.42 H new ATOM 0 HD2 TYR A 21 1.396 -1.506 2.972 1.00 11.04 H new ATOM 0 HE1 TYR A 21 4.393 0.924 6.024 1.00 43.32 H new ATOM 0 HE2 TYR A 21 0.519 0.330 4.345 1.00 52.55 H new ATOM 0 HH TYR A 21 0.957 1.884 5.853 1.00 34.41 H new ATOM 303 N GLY A 22 2.634 -5.541 2.482 1.00 53.14 N ATOM 304 CA GLY A 22 2.405 -6.628 1.547 1.00 12.53 C ATOM 305 C GLY A 22 0.971 -6.679 1.058 1.00 20.10 C ATOM 306 O GLY A 22 0.124 -5.910 1.513 1.00 73.10 O ATOM 0 H GLY A 22 1.824 -5.282 3.045 1.00 53.14 H new ATOM 0 HA2 GLY A 22 3.073 -6.516 0.693 1.00 12.53 H new ATOM 0 HA3 GLY A 22 2.656 -7.574 2.026 1.00 12.53 H new ATOM 310 N CYS A 23 0.698 -7.587 0.127 1.00 54.22 N ATOM 311 CA CYS A 23 -0.643 -7.735 -0.427 1.00 62.00 C ATOM 312 C CYS A 23 -1.233 -9.095 -0.066 1.00 60.34 C ATOM 313 O CYS A 23 -0.661 -10.137 -0.387 1.00 70.52 O ATOM 314 CB CYS A 23 -0.610 -7.568 -1.947 1.00 54.25 C ATOM 315 SG CYS A 23 0.607 -8.631 -2.787 1.00 25.43 S ATOM 0 H CYS A 23 1.388 -8.232 -0.260 1.00 54.22 H new ATOM 0 HA CYS A 23 -1.275 -6.959 0.003 1.00 62.00 H new ATOM 0 HB2 CYS A 23 -1.601 -7.783 -2.347 1.00 54.25 H new ATOM 0 HB3 CYS A 23 -0.390 -6.527 -2.182 1.00 54.25 H new ATOM 320 N CYS A 24 -2.381 -9.077 0.603 1.00 60.24 N ATOM 321 CA CYS A 24 -3.050 -10.308 1.008 1.00 41.43 C ATOM 322 C CYS A 24 -4.555 -10.209 0.779 1.00 54.10 C ATOM 323 O CYS A 24 -5.338 -10.902 1.429 1.00 73.02 O ATOM 324 CB CYS A 24 -2.765 -10.606 2.481 1.00 33.10 C ATOM 325 SG CYS A 24 -3.390 -9.338 3.631 1.00 63.43 S ATOM 0 H CYS A 24 -2.868 -8.223 0.876 1.00 60.24 H new ATOM 0 HA CYS A 24 -2.660 -11.123 0.398 1.00 41.43 H new ATOM 0 HB2 CYS A 24 -3.211 -11.567 2.739 1.00 33.10 H new ATOM 0 HB3 CYS A 24 -1.688 -10.707 2.619 1.00 33.10 H new