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+ -127:sc= -0.953 (180deg=-1.48) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 28:sc= 0.597 USER MOD Single : A 12 GLN : amide:sc= -0.383 X(o=-0.38,f=-0.38) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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 1.282 -0.238 0.244 1.00 2.51 N ATOM 2 CA CYS A 1 2.071 -0.186 -0.981 1.00 74.31 C ATOM 3 C CYS A 1 2.595 1.225 -1.232 1.00 23.52 C ATOM 4 O CYS A 1 2.087 2.208 -0.692 1.00 61.33 O ATOM 5 CB CYS A 1 1.230 -0.649 -2.173 1.00 1.01 C ATOM 6 SG CYS A 1 1.278 -2.447 -2.464 1.00 4.34 S ATOM 0 H1 CYS A 1 1.646 -0.994 0.859 1.00 2.51 H new ATOM 0 H2 CYS A 1 1.349 0.674 0.739 1.00 2.51 H new ATOM 0 H3 CYS A 1 0.288 -0.432 0.009 1.00 2.51 H new ATOM 0 HA CYS A 1 2.923 -0.855 -0.863 1.00 74.31 H new ATOM 0 HB2 CYS A 1 0.195 -0.345 -2.014 1.00 1.01 H new ATOM 0 HB3 CYS A 1 1.578 -0.137 -3.070 1.00 1.01 H new ATOM 11 N PRO A 2 3.637 1.328 -2.070 1.00 70.14 N ATOM 12 CA PRO A 2 4.253 2.613 -2.413 1.00 0.32 C ATOM 13 C PRO A 2 3.344 3.479 -3.279 1.00 4.35 C ATOM 14 O PRO A 2 3.359 4.706 -3.177 1.00 1.23 O ATOM 15 CB PRO A 2 5.507 2.209 -3.192 1.00 3.24 C ATOM 16 CG PRO A 2 5.187 0.868 -3.756 1.00 2.21 C ATOM 17 CD PRO A 2 4.293 0.198 -2.749 1.00 42.14 C ATOM 0 HA PRO A 2 4.460 3.215 -1.528 1.00 0.32 H new ATOM 0 HB2 PRO A 2 5.731 2.927 -3.981 1.00 3.24 H new ATOM 0 HB3 PRO A 2 6.381 2.167 -2.542 1.00 3.24 H new ATOM 0 HG2 PRO A 2 4.688 0.959 -4.721 1.00 2.21 H new ATOM 0 HG3 PRO A 2 6.094 0.287 -3.920 1.00 2.21 H new ATOM 0 HD2 PRO A 2 3.567 -0.458 -3.230 1.00 42.14 H new ATOM 0 HD3 PRO A 2 4.863 -0.415 -2.050 1.00 42.14 H new ATOM 25 N ASP A 3 2.555 2.834 -4.129 1.00 74.53 N ATOM 26 CA ASP A 3 1.638 3.545 -5.012 1.00 54.21 C ATOM 27 C ASP A 3 0.769 4.519 -4.222 1.00 74.22 C ATOM 28 O ASP A 3 0.614 4.405 -3.006 1.00 72.01 O ATOM 29 CB ASP A 3 0.754 2.554 -5.771 1.00 61.11 C ATOM 30 CG ASP A 3 1.387 2.090 -7.068 1.00 72.23 C ATOM 31 OD1 ASP A 3 1.608 0.870 -7.218 1.00 24.34 O ATOM 32 OD2 ASP A 3 1.660 2.947 -7.935 1.00 35.44 O ATOM 0 H ASP A 3 2.531 1.819 -4.226 1.00 74.53 H new ATOM 0 HA ASP A 3 2.231 4.113 -5.729 1.00 54.21 H new ATOM 0 HB2 ASP A 3 0.555 1.690 -5.137 1.00 61.11 H new ATOM 0 HB3 ASP A 3 -0.208 3.020 -5.986 1.00 61.11 H new ATOM 37 N PRO A 4 0.188 5.501 -4.928 1.00 21.22 N ATOM 38 CA PRO A 4 -0.675 6.514 -4.313 1.00 24.11 C ATOM 39 C PRO A 4 -2.004 5.934 -3.841 1.00 4.34 C ATOM 40 O PRO A 4 -2.567 6.381 -2.841 1.00 22.41 O ATOM 41 CB PRO A 4 -0.902 7.520 -5.444 1.00 1.12 C ATOM 42 CG PRO A 4 -0.716 6.733 -6.695 1.00 25.44 C ATOM 43 CD PRO A 4 0.329 5.697 -6.380 1.00 52.34 C ATOM 0 HA PRO A 4 -0.222 6.949 -3.422 1.00 24.11 H new ATOM 0 HB2 PRO A 4 -1.901 7.953 -5.394 1.00 1.12 H new ATOM 0 HB3 PRO A 4 -0.193 8.346 -5.387 1.00 1.12 H new ATOM 0 HG2 PRO A 4 -1.650 6.264 -7.004 1.00 25.44 H new ATOM 0 HG3 PRO A 4 -0.395 7.374 -7.516 1.00 25.44 H new ATOM 0 HD2 PRO A 4 0.156 4.772 -6.929 1.00 52.34 H new ATOM 0 HD3 PRO A 4 1.329 6.042 -6.644 1.00 52.34 H new ATOM 51 N VAL A 5 -2.500 4.937 -4.566 1.00 31.14 N ATOM 52 CA VAL A 5 -3.763 4.295 -4.219 1.00 64.15 C ATOM 53 C VAL A 5 -3.728 3.744 -2.798 1.00 43.33 C ATOM 54 O VAL A 5 -2.720 3.861 -2.101 1.00 1.34 O ATOM 55 CB VAL A 5 -4.095 3.150 -5.194 1.00 35.50 C ATOM 56 CG1 VAL A 5 -4.096 3.653 -6.629 1.00 61.34 C ATOM 57 CG2 VAL A 5 -3.112 2.002 -5.023 1.00 5.11 C ATOM 0 H VAL A 5 -2.047 4.556 -5.397 1.00 31.14 H new ATOM 0 HA VAL A 5 -4.537 5.059 -4.289 1.00 64.15 H new ATOM 0 HB VAL A 5 -5.094 2.779 -4.964 1.00 35.50 H new ATOM 0 HG11 VAL A 5 -4.333 2.830 -7.303 1.00 61.34 H new ATOM 0 HG12 VAL A 5 -4.844 4.438 -6.739 1.00 61.34 H new ATOM 0 HG13 VAL A 5 -3.112 4.052 -6.875 1.00 61.34 H new ATOM 0 HG21 VAL A 5 -3.362 1.202 -5.720 1.00 5.11 H new ATOM 0 HG22 VAL A 5 -2.101 2.356 -5.224 1.00 5.11 H new ATOM 0 HG23 VAL A 5 -3.168 1.624 -4.002 1.00 5.11 H new ATOM 67 N TYR A 6 -4.834 3.143 -2.375 1.00 52.34 N ATOM 68 CA TYR A 6 -4.931 2.576 -1.036 1.00 35.31 C ATOM 69 C TYR A 6 -3.773 1.621 -0.763 1.00 41.22 C ATOM 70 O TYR A 6 -3.519 0.696 -1.535 1.00 51.04 O ATOM 71 CB TYR A 6 -6.263 1.841 -0.866 1.00 5.52 C ATOM 72 CG TYR A 6 -7.462 2.655 -1.295 1.00 52.51 C ATOM 73 CD1 TYR A 6 -8.018 3.608 -0.450 1.00 34.12 C ATOM 74 CD2 TYR A 6 -8.040 2.472 -2.545 1.00 72.30 C ATOM 75 CE1 TYR A 6 -9.115 4.354 -0.837 1.00 61.43 C ATOM 76 CE2 TYR A 6 -9.136 3.214 -2.941 1.00 62.25 C ATOM 77 CZ TYR A 6 -9.670 4.153 -2.084 1.00 44.32 C ATOM 78 OH TYR A 6 -10.762 4.894 -2.475 1.00 21.52 O ATOM 0 H TYR A 6 -5.676 3.036 -2.940 1.00 52.34 H new ATOM 0 HA TYR A 6 -4.880 3.395 -0.318 1.00 35.31 H new ATOM 0 HB2 TYR A 6 -6.235 0.918 -1.445 1.00 5.52 H new ATOM 0 HB3 TYR A 6 -6.382 1.558 0.180 1.00 5.52 H new ATOM 0 HD1 TYR A 6 -7.585 3.768 0.526 1.00 34.12 H new ATOM 0 HD2 TYR A 6 -7.625 1.737 -3.219 1.00 72.30 H new ATOM 0 HE1 TYR A 6 -9.535 5.090 -0.167 1.00 61.43 H new ATOM 0 HE2 TYR A 6 -9.572 3.059 -3.917 1.00 62.25 H new ATOM 0 HH TYR A 6 -11.029 4.631 -3.380 1.00 21.52 H new ATOM 88 N THR A 7 -3.072 1.852 0.343 1.00 42.45 N ATOM 89 CA THR A 7 -1.940 1.015 0.719 1.00 42.22 C ATOM 90 C THR A 7 -2.406 -0.266 1.400 1.00 32.30 C ATOM 91 O THR A 7 -3.073 -0.224 2.435 1.00 62.54 O ATOM 92 CB THR A 7 -0.977 1.763 1.661 1.00 61.44 C ATOM 93 OG1 THR A 7 -1.612 2.001 2.922 1.00 64.41 O ATOM 94 CG2 THR A 7 -0.540 3.085 1.049 1.00 11.43 C ATOM 0 H THR A 7 -3.269 2.612 0.994 1.00 42.45 H new ATOM 0 HA THR A 7 -1.414 0.763 -0.202 1.00 42.22 H new ATOM 0 HB THR A 7 -0.094 1.141 1.811 1.00 61.44 H new ATOM 0 HG1 THR A 7 -2.281 1.304 3.088 1.00 64.41 H new ATOM 0 HG21 THR A 7 0.139 3.595 1.732 1.00 11.43 H new ATOM 0 HG22 THR A 7 -0.031 2.898 0.104 1.00 11.43 H new ATOM 0 HG23 THR A 7 -1.415 3.711 0.872 1.00 11.43 H new ATOM 102 N CYS A 8 -2.051 -1.405 0.814 1.00 34.03 N ATOM 103 CA CYS A 8 -2.433 -2.700 1.365 1.00 52.14 C ATOM 104 C CYS A 8 -1.266 -3.339 2.112 1.00 12.31 C ATOM 105 O CYS A 8 -0.120 -2.909 1.978 1.00 13.04 O ATOM 106 CB CYS A 8 -2.909 -3.632 0.248 1.00 12.43 C ATOM 107 SG CYS A 8 -4.155 -4.851 0.778 1.00 52.51 S ATOM 0 H CYS A 8 -1.499 -1.457 -0.042 1.00 34.03 H new ATOM 0 HA CYS A 8 -3.249 -2.541 2.070 1.00 52.14 H new ATOM 0 HB2 CYS A 8 -3.325 -3.030 -0.560 1.00 12.43 H new ATOM 0 HB3 CYS A 8 -2.048 -4.162 -0.160 1.00 12.43 H new ATOM 112 N ARG A 9 -1.566 -4.367 2.899 1.00 55.03 N ATOM 113 CA ARG A 9 -0.543 -5.065 3.668 1.00 13.52 C ATOM 114 C ARG A 9 0.615 -5.491 2.771 1.00 31.52 C ATOM 115 O ARG A 9 0.488 -5.574 1.549 1.00 23.24 O ATOM 116 CB ARG A 9 -1.143 -6.289 4.362 1.00 11.23 C ATOM 117 CG ARG A 9 -1.734 -5.985 5.730 1.00 65.44 C ATOM 118 CD ARG A 9 -0.967 -6.692 6.837 1.00 60.04 C ATOM 119 NE ARG A 9 -1.752 -6.799 8.064 1.00 43.23 N ATOM 120 CZ ARG A 9 -1.223 -7.059 9.254 1.00 63.40 C ATOM 121 NH1 ARG A 9 0.085 -7.238 9.377 1.00 22.31 N ATOM 122 NH2 ARG A 9 -2.003 -7.141 10.324 1.00 4.14 N ATOM 0 H ARG A 9 -2.509 -4.735 3.021 1.00 55.03 H new ATOM 0 HA ARG A 9 -0.161 -4.379 4.424 1.00 13.52 H new ATOM 0 HB2 ARG A 9 -1.920 -6.712 3.726 1.00 11.23 H new ATOM 0 HB3 ARG A 9 -0.370 -7.050 4.470 1.00 11.23 H new ATOM 0 HG2 ARG A 9 -1.717 -4.909 5.904 1.00 65.44 H new ATOM 0 HG3 ARG A 9 -2.779 -6.296 5.754 1.00 65.44 H new ATOM 0 HD2 ARG A 9 -0.682 -7.689 6.501 1.00 60.04 H new ATOM 0 HD3 ARG A 9 -0.045 -6.149 7.043 1.00 60.04 H new ATOM 0 HE ARG A 9 -2.762 -6.667 8.004 1.00 43.23 H new ATOM 0 HH11 ARG A 9 0.688 -7.176 8.556 1.00 22.31 H new ATOM 0 HH12 ARG A 9 0.489 -7.438 10.292 1.00 22.31 H new ATOM 0 HH21 ARG A 9 -3.010 -7.004 10.233 1.00 4.14 H new ATOM 0 HH22 ARG A 9 -1.596 -7.341 11.238 1.00 4.14 H new ATOM 136 N PRO A 10 1.772 -5.769 3.390 1.00 10.13 N ATOM 137 CA PRO A 10 2.975 -6.192 2.667 1.00 0.13 C ATOM 138 C PRO A 10 2.838 -7.594 2.084 1.00 72.01 C ATOM 139 O PRO A 10 3.138 -7.822 0.913 1.00 42.21 O ATOM 140 CB PRO A 10 4.063 -6.165 3.743 1.00 4.43 C ATOM 141 CG PRO A 10 3.332 -6.355 5.027 1.00 11.31 C ATOM 142 CD PRO A 10 1.995 -5.692 4.844 1.00 52.31 C ATOM 0 HA PRO A 10 3.185 -5.548 1.813 1.00 0.13 H new ATOM 0 HB2 PRO A 10 4.796 -6.956 3.584 1.00 4.43 H new ATOM 0 HB3 PRO A 10 4.606 -5.220 3.733 1.00 4.43 H new ATOM 0 HG2 PRO A 10 3.214 -7.414 5.256 1.00 11.31 H new ATOM 0 HG3 PRO A 10 3.879 -5.908 5.857 1.00 11.31 H new ATOM 0 HD2 PRO A 10 1.211 -6.208 5.399 1.00 52.31 H new ATOM 0 HD3 PRO A 10 2.007 -4.660 5.195 1.00 52.31 H new ATOM 150 N GLY A 11 2.381 -8.532 2.909 1.00 3.50 N ATOM 151 CA GLY A 11 2.212 -9.900 2.456 1.00 1.21 C ATOM 152 C GLY A 11 1.133 -10.032 1.399 1.00 4.43 C ATOM 153 O GLY A 11 1.279 -10.798 0.447 1.00 4.34 O ATOM 0 H GLY A 11 2.125 -8.368 3.883 1.00 3.50 H new ATOM 0 HA2 GLY A 11 3.157 -10.266 2.054 1.00 1.21 H new ATOM 0 HA3 GLY A 11 1.962 -10.533 3.307 1.00 1.21 H new ATOM 157 N GLN A 12 0.047 -9.284 1.568 1.00 65.00 N ATOM 158 CA GLN A 12 -1.061 -9.323 0.621 1.00 21.34 C ATOM 159 C GLN A 12 -0.869 -8.290 -0.484 1.00 74.32 C ATOM 160 O GLN A 12 -0.196 -7.277 -0.293 1.00 13.13 O ATOM 161 CB GLN A 12 -2.386 -9.074 1.344 1.00 22.24 C ATOM 162 CG GLN A 12 -2.774 -10.188 2.303 1.00 33.12 C ATOM 163 CD GLN A 12 -2.631 -11.565 1.686 1.00 31.54 C ATOM 164 OE1 GLN A 12 -3.290 -11.887 0.697 1.00 43.33 O ATOM 165 NE2 GLN A 12 -1.767 -12.388 2.269 1.00 32.41 N ATOM 0 H GLN A 12 -0.089 -8.645 2.351 1.00 65.00 H new ATOM 0 HA GLN A 12 -1.084 -10.314 0.167 1.00 21.34 H new ATOM 0 HB2 GLN A 12 -2.318 -8.137 1.897 1.00 22.24 H new ATOM 0 HB3 GLN A 12 -3.177 -8.951 0.604 1.00 22.24 H new ATOM 0 HG2 GLN A 12 -2.151 -10.127 3.195 1.00 33.12 H new ATOM 0 HG3 GLN A 12 -3.806 -10.043 2.624 1.00 33.12 H new ATOM 0 HE21 GLN A 12 -1.242 -12.080 3.087 1.00 32.41 H new ATOM 0 HE22 GLN A 12 -1.629 -13.328 1.899 1.00 32.41 H new ATOM 174 N THR A 13 -1.465 -8.553 -1.643 1.00 75.51 N ATOM 175 CA THR A 13 -1.359 -7.648 -2.780 1.00 54.01 C ATOM 176 C THR A 13 -2.226 -6.410 -2.580 1.00 74.20 C ATOM 177 O THR A 13 -3.170 -6.422 -1.789 1.00 52.12 O ATOM 178 CB THR A 13 -1.771 -8.343 -4.092 1.00 12.42 C ATOM 179 OG1 THR A 13 -1.343 -9.709 -4.078 1.00 44.11 O ATOM 180 CG2 THR A 13 -1.170 -7.629 -5.294 1.00 33.44 C ATOM 0 H THR A 13 -2.026 -9.386 -1.819 1.00 75.51 H new ATOM 0 HA THR A 13 -0.313 -7.349 -2.849 1.00 54.01 H new ATOM 0 HB THR A 13 -2.857 -8.305 -4.173 1.00 12.42 H new ATOM 0 HG1 THR A 13 -1.610 -10.144 -4.914 1.00 44.11 H new ATOM 0 HG21 THR A 13 -1.474 -8.137 -6.209 1.00 33.44 H new ATOM 0 HG22 THR A 13 -1.522 -6.598 -5.318 1.00 33.44 H new ATOM 0 HG23 THR A 13 -0.083 -7.640 -5.218 1.00 33.44 H new ATOM 188 N CYS A 14 -1.901 -5.343 -3.302 1.00 13.14 N ATOM 189 CA CYS A 14 -2.650 -4.096 -3.204 1.00 74.00 C ATOM 190 C CYS A 14 -3.344 -3.773 -4.524 1.00 61.34 C ATOM 191 O CYS A 14 -2.694 -3.622 -5.558 1.00 44.41 O ATOM 192 CB CYS A 14 -1.720 -2.947 -2.810 1.00 30.21 C ATOM 193 SG CYS A 14 -0.237 -2.798 -3.858 1.00 33.33 S ATOM 0 H CYS A 14 -1.123 -5.317 -3.962 1.00 13.14 H new ATOM 0 HA CYS A 14 -3.411 -4.219 -2.434 1.00 74.00 H new ATOM 0 HB2 CYS A 14 -2.278 -2.011 -2.853 1.00 30.21 H new ATOM 0 HB3 CYS A 14 -1.408 -3.085 -1.775 1.00 30.21 H new ATOM 198 N ALA A 15 -4.668 -3.670 -4.481 1.00 12.20 N ATOM 199 CA ALA A 15 -5.450 -3.363 -5.672 1.00 41.04 C ATOM 200 C ALA A 15 -6.012 -1.947 -5.610 1.00 52.13 C ATOM 201 O ALA A 15 -6.106 -1.353 -4.536 1.00 52.32 O ATOM 202 CB ALA A 15 -6.575 -4.373 -5.840 1.00 34.03 C ATOM 0 H ALA A 15 -5.222 -3.795 -3.634 1.00 12.20 H new ATOM 0 HA ALA A 15 -4.789 -3.426 -6.536 1.00 41.04 H new ATOM 0 HB1 ALA A 15 -7.151 -4.131 -6.733 1.00 34.03 H new ATOM 0 HB2 ALA A 15 -6.154 -5.373 -5.939 1.00 34.03 H new ATOM 0 HB3 ALA A 15 -7.228 -4.339 -4.968 1.00 34.03 H new ATOM 208 N ARG A 16 -6.384 -1.412 -6.769 1.00 11.45 N ATOM 209 CA ARG A 16 -6.935 -0.064 -6.845 1.00 74.15 C ATOM 210 C ARG A 16 -8.182 -0.036 -7.724 1.00 74.24 C ATOM 211 O ARG A 16 -8.354 -0.880 -8.603 1.00 50.01 O ATOM 212 CB ARG A 16 -5.889 0.907 -7.395 1.00 51.31 C ATOM 213 CG ARG A 16 -5.410 0.558 -8.795 1.00 11.42 C ATOM 214 CD ARG A 16 -6.069 1.439 -9.845 1.00 12.12 C ATOM 215 NE ARG A 16 -7.201 0.774 -10.485 1.00 11.14 N ATOM 216 CZ ARG A 16 -7.075 -0.105 -11.472 1.00 45.15 C ATOM 217 NH1 ARG A 16 -5.872 -0.423 -11.931 1.00 21.31 N ATOM 218 NH2 ARG A 16 -8.152 -0.668 -12.004 1.00 14.25 N ATOM 0 H ARG A 16 -6.314 -1.891 -7.667 1.00 11.45 H new ATOM 0 HA ARG A 16 -7.214 0.245 -5.838 1.00 74.15 H new ATOM 0 HB2 ARG A 16 -6.309 1.913 -7.404 1.00 51.31 H new ATOM 0 HB3 ARG A 16 -5.032 0.925 -6.721 1.00 51.31 H new ATOM 0 HG2 ARG A 16 -4.327 0.673 -8.850 1.00 11.42 H new ATOM 0 HG3 ARG A 16 -5.631 -0.488 -9.006 1.00 11.42 H new ATOM 0 HD2 ARG A 16 -6.408 2.365 -9.380 1.00 12.12 H new ATOM 0 HD3 ARG A 16 -5.334 1.713 -10.602 1.00 12.12 H new ATOM 0 HE ARG A 16 -8.140 0.997 -10.155 1.00 11.14 H new ATOM 0 HH11 ARG A 16 -5.041 0.008 -11.526 1.00 21.31 H new ATOM 0 HH12 ARG A 16 -5.778 -1.099 -12.689 1.00 21.31 H new ATOM 0 HH21 ARG A 16 -9.079 -0.426 -11.655 1.00 14.25 H new ATOM 0 HH22 ARG A 16 -8.053 -1.343 -12.762 1.00 14.25 H new ATOM 232 N GLY A 17 -9.051 0.941 -7.480 1.00 21.51 N ATOM 233 CA GLY A 17 -10.271 1.060 -8.257 1.00 31.25 C ATOM 234 C GLY A 17 -11.061 -0.233 -8.297 1.00 71.22 C ATOM 235 O GLY A 17 -11.127 -0.897 -9.333 1.00 24.45 O ATOM 0 H GLY A 17 -8.932 1.652 -6.758 1.00 21.51 H new ATOM 0 HA2 GLY A 17 -10.892 1.849 -7.833 1.00 31.25 H new ATOM 0 HA3 GLY A 17 -10.022 1.362 -9.274 1.00 31.25 H new ATOM 239 N LEU A 18 -11.662 -0.593 -7.168 1.00 63.43 N ATOM 240 CA LEU A 18 -12.450 -1.817 -7.078 1.00 75.20 C ATOM 241 C LEU A 18 -13.798 -1.549 -6.416 1.00 10.13 C ATOM 242 O LEU A 18 -13.963 -1.757 -5.213 1.00 72.53 O ATOM 243 CB LEU A 18 -11.686 -2.883 -6.291 1.00 61.23 C ATOM 244 CG LEU A 18 -10.823 -3.837 -7.118 1.00 30.43 C ATOM 245 CD1 LEU A 18 -9.895 -4.636 -6.215 1.00 54.10 C ATOM 246 CD2 LEU A 18 -11.699 -4.769 -7.943 1.00 44.24 C ATOM 0 H LEU A 18 -11.619 -0.055 -6.303 1.00 63.43 H new ATOM 0 HA LEU A 18 -12.628 -2.180 -8.090 1.00 75.20 H new ATOM 0 HB2 LEU A 18 -11.045 -2.381 -5.566 1.00 61.23 H new ATOM 0 HB3 LEU A 18 -12.406 -3.474 -5.725 1.00 61.23 H new ATOM 0 HG LEU A 18 -10.213 -3.245 -7.800 1.00 30.43 H new ATOM 0 HD11 LEU A 18 -9.289 -5.309 -6.821 1.00 54.10 H new ATOM 0 HD12 LEU A 18 -9.244 -3.954 -5.668 1.00 54.10 H new ATOM 0 HD13 LEU A 18 -10.487 -5.218 -5.508 1.00 54.10 H new ATOM 0 HD21 LEU A 18 -11.068 -5.441 -8.525 1.00 44.24 H new ATOM 0 HD22 LEU A 18 -12.335 -5.354 -7.278 1.00 44.24 H new ATOM 0 HD23 LEU A 18 -12.322 -4.181 -8.617 1.00 44.24 H new ATOM 258 N HIS A 19 -14.760 -1.087 -7.209 1.00 21.14 N ATOM 259 CA HIS A 19 -16.095 -0.793 -6.700 1.00 2.04 C ATOM 260 C HIS A 19 -16.025 0.159 -5.510 1.00 1.34 C ATOM 261 O HIS A 19 -16.809 0.050 -4.568 1.00 0.41 O ATOM 262 CB HIS A 19 -16.805 -2.085 -6.293 1.00 44.31 C ATOM 263 CG HIS A 19 -16.780 -3.141 -7.354 1.00 61.33 C ATOM 264 ND1 HIS A 19 -17.683 -3.184 -8.395 1.00 53.22 N ATOM 265 CD2 HIS A 19 -15.953 -4.198 -7.533 1.00 5.42 C ATOM 266 CE1 HIS A 19 -17.414 -4.222 -9.167 1.00 1.50 C ATOM 267 NE2 HIS A 19 -16.368 -4.853 -8.666 1.00 23.12 N ATOM 0 H HIS A 19 -14.640 -0.908 -8.206 1.00 21.14 H new ATOM 0 HA HIS A 19 -16.662 -0.311 -7.496 1.00 2.04 H new ATOM 0 HB2 HIS A 19 -16.338 -2.478 -5.390 1.00 44.31 H new ATOM 0 HB3 HIS A 19 -17.841 -1.857 -6.043 1.00 44.31 H new ATOM 0 HD2 HIS A 19 -15.121 -4.474 -6.902 1.00 5.42 H new ATOM 0 HE1 HIS A 19 -17.957 -4.506 -10.056 1.00 1.50 H new ATOM 0 HE2 HIS A 19 -15.938 -5.691 -9.057 1.00 23.12 H new ATOM 275 N GLY A 20 -15.079 1.093 -5.559 1.00 72.32 N ATOM 276 CA GLY A 20 -14.924 2.050 -4.479 1.00 60.52 C ATOM 277 C GLY A 20 -14.390 1.412 -3.212 1.00 31.21 C ATOM 278 O GLY A 20 -14.561 1.950 -2.118 1.00 11.40 O ATOM 0 H GLY A 20 -14.418 1.204 -6.328 1.00 72.32 H new ATOM 0 HA2 GLY A 20 -14.248 2.844 -4.795 1.00 60.52 H new ATOM 0 HA3 GLY A 20 -15.887 2.516 -4.270 1.00 60.52 H new ATOM 282 N TYR A 21 -13.743 0.261 -3.358 1.00 73.10 N ATOM 283 CA TYR A 21 -13.186 -0.453 -2.215 1.00 74.33 C ATOM 284 C TYR A 21 -11.661 -0.417 -2.241 1.00 74.40 C ATOM 285 O TYR A 21 -11.047 -0.417 -3.307 1.00 22.12 O ATOM 286 CB TYR A 21 -13.673 -1.903 -2.207 1.00 35.23 C ATOM 287 CG TYR A 21 -13.758 -2.505 -0.822 1.00 72.33 C ATOM 288 CD1 TYR A 21 -12.864 -3.487 -0.415 1.00 24.52 C ATOM 289 CD2 TYR A 21 -14.733 -2.093 0.078 1.00 60.13 C ATOM 290 CE1 TYR A 21 -12.937 -4.041 0.849 1.00 75.12 C ATOM 291 CE2 TYR A 21 -14.813 -2.640 1.344 1.00 74.03 C ATOM 292 CZ TYR A 21 -13.914 -3.614 1.724 1.00 3.34 C ATOM 293 OH TYR A 21 -13.991 -4.162 2.984 1.00 14.02 O ATOM 0 H TYR A 21 -13.591 -0.197 -4.256 1.00 73.10 H new ATOM 0 HA TYR A 21 -13.528 0.043 -1.307 1.00 74.33 H new ATOM 0 HB2 TYR A 21 -14.656 -1.950 -2.676 1.00 35.23 H new ATOM 0 HB3 TYR A 21 -13.000 -2.507 -2.816 1.00 35.23 H new ATOM 0 HD1 TYR A 21 -12.098 -3.824 -1.098 1.00 24.52 H new ATOM 0 HD2 TYR A 21 -15.440 -1.332 -0.217 1.00 60.13 H new ATOM 0 HE1 TYR A 21 -12.234 -4.803 1.150 1.00 75.12 H new ATOM 0 HE2 TYR A 21 -15.576 -2.307 2.032 1.00 74.03 H new ATOM 0 HH TYR A 21 -14.733 -3.751 3.475 1.00 14.02 H new ATOM 303 N GLY A 22 -11.056 -0.388 -1.057 1.00 54.23 N ATOM 304 CA GLY A 22 -9.609 -0.353 -0.965 1.00 4.22 C ATOM 305 C GLY A 22 -9.092 -1.011 0.299 1.00 13.03 C ATOM 306 O GLY A 22 -9.873 -1.482 1.127 1.00 74.15 O ATOM 0 H GLY A 22 -11.543 -0.388 -0.161 1.00 54.23 H new ATOM 0 HA2 GLY A 22 -9.181 -0.854 -1.833 1.00 4.22 H new ATOM 0 HA3 GLY A 22 -9.271 0.683 -0.996 1.00 4.22 H new ATOM 310 N CYS A 23 -7.773 -1.046 0.450 1.00 45.32 N ATOM 311 CA CYS A 23 -7.152 -1.653 1.621 1.00 44.13 C ATOM 312 C CYS A 23 -6.963 -0.624 2.732 1.00 55.12 C ATOM 313 O CYS A 23 -5.844 -0.193 3.009 1.00 40.03 O ATOM 314 CB CYS A 23 -5.802 -2.268 1.247 1.00 63.33 C ATOM 315 SG CYS A 23 -5.929 -3.827 0.312 1.00 25.05 S ATOM 0 H CYS A 23 -7.112 -0.661 -0.225 1.00 45.32 H new ATOM 0 HA CYS A 23 -7.814 -2.439 1.986 1.00 44.13 H new ATOM 0 HB2 CYS A 23 -5.238 -1.547 0.656 1.00 63.33 H new ATOM 0 HB3 CYS A 23 -5.232 -2.449 2.158 1.00 63.33 H new TER 320 CYS A 23