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+ -103:sc= 0.0587 (180deg=0) 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=-0.00717 X(o=-0.0072,f=-0.0072) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0261 X(o=-0.026,f=-0.2) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.406 -2.123 -4.257 1.00 74.33 N ATOM 2 CA CYS A 1 0.133 -1.514 -3.047 1.00 72.25 C ATOM 3 C CYS A 1 0.520 -0.059 -3.297 1.00 21.50 C ATOM 4 O CYS A 1 0.715 0.371 -4.434 1.00 33.00 O ATOM 5 CB CYS A 1 1.349 -2.300 -2.554 1.00 65.05 C ATOM 6 SG CYS A 1 0.938 -3.706 -1.472 1.00 73.20 S ATOM 0 H1 CYS A 1 -1.442 -2.181 -4.185 1.00 74.33 H new ATOM 0 H2 CYS A 1 -0.148 -1.544 -5.082 1.00 74.33 H new ATOM 0 H3 CYS A 1 -0.013 -3.079 -4.369 1.00 74.33 H new ATOM 0 HA CYS A 1 -0.642 -1.539 -2.281 1.00 72.25 H new ATOM 0 HB2 CYS A 1 1.903 -2.669 -3.417 1.00 65.05 H new ATOM 0 HB3 CYS A 1 2.012 -1.623 -2.015 1.00 65.05 H new ATOM 11 N PRO A 2 0.635 0.717 -2.209 1.00 63.03 N ATOM 12 CA PRO A 2 1.001 2.135 -2.284 1.00 30.42 C ATOM 13 C PRO A 2 2.453 2.337 -2.703 1.00 0.53 C ATOM 14 O PRO A 2 2.782 3.307 -3.386 1.00 42.21 O ATOM 15 CB PRO A 2 0.783 2.633 -0.853 1.00 74.10 C ATOM 16 CG PRO A 2 0.935 1.420 -0.002 1.00 74.40 C ATOM 17 CD PRO A 2 0.418 0.271 -0.823 1.00 71.40 C ATOM 0 HA PRO A 2 0.413 2.669 -3.030 1.00 30.42 H new ATOM 0 HB2 PRO A 2 1.511 3.398 -0.585 1.00 74.10 H new ATOM 0 HB3 PRO A 2 -0.205 3.078 -0.735 1.00 74.10 H new ATOM 0 HG2 PRO A 2 1.978 1.265 0.273 1.00 74.40 H new ATOM 0 HG3 PRO A 2 0.372 1.521 0.926 1.00 74.40 H new ATOM 0 HD2 PRO A 2 0.958 -0.651 -0.608 1.00 71.40 H new ATOM 0 HD3 PRO A 2 -0.636 0.077 -0.624 1.00 71.40 H new ATOM 25 N ASP A 3 3.317 1.417 -2.289 1.00 42.15 N ATOM 26 CA ASP A 3 4.735 1.494 -2.623 1.00 54.35 C ATOM 27 C ASP A 3 4.956 1.248 -4.113 1.00 2.24 C ATOM 28 O ASP A 3 4.109 0.686 -4.807 1.00 31.03 O ATOM 29 CB ASP A 3 5.530 0.479 -1.802 1.00 61.51 C ATOM 30 CG ASP A 3 6.014 1.051 -0.485 1.00 2.45 C ATOM 31 OD1 ASP A 3 5.364 0.793 0.550 1.00 20.40 O ATOM 32 OD2 ASP A 3 7.044 1.758 -0.488 1.00 32.32 O ATOM 0 H ASP A 3 3.061 0.609 -1.722 1.00 42.15 H new ATOM 0 HA ASP A 3 5.086 2.498 -2.383 1.00 54.35 H new ATOM 0 HB2 ASP A 3 4.907 -0.395 -1.608 1.00 61.51 H new ATOM 0 HB3 ASP A 3 6.387 0.137 -2.383 1.00 61.51 H new ATOM 37 N PRO A 4 6.122 1.680 -4.617 1.00 32.40 N ATOM 38 CA PRO A 4 6.482 1.518 -6.029 1.00 33.33 C ATOM 39 C PRO A 4 6.749 0.062 -6.395 1.00 65.04 C ATOM 40 O PRO A 4 6.322 -0.412 -7.448 1.00 31.30 O ATOM 41 CB PRO A 4 7.761 2.348 -6.166 1.00 75.32 C ATOM 42 CG PRO A 4 8.345 2.372 -4.796 1.00 41.52 C ATOM 43 CD PRO A 4 7.178 2.358 -3.848 1.00 3.22 C ATOM 0 HA PRO A 4 5.679 1.835 -6.694 1.00 33.33 H new ATOM 0 HB2 PRO A 4 8.449 1.899 -6.882 1.00 75.32 H new ATOM 0 HB3 PRO A 4 7.543 3.355 -6.521 1.00 75.32 H new ATOM 0 HG2 PRO A 4 8.991 1.510 -4.632 1.00 41.52 H new ATOM 0 HG3 PRO A 4 8.957 3.262 -4.648 1.00 41.52 H new ATOM 0 HD2 PRO A 4 7.413 1.821 -2.929 1.00 3.22 H new ATOM 0 HD3 PRO A 4 6.881 3.367 -3.561 1.00 3.22 H new ATOM 51 N VAL A 5 7.459 -0.643 -5.520 1.00 65.03 N ATOM 52 CA VAL A 5 7.783 -2.046 -5.752 1.00 11.25 C ATOM 53 C VAL A 5 6.522 -2.867 -5.998 1.00 43.12 C ATOM 54 O VAL A 5 5.470 -2.598 -5.418 1.00 22.12 O ATOM 55 CB VAL A 5 8.550 -2.649 -4.560 1.00 1.32 C ATOM 56 CG1 VAL A 5 9.815 -1.852 -4.281 1.00 65.10 C ATOM 57 CG2 VAL A 5 7.661 -2.702 -3.326 1.00 41.14 C ATOM 0 H VAL A 5 7.821 -0.266 -4.644 1.00 65.03 H new ATOM 0 HA VAL A 5 8.416 -2.083 -6.638 1.00 11.25 H new ATOM 0 HB VAL A 5 8.840 -3.668 -4.815 1.00 1.32 H new ATOM 0 HG11 VAL A 5 10.344 -2.293 -3.436 1.00 65.10 H new ATOM 0 HG12 VAL A 5 10.458 -1.870 -5.161 1.00 65.10 H new ATOM 0 HG13 VAL A 5 9.551 -0.821 -4.046 1.00 65.10 H new ATOM 0 HG21 VAL A 5 8.219 -3.131 -2.494 1.00 41.14 H new ATOM 0 HG22 VAL A 5 7.339 -1.694 -3.066 1.00 41.14 H new ATOM 0 HG23 VAL A 5 6.787 -3.320 -3.533 1.00 41.14 H new ATOM 67 N TYR A 6 6.636 -3.869 -6.862 1.00 72.33 N ATOM 68 CA TYR A 6 5.504 -4.730 -7.188 1.00 4.42 C ATOM 69 C TYR A 6 5.885 -6.202 -7.062 1.00 2.44 C ATOM 70 O TYR A 6 6.581 -6.751 -7.916 1.00 25.31 O ATOM 71 CB TYR A 6 5.007 -4.440 -8.605 1.00 44.41 C ATOM 72 CG TYR A 6 4.222 -3.153 -8.720 1.00 14.13 C ATOM 73 CD1 TYR A 6 3.012 -2.993 -8.054 1.00 62.15 C ATOM 74 CD2 TYR A 6 4.688 -2.098 -9.494 1.00 13.42 C ATOM 75 CE1 TYR A 6 2.290 -1.820 -8.157 1.00 3.32 C ATOM 76 CE2 TYR A 6 3.973 -0.920 -9.601 1.00 24.14 C ATOM 77 CZ TYR A 6 2.775 -0.786 -8.931 1.00 3.05 C ATOM 78 OH TYR A 6 2.060 0.385 -9.036 1.00 30.14 O ATOM 0 H TYR A 6 7.500 -4.106 -7.350 1.00 72.33 H new ATOM 0 HA TYR A 6 4.704 -4.519 -6.479 1.00 4.42 H new ATOM 0 HB2 TYR A 6 5.862 -4.395 -9.279 1.00 44.41 H new ATOM 0 HB3 TYR A 6 4.382 -5.268 -8.938 1.00 44.41 H new ATOM 0 HD1 TYR A 6 2.630 -3.800 -7.446 1.00 62.15 H new ATOM 0 HD2 TYR A 6 5.625 -2.200 -10.021 1.00 13.42 H new ATOM 0 HE1 TYR A 6 1.351 -1.713 -7.634 1.00 3.32 H new ATOM 0 HE2 TYR A 6 4.350 -0.109 -10.206 1.00 24.14 H new ATOM 0 HH TYR A 6 2.541 1.011 -9.617 1.00 30.14 H new ATOM 88 N THR A 7 5.423 -6.836 -5.989 1.00 14.02 N ATOM 89 CA THR A 7 5.714 -8.244 -5.748 1.00 53.44 C ATOM 90 C THR A 7 4.458 -9.097 -5.890 1.00 3.43 C ATOM 91 O THR A 7 4.516 -10.231 -6.366 1.00 42.43 O ATOM 92 CB THR A 7 6.314 -8.462 -4.347 1.00 11.23 C ATOM 93 OG1 THR A 7 5.304 -8.279 -3.348 1.00 23.23 O ATOM 94 CG2 THR A 7 7.464 -7.499 -4.094 1.00 50.45 C ATOM 0 H THR A 7 4.845 -6.396 -5.272 1.00 14.02 H new ATOM 0 HA THR A 7 6.444 -8.549 -6.498 1.00 53.44 H new ATOM 0 HB THR A 7 6.697 -9.481 -4.295 1.00 11.23 H new ATOM 0 HG1 THR A 7 5.693 -8.421 -2.460 1.00 23.23 H new ATOM 0 HG21 THR A 7 7.871 -7.672 -3.098 1.00 50.45 H new ATOM 0 HG22 THR A 7 8.244 -7.660 -4.838 1.00 50.45 H new ATOM 0 HG23 THR A 7 7.102 -6.473 -4.164 1.00 50.45 H new ATOM 102 N CYS A 8 3.324 -8.545 -5.473 1.00 54.44 N ATOM 103 CA CYS A 8 2.053 -9.254 -5.554 1.00 32.54 C ATOM 104 C CYS A 8 1.345 -8.955 -6.872 1.00 33.22 C ATOM 105 O CYS A 8 1.738 -8.050 -7.608 1.00 63.52 O ATOM 106 CB CYS A 8 1.153 -8.866 -4.379 1.00 13.00 C ATOM 107 SG CYS A 8 1.755 -9.442 -2.759 1.00 14.21 S ATOM 0 H CYS A 8 3.259 -7.608 -5.075 1.00 54.44 H new ATOM 0 HA CYS A 8 2.259 -10.323 -5.508 1.00 32.54 H new ATOM 0 HB2 CYS A 8 1.055 -7.781 -4.353 1.00 13.00 H new ATOM 0 HB3 CYS A 8 0.156 -9.272 -4.549 1.00 13.00 H new ATOM 112 N ARG A 9 0.298 -9.721 -7.162 1.00 63.22 N ATOM 113 CA ARG A 9 -0.464 -9.539 -8.391 1.00 72.24 C ATOM 114 C ARG A 9 -1.510 -8.441 -8.225 1.00 11.42 C ATOM 115 O ARG A 9 -1.907 -8.091 -7.113 1.00 40.21 O ATOM 116 CB ARG A 9 -1.145 -10.849 -8.793 1.00 65.05 C ATOM 117 CG ARG A 9 -0.233 -11.801 -9.551 1.00 34.11 C ATOM 118 CD ARG A 9 0.139 -11.247 -10.917 1.00 74.44 C ATOM 119 NE ARG A 9 0.948 -12.188 -11.687 1.00 71.14 N ATOM 120 CZ ARG A 9 0.443 -13.231 -12.338 1.00 43.51 C ATOM 121 NH1 ARG A 9 -0.862 -13.464 -12.312 1.00 65.12 N ATOM 122 NH2 ARG A 9 1.245 -14.042 -13.017 1.00 14.41 N ATOM 0 H ARG A 9 -0.041 -10.473 -6.563 1.00 63.22 H new ATOM 0 HA ARG A 9 0.229 -9.241 -9.177 1.00 72.24 H new ATOM 0 HB2 ARG A 9 -1.513 -11.348 -7.896 1.00 65.05 H new ATOM 0 HB3 ARG A 9 -2.014 -10.622 -9.411 1.00 65.05 H new ATOM 0 HG2 ARG A 9 0.672 -11.979 -8.971 1.00 34.11 H new ATOM 0 HG3 ARG A 9 -0.729 -12.764 -9.671 1.00 34.11 H new ATOM 0 HD2 ARG A 9 -0.769 -11.011 -11.472 1.00 74.44 H new ATOM 0 HD3 ARG A 9 0.688 -10.314 -10.792 1.00 74.44 H new ATOM 0 HE ARG A 9 1.956 -12.037 -11.727 1.00 71.14 H new ATOM 0 HH11 ARG A 9 -1.481 -12.842 -11.792 1.00 65.12 H new ATOM 0 HH12 ARG A 9 -1.247 -14.265 -12.812 1.00 65.12 H new ATOM 0 HH21 ARG A 9 2.249 -13.865 -13.039 1.00 14.41 H new ATOM 0 HH22 ARG A 9 0.857 -14.842 -13.516 1.00 14.41 H new ATOM 136 N PRO A 10 -1.967 -7.882 -9.355 1.00 74.34 N ATOM 137 CA PRO A 10 -2.973 -6.815 -9.361 1.00 22.51 C ATOM 138 C PRO A 10 -4.349 -7.314 -8.934 1.00 53.04 C ATOM 139 O PRO A 10 -4.575 -8.517 -8.814 1.00 25.43 O ATOM 140 CB PRO A 10 -2.998 -6.360 -10.822 1.00 12.40 C ATOM 141 CG PRO A 10 -2.532 -7.544 -11.596 1.00 41.24 C ATOM 142 CD PRO A 10 -1.539 -8.250 -10.715 1.00 43.23 C ATOM 0 HA PRO A 10 -2.729 -6.020 -8.657 1.00 22.51 H new ATOM 0 HB2 PRO A 10 -4.001 -6.058 -11.125 1.00 12.40 H new ATOM 0 HB3 PRO A 10 -2.345 -5.502 -10.980 1.00 12.40 H new ATOM 0 HG2 PRO A 10 -3.366 -8.199 -11.847 1.00 41.24 H new ATOM 0 HG3 PRO A 10 -2.072 -7.239 -12.536 1.00 41.24 H new ATOM 0 HD2 PRO A 10 -1.564 -9.329 -10.866 1.00 43.23 H new ATOM 0 HD3 PRO A 10 -0.519 -7.923 -10.917 1.00 43.23 H new ATOM 150 N GLY A 11 -5.268 -6.380 -8.708 1.00 11.22 N ATOM 151 CA GLY A 11 -6.611 -6.745 -8.297 1.00 55.25 C ATOM 152 C GLY A 11 -6.740 -6.886 -6.794 1.00 31.42 C ATOM 153 O GLY A 11 -7.646 -6.316 -6.186 1.00 62.52 O ATOM 0 H GLY A 11 -5.106 -5.377 -8.802 1.00 11.22 H new ATOM 0 HA2 GLY A 11 -7.313 -5.989 -8.649 1.00 55.25 H new ATOM 0 HA3 GLY A 11 -6.890 -7.686 -8.772 1.00 55.25 H new ATOM 157 N GLN A 12 -5.833 -7.650 -6.193 1.00 44.51 N ATOM 158 CA GLN A 12 -5.851 -7.866 -4.751 1.00 41.13 C ATOM 159 C GLN A 12 -5.593 -6.563 -4.002 1.00 10.21 C ATOM 160 O GLN A 12 -4.926 -5.662 -4.512 1.00 11.21 O ATOM 161 CB GLN A 12 -4.805 -8.910 -4.358 1.00 24.03 C ATOM 162 CG GLN A 12 -5.134 -9.645 -3.069 1.00 22.34 C ATOM 163 CD GLN A 12 -6.203 -10.704 -3.257 1.00 44.21 C ATOM 164 OE1 GLN A 12 -7.353 -10.518 -2.859 1.00 71.45 O ATOM 165 NE2 GLN A 12 -5.827 -11.822 -3.867 1.00 35.34 N ATOM 0 H GLN A 12 -5.077 -8.129 -6.682 1.00 44.51 H new ATOM 0 HA GLN A 12 -6.840 -8.232 -4.476 1.00 41.13 H new ATOM 0 HB2 GLN A 12 -4.707 -9.636 -5.165 1.00 24.03 H new ATOM 0 HB3 GLN A 12 -3.837 -8.420 -4.250 1.00 24.03 H new ATOM 0 HG2 GLN A 12 -4.229 -10.113 -2.681 1.00 22.34 H new ATOM 0 HG3 GLN A 12 -5.468 -8.926 -2.320 1.00 22.34 H new ATOM 0 HE21 GLN A 12 -4.863 -11.933 -4.180 1.00 35.34 H new ATOM 0 HE22 GLN A 12 -6.503 -12.570 -4.022 1.00 35.34 H new ATOM 174 N THR A 13 -6.126 -6.469 -2.788 1.00 11.53 N ATOM 175 CA THR A 13 -5.955 -5.275 -1.968 1.00 72.45 C ATOM 176 C THR A 13 -4.690 -5.366 -1.123 1.00 13.34 C ATOM 177 O THR A 13 -4.319 -6.443 -0.656 1.00 1.13 O ATOM 178 CB THR A 13 -7.165 -5.053 -1.041 1.00 4.12 C ATOM 179 OG1 THR A 13 -6.942 -3.906 -0.212 1.00 71.42 O ATOM 180 CG2 THR A 13 -7.410 -6.275 -0.169 1.00 21.11 C ATOM 0 H THR A 13 -6.680 -7.205 -2.350 1.00 11.53 H new ATOM 0 HA THR A 13 -5.871 -4.430 -2.652 1.00 72.45 H new ATOM 0 HB THR A 13 -8.045 -4.887 -1.662 1.00 4.12 H new ATOM 0 HG1 THR A 13 -7.716 -3.770 0.373 1.00 71.42 H new ATOM 0 HG21 THR A 13 -8.269 -6.095 0.477 1.00 21.11 H new ATOM 0 HG22 THR A 13 -7.607 -7.140 -0.802 1.00 21.11 H new ATOM 0 HG23 THR A 13 -6.529 -6.467 0.444 1.00 21.11 H new ATOM 188 N CYS A 14 -4.032 -4.228 -0.928 1.00 62.10 N ATOM 189 CA CYS A 14 -2.808 -4.178 -0.138 1.00 23.03 C ATOM 190 C CYS A 14 -3.125 -4.071 1.351 1.00 54.00 C ATOM 191 O CYS A 14 -3.955 -3.260 1.763 1.00 34.24 O ATOM 192 CB CYS A 14 -1.943 -2.993 -0.572 1.00 53.14 C ATOM 193 SG CYS A 14 -0.222 -3.072 0.018 1.00 22.02 S ATOM 0 H CYS A 14 -4.326 -3.328 -1.307 1.00 62.10 H new ATOM 0 HA CYS A 14 -2.258 -5.103 -0.309 1.00 23.03 H new ATOM 0 HB2 CYS A 14 -1.940 -2.939 -1.661 1.00 53.14 H new ATOM 0 HB3 CYS A 14 -2.399 -2.072 -0.208 1.00 53.14 H new ATOM 198 N CYS A 15 -2.459 -4.895 2.153 1.00 11.52 N ATOM 199 CA CYS A 15 -2.669 -4.894 3.596 1.00 52.02 C ATOM 200 C CYS A 15 -1.421 -4.408 4.327 1.00 11.10 C ATOM 201 O CYS A 15 -0.297 -4.691 3.913 1.00 42.33 O ATOM 202 CB CYS A 15 -3.042 -6.297 4.078 1.00 15.04 C ATOM 203 SG CYS A 15 -1.874 -7.596 3.563 1.00 71.01 S ATOM 0 H CYS A 15 -1.769 -5.572 1.828 1.00 11.52 H new ATOM 0 HA CYS A 15 -3.488 -4.210 3.819 1.00 52.02 H new ATOM 0 HB2 CYS A 15 -3.105 -6.291 5.166 1.00 15.04 H new ATOM 0 HB3 CYS A 15 -4.035 -6.546 3.703 1.00 15.04 H new ATOM 208 N ARG A 16 -1.628 -3.676 5.417 1.00 41.44 N ATOM 209 CA ARG A 16 -0.520 -3.149 6.205 1.00 33.51 C ATOM 210 C ARG A 16 -0.432 -3.853 7.556 1.00 32.22 C ATOM 211 O ARG A 16 -0.383 -3.207 8.602 1.00 33.21 O ATOM 212 CB ARG A 16 -0.685 -1.643 6.413 1.00 44.34 C ATOM 213 CG ARG A 16 -0.830 -0.862 5.117 1.00 41.22 C ATOM 214 CD ARG A 16 -1.043 0.621 5.381 1.00 74.44 C ATOM 215 NE ARG A 16 -0.535 1.449 4.291 1.00 53.23 N ATOM 216 CZ ARG A 16 -0.535 2.777 4.316 1.00 41.41 C ATOM 217 NH1 ARG A 16 -1.013 3.424 5.370 1.00 21.22 N ATOM 218 NH2 ARG A 16 -0.055 3.462 3.285 1.00 33.42 N ATOM 0 H ARG A 16 -2.552 -3.435 5.774 1.00 41.44 H new ATOM 0 HA ARG A 16 0.404 -3.334 5.657 1.00 33.51 H new ATOM 0 HB2 ARG A 16 -1.562 -1.465 7.035 1.00 44.34 H new ATOM 0 HB3 ARG A 16 0.177 -1.264 6.961 1.00 44.34 H new ATOM 0 HG2 ARG A 16 0.062 -0.999 4.506 1.00 41.22 H new ATOM 0 HG3 ARG A 16 -1.671 -1.255 4.546 1.00 41.22 H new ATOM 0 HD2 ARG A 16 -2.107 0.816 5.519 1.00 74.44 H new ATOM 0 HD3 ARG A 16 -0.545 0.899 6.310 1.00 74.44 H new ATOM 0 HE ARG A 16 -0.160 0.982 3.465 1.00 53.23 H new ATOM 0 HH11 ARG A 16 -1.382 2.902 6.165 1.00 21.22 H new ATOM 0 HH12 ARG A 16 -1.012 4.444 5.386 1.00 21.22 H new ATOM 0 HH21 ARG A 16 0.314 2.968 2.472 1.00 33.42 H new ATOM 0 HH22 ARG A 16 -0.056 4.482 3.306 1.00 33.42 H new ATOM 232 N GLY A 17 -0.413 -5.182 7.525 1.00 31.45 N ATOM 233 CA GLY A 17 -0.332 -5.952 8.753 1.00 3.33 C ATOM 234 C GLY A 17 1.096 -6.136 9.229 1.00 52.43 C ATOM 235 O GLY A 17 1.547 -5.445 10.144 1.00 63.35 O ATOM 0 H GLY A 17 -0.452 -5.739 6.672 1.00 31.45 H new ATOM 0 HA2 GLY A 17 -0.909 -5.452 9.531 1.00 3.33 H new ATOM 0 HA3 GLY A 17 -0.788 -6.929 8.596 1.00 3.33 H new ATOM 239 N LEU A 18 1.808 -7.070 8.609 1.00 44.45 N ATOM 240 CA LEU A 18 3.194 -7.344 8.975 1.00 74.04 C ATOM 241 C LEU A 18 4.017 -6.060 8.989 1.00 25.44 C ATOM 242 O LEU A 18 3.592 -5.031 8.464 1.00 21.10 O ATOM 243 CB LEU A 18 3.810 -8.348 7.999 1.00 22.12 C ATOM 244 CG LEU A 18 4.081 -7.831 6.586 1.00 63.21 C ATOM 245 CD1 LEU A 18 5.147 -8.675 5.904 1.00 20.11 C ATOM 246 CD2 LEU A 18 2.799 -7.823 5.766 1.00 64.11 C ATOM 0 H LEU A 18 1.449 -7.650 7.851 1.00 44.45 H new ATOM 0 HA LEU A 18 3.202 -7.770 9.978 1.00 74.04 H new ATOM 0 HB2 LEU A 18 4.750 -8.704 8.420 1.00 22.12 H new ATOM 0 HB3 LEU A 18 3.146 -9.209 7.928 1.00 22.12 H new ATOM 0 HG LEU A 18 4.449 -6.807 6.659 1.00 63.21 H new ATOM 0 HD11 LEU A 18 5.327 -8.292 4.899 1.00 20.11 H new ATOM 0 HD12 LEU A 18 6.071 -8.629 6.480 1.00 20.11 H new ATOM 0 HD13 LEU A 18 4.808 -9.709 5.843 1.00 20.11 H new ATOM 0 HD21 LEU A 18 3.011 -7.452 4.763 1.00 64.11 H new ATOM 0 HD22 LEU A 18 2.402 -8.836 5.702 1.00 64.11 H new ATOM 0 HD23 LEU A 18 2.065 -7.175 6.245 1.00 64.11 H new ATOM 258 N HIS A 19 5.200 -6.129 9.593 1.00 71.11 N ATOM 259 CA HIS A 19 6.085 -4.973 9.674 1.00 44.15 C ATOM 260 C HIS A 19 6.247 -4.316 8.306 1.00 51.10 C ATOM 261 O HIS A 19 6.378 -3.097 8.203 1.00 10.05 O ATOM 262 CB HIS A 19 7.453 -5.388 10.218 1.00 73.05 C ATOM 263 CG HIS A 19 7.417 -5.840 11.645 1.00 62.31 C ATOM 264 ND1 HIS A 19 6.405 -5.501 12.517 1.00 13.41 N ATOM 265 CD2 HIS A 19 8.277 -6.612 12.351 1.00 52.42 C ATOM 266 CE1 HIS A 19 6.644 -6.042 13.698 1.00 11.22 C ATOM 267 NE2 HIS A 19 7.774 -6.722 13.624 1.00 51.32 N ATOM 0 H HIS A 19 5.567 -6.973 10.033 1.00 71.11 H new ATOM 0 HA HIS A 19 5.636 -4.250 10.355 1.00 44.15 H new ATOM 0 HB2 HIS A 19 7.852 -6.193 9.600 1.00 73.05 H new ATOM 0 HB3 HIS A 19 8.141 -4.547 10.129 1.00 73.05 H new ATOM 0 HD2 HIS A 19 9.189 -7.058 11.982 1.00 52.42 H new ATOM 0 HE1 HIS A 19 6.021 -5.945 14.575 1.00 11.22 H new ATOM 0 HE2 HIS A 19 8.203 -7.244 14.388 1.00 51.32 H new ATOM 275 N GLY A 20 6.237 -5.133 7.257 1.00 22.11 N ATOM 276 CA GLY A 20 6.384 -4.613 5.910 1.00 25.13 C ATOM 277 C GLY A 20 5.062 -4.526 5.175 1.00 60.24 C ATOM 278 O GLY A 20 4.001 -4.739 5.763 1.00 44.33 O ATOM 0 H GLY A 20 6.130 -6.146 7.316 1.00 22.11 H new ATOM 0 HA2 GLY A 20 6.838 -3.623 5.954 1.00 25.13 H new ATOM 0 HA3 GLY A 20 7.066 -5.252 5.350 1.00 25.13 H new ATOM 282 N TYR A 21 5.124 -4.212 3.886 1.00 53.55 N ATOM 283 CA TYR A 21 3.921 -4.093 3.069 1.00 3.34 C ATOM 284 C TYR A 21 3.557 -5.433 2.438 1.00 51.22 C ATOM 285 O TYR A 21 4.386 -6.075 1.795 1.00 22.21 O ATOM 286 CB TYR A 21 4.122 -3.040 1.978 1.00 2.22 C ATOM 287 CG TYR A 21 3.871 -1.625 2.448 1.00 2.14 C ATOM 288 CD1 TYR A 21 2.649 -1.004 2.223 1.00 13.13 C ATOM 289 CD2 TYR A 21 4.856 -0.909 3.117 1.00 44.43 C ATOM 290 CE1 TYR A 21 2.415 0.289 2.650 1.00 32.04 C ATOM 291 CE2 TYR A 21 4.631 0.384 3.549 1.00 71.03 C ATOM 292 CZ TYR A 21 3.409 0.978 3.313 1.00 52.50 C ATOM 293 OH TYR A 21 3.181 2.266 3.740 1.00 12.44 O ATOM 0 H TYR A 21 5.994 -4.035 3.384 1.00 53.55 H new ATOM 0 HA TYR A 21 3.101 -3.783 3.717 1.00 3.34 H new ATOM 0 HB2 TYR A 21 5.141 -3.112 1.598 1.00 2.22 H new ATOM 0 HB3 TYR A 21 3.455 -3.261 1.145 1.00 2.22 H new ATOM 0 HD1 TYR A 21 1.868 -1.541 1.705 1.00 13.13 H new ATOM 0 HD2 TYR A 21 5.814 -1.371 3.303 1.00 44.43 H new ATOM 0 HE1 TYR A 21 1.459 0.757 2.466 1.00 32.04 H new ATOM 0 HE2 TYR A 21 5.407 0.926 4.068 1.00 71.03 H new ATOM 0 HH TYR A 21 3.982 2.608 4.190 1.00 12.44 H new ATOM 303 N GLY A 22 2.308 -5.848 2.626 1.00 72.30 N ATOM 304 CA GLY A 22 1.854 -7.109 2.069 1.00 54.01 C ATOM 305 C GLY A 22 0.550 -6.970 1.308 1.00 31.40 C ATOM 306 O GLY A 22 -0.052 -5.896 1.283 1.00 60.40 O ATOM 0 H GLY A 22 1.603 -5.334 3.154 1.00 72.30 H new ATOM 0 HA2 GLY A 22 2.620 -7.505 1.402 1.00 54.01 H new ATOM 0 HA3 GLY A 22 1.726 -7.833 2.874 1.00 54.01 H new ATOM 310 N CYS A 23 0.112 -8.059 0.684 1.00 43.21 N ATOM 311 CA CYS A 23 -1.127 -8.055 -0.084 1.00 11.34 C ATOM 312 C CYS A 23 -2.127 -9.053 0.493 1.00 53.31 C ATOM 313 O CYS A 23 -1.825 -10.238 0.638 1.00 13.44 O ATOM 314 CB CYS A 23 -0.845 -8.388 -1.550 1.00 23.12 C ATOM 315 SG CYS A 23 0.072 -9.943 -1.795 1.00 61.04 S ATOM 0 H CYS A 23 0.598 -8.956 0.696 1.00 43.21 H new ATOM 0 HA CYS A 23 -1.560 -7.056 -0.023 1.00 11.34 H new ATOM 0 HB2 CYS A 23 -1.792 -8.448 -2.087 1.00 23.12 H new ATOM 0 HB3 CYS A 23 -0.278 -7.570 -1.995 1.00 23.12 H new ATOM 320 N CYS A 24 -3.320 -8.565 0.819 1.00 24.33 N ATOM 321 CA CYS A 24 -4.365 -9.413 1.380 1.00 52.51 C ATOM 322 C CYS A 24 -5.725 -9.069 0.778 1.00 63.11 C ATOM 323 O CYS A 24 -6.746 -9.111 1.464 1.00 73.24 O ATOM 324 CB CYS A 24 -4.415 -9.258 2.901 1.00 11.22 C ATOM 325 SG CYS A 24 -2.788 -9.366 3.713 1.00 1.32 S ATOM 0 H CYS A 24 -3.587 -7.587 0.704 1.00 24.33 H new ATOM 0 HA CYS A 24 -4.129 -10.449 1.135 1.00 52.51 H new ATOM 0 HB2 CYS A 24 -4.867 -8.296 3.143 1.00 11.22 H new ATOM 0 HB3 CYS A 24 -5.067 -10.029 3.313 1.00 11.22 H new