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+ -143:sc= 0.427 (180deg=-0.458) USER MOD Single : A 6 TYR OH : rot -56:sc= -0.401 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.951 K(o=-0.95,f=-7.6!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0372 X(o=-0.037,f=-0.037) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.916 3.229 0.397 1.00 13.12 N ATOM 2 CA CYS A 1 1.205 2.262 -0.655 1.00 40.40 C ATOM 3 C CYS A 1 0.115 2.278 -1.723 1.00 10.12 C ATOM 4 O CYS A 1 -0.741 1.395 -1.785 1.00 64.11 O ATOM 5 CB CYS A 1 1.335 0.857 -0.064 1.00 11.32 C ATOM 6 SG CYS A 1 -0.029 0.390 1.050 1.00 4.43 S ATOM 0 H1 CYS A 1 1.803 3.665 0.720 1.00 13.12 H new ATOM 0 H2 CYS A 1 0.282 3.966 0.027 1.00 13.12 H new ATOM 0 H3 CYS A 1 0.456 2.746 1.195 1.00 13.12 H new ATOM 0 HA CYS A 1 2.150 2.541 -1.121 1.00 40.40 H new ATOM 0 HB2 CYS A 1 1.388 0.135 -0.879 1.00 11.32 H new ATOM 0 HB3 CYS A 1 2.276 0.790 0.483 1.00 11.32 H new ATOM 11 N PRO A 2 0.145 3.306 -2.584 1.00 64.11 N ATOM 12 CA PRO A 2 -0.832 3.462 -3.666 1.00 21.54 C ATOM 13 C PRO A 2 -0.659 2.413 -4.759 1.00 23.21 C ATOM 14 O PRO A 2 -1.631 1.984 -5.380 1.00 70.24 O ATOM 15 CB PRO A 2 -0.535 4.860 -4.214 1.00 23.53 C ATOM 16 CG PRO A 2 0.895 5.104 -3.873 1.00 14.24 C ATOM 17 CD PRO A 2 1.137 4.395 -2.569 1.00 35.20 C ATOM 0 HA PRO A 2 -1.855 3.337 -3.312 1.00 21.54 H new ATOM 0 HB2 PRO A 2 -0.699 4.906 -5.291 1.00 23.53 H new ATOM 0 HB3 PRO A 2 -1.184 5.609 -3.760 1.00 23.53 H new ATOM 0 HG2 PRO A 2 1.553 4.721 -4.653 1.00 14.24 H new ATOM 0 HG3 PRO A 2 1.097 6.171 -3.780 1.00 14.24 H new ATOM 0 HD2 PRO A 2 2.155 4.011 -2.503 1.00 35.20 H new ATOM 0 HD3 PRO A 2 0.992 5.059 -1.717 1.00 35.20 H new ATOM 25 N ASP A 3 0.584 2.004 -4.988 1.00 62.22 N ATOM 26 CA ASP A 3 0.884 1.003 -6.006 1.00 5.51 C ATOM 27 C ASP A 3 2.352 0.593 -5.948 1.00 25.33 C ATOM 28 O ASP A 3 3.130 0.846 -6.868 1.00 4.12 O ATOM 29 CB ASP A 3 0.548 1.543 -7.397 1.00 12.11 C ATOM 30 CG ASP A 3 0.414 0.441 -8.429 1.00 20.42 C ATOM 31 OD1 ASP A 3 0.102 0.755 -9.597 1.00 4.22 O ATOM 32 OD2 ASP A 3 0.622 -0.737 -8.069 1.00 12.21 O ATOM 0 H ASP A 3 1.400 2.350 -4.483 1.00 62.22 H new ATOM 0 HA ASP A 3 0.271 0.124 -5.808 1.00 5.51 H new ATOM 0 HB2 ASP A 3 -0.383 2.107 -7.349 1.00 12.11 H new ATOM 0 HB3 ASP A 3 1.326 2.238 -7.711 1.00 12.11 H new ATOM 37 N PRO A 4 2.742 -0.056 -4.840 1.00 43.03 N ATOM 38 CA PRO A 4 4.119 -0.515 -4.635 1.00 63.01 C ATOM 39 C PRO A 4 4.489 -1.670 -5.560 1.00 3.40 C ATOM 40 O PRO A 4 3.620 -2.296 -6.167 1.00 10.54 O ATOM 41 CB PRO A 4 4.126 -0.976 -3.175 1.00 52.15 C ATOM 42 CG PRO A 4 2.709 -1.332 -2.884 1.00 72.35 C ATOM 43 CD PRO A 4 1.869 -0.392 -3.703 1.00 53.25 C ATOM 0 HA PRO A 4 4.846 0.268 -4.853 1.00 63.01 H new ATOM 0 HB2 PRO A 4 4.786 -1.831 -3.033 1.00 52.15 H new ATOM 0 HB3 PRO A 4 4.480 -0.186 -2.512 1.00 52.15 H new ATOM 0 HG2 PRO A 4 2.505 -2.369 -3.149 1.00 72.35 H new ATOM 0 HG3 PRO A 4 2.490 -1.226 -1.821 1.00 72.35 H new ATOM 0 HD2 PRO A 4 0.944 -0.864 -4.033 1.00 53.25 H new ATOM 0 HD3 PRO A 4 1.589 0.495 -3.135 1.00 53.25 H new ATOM 51 N VAL A 5 5.785 -1.947 -5.663 1.00 62.31 N ATOM 52 CA VAL A 5 6.270 -3.028 -6.513 1.00 62.10 C ATOM 53 C VAL A 5 6.621 -4.261 -5.688 1.00 31.03 C ATOM 54 O VAL A 5 7.625 -4.279 -4.976 1.00 24.30 O ATOM 55 CB VAL A 5 7.508 -2.595 -7.320 1.00 44.12 C ATOM 56 CG1 VAL A 5 7.112 -1.640 -8.435 1.00 54.44 C ATOM 57 CG2 VAL A 5 8.544 -1.959 -6.406 1.00 3.04 C ATOM 0 H VAL A 5 6.518 -1.438 -5.169 1.00 62.31 H new ATOM 0 HA VAL A 5 5.463 -3.274 -7.203 1.00 62.10 H new ATOM 0 HB VAL A 5 7.952 -3.481 -7.774 1.00 44.12 H new ATOM 0 HG11 VAL A 5 8.000 -1.345 -8.994 1.00 54.44 H new ATOM 0 HG12 VAL A 5 6.409 -2.135 -9.105 1.00 54.44 H new ATOM 0 HG13 VAL A 5 6.643 -0.755 -8.006 1.00 54.44 H new ATOM 0 HG21 VAL A 5 9.412 -1.659 -6.993 1.00 3.04 H new ATOM 0 HG22 VAL A 5 8.113 -1.083 -5.922 1.00 3.04 H new ATOM 0 HG23 VAL A 5 8.850 -2.679 -5.647 1.00 3.04 H new ATOM 67 N TYR A 6 5.787 -5.290 -5.788 1.00 60.02 N ATOM 68 CA TYR A 6 6.008 -6.528 -5.049 1.00 54.44 C ATOM 69 C TYR A 6 5.894 -7.739 -5.970 1.00 24.12 C ATOM 70 O TYR A 6 5.370 -7.645 -7.080 1.00 14.51 O ATOM 71 CB TYR A 6 5.002 -6.648 -3.903 1.00 71.13 C ATOM 72 CG TYR A 6 5.460 -5.985 -2.624 1.00 33.12 C ATOM 73 CD1 TYR A 6 6.034 -6.729 -1.600 1.00 43.22 C ATOM 74 CD2 TYR A 6 5.317 -4.616 -2.438 1.00 12.22 C ATOM 75 CE1 TYR A 6 6.453 -6.128 -0.429 1.00 45.41 C ATOM 76 CE2 TYR A 6 5.734 -4.006 -1.271 1.00 4.02 C ATOM 77 CZ TYR A 6 6.302 -4.766 -0.269 1.00 72.04 C ATOM 78 OH TYR A 6 6.718 -4.163 0.895 1.00 12.43 O ATOM 0 H TYR A 6 4.952 -5.292 -6.373 1.00 60.02 H new ATOM 0 HA TYR A 6 7.017 -6.501 -4.637 1.00 54.44 H new ATOM 0 HB2 TYR A 6 4.056 -6.205 -4.213 1.00 71.13 H new ATOM 0 HB3 TYR A 6 4.811 -7.703 -3.707 1.00 71.13 H new ATOM 0 HD1 TYR A 6 6.155 -7.795 -1.722 1.00 43.22 H new ATOM 0 HD2 TYR A 6 4.872 -4.018 -3.220 1.00 12.22 H new ATOM 0 HE1 TYR A 6 6.896 -6.721 0.357 1.00 45.41 H new ATOM 0 HE2 TYR A 6 5.616 -2.940 -1.143 1.00 4.02 H new ATOM 0 HH TYR A 6 6.276 -4.588 1.660 1.00 12.43 H new ATOM 88 N THR A 7 6.391 -8.880 -5.500 1.00 15.51 N ATOM 89 CA THR A 7 6.347 -10.111 -6.279 1.00 14.53 C ATOM 90 C THR A 7 4.935 -10.393 -6.781 1.00 24.30 C ATOM 91 O THR A 7 4.750 -10.925 -7.876 1.00 50.01 O ATOM 92 CB THR A 7 6.837 -11.315 -5.453 1.00 74.34 C ATOM 93 OG1 THR A 7 5.930 -11.572 -4.375 1.00 53.04 O ATOM 94 CG2 THR A 7 8.231 -11.061 -4.900 1.00 72.34 C ATOM 0 H THR A 7 6.828 -8.976 -4.584 1.00 15.51 H new ATOM 0 HA THR A 7 7.011 -9.971 -7.132 1.00 14.53 H new ATOM 0 HB THR A 7 6.877 -12.185 -6.109 1.00 74.34 H new ATOM 0 HG1 THR A 7 6.248 -12.340 -3.856 1.00 53.04 H new ATOM 0 HG21 THR A 7 8.556 -11.925 -4.320 1.00 72.34 H new ATOM 0 HG22 THR A 7 8.925 -10.896 -5.724 1.00 72.34 H new ATOM 0 HG23 THR A 7 8.213 -10.180 -4.259 1.00 72.34 H new ATOM 102 N CYS A 8 3.942 -10.034 -5.974 1.00 63.24 N ATOM 103 CA CYS A 8 2.547 -10.249 -6.337 1.00 14.13 C ATOM 104 C CYS A 8 2.196 -9.499 -7.619 1.00 31.13 C ATOM 105 O CYS A 8 3.072 -8.959 -8.293 1.00 44.35 O ATOM 106 CB CYS A 8 1.628 -9.796 -5.200 1.00 75.24 C ATOM 107 SG CYS A 8 2.056 -10.495 -3.574 1.00 23.51 S ATOM 0 H CYS A 8 4.078 -9.593 -5.064 1.00 63.24 H new ATOM 0 HA CYS A 8 2.402 -11.315 -6.510 1.00 14.13 H new ATOM 0 HB2 CYS A 8 1.657 -8.708 -5.135 1.00 75.24 H new ATOM 0 HB3 CYS A 8 0.602 -10.073 -5.444 1.00 75.24 H new ATOM 112 N ARG A 9 0.909 -9.471 -7.948 1.00 15.13 N ATOM 113 CA ARG A 9 0.442 -8.789 -9.149 1.00 13.44 C ATOM 114 C ARG A 9 -0.367 -7.546 -8.788 1.00 75.22 C ATOM 115 O ARG A 9 -0.856 -7.397 -7.668 1.00 11.20 O ATOM 116 CB ARG A 9 -0.407 -9.734 -10.000 1.00 55.14 C ATOM 117 CG ARG A 9 0.401 -10.543 -11.002 1.00 34.13 C ATOM 118 CD ARG A 9 -0.363 -11.772 -11.471 1.00 11.42 C ATOM 119 NE ARG A 9 0.533 -12.842 -11.901 1.00 12.22 N ATOM 120 CZ ARG A 9 1.180 -13.641 -11.060 1.00 34.11 C ATOM 121 NH1 ARG A 9 1.030 -13.492 -9.751 1.00 22.11 N ATOM 122 NH2 ARG A 9 1.978 -14.592 -11.528 1.00 35.41 N ATOM 0 H ARG A 9 0.171 -9.913 -7.400 1.00 15.13 H new ATOM 0 HA ARG A 9 1.315 -8.479 -9.724 1.00 13.44 H new ATOM 0 HB2 ARG A 9 -0.944 -10.418 -9.343 1.00 55.14 H new ATOM 0 HB3 ARG A 9 -1.157 -9.152 -10.536 1.00 55.14 H new ATOM 0 HG2 ARG A 9 0.649 -9.918 -11.860 1.00 34.13 H new ATOM 0 HG3 ARG A 9 1.343 -10.850 -10.548 1.00 34.13 H new ATOM 0 HD2 ARG A 9 -0.998 -12.134 -10.663 1.00 11.42 H new ATOM 0 HD3 ARG A 9 -1.021 -11.497 -12.295 1.00 11.42 H new ATOM 0 HE ARG A 9 0.669 -12.984 -12.902 1.00 12.22 H new ATOM 0 HH11 ARG A 9 0.417 -12.762 -9.388 1.00 22.11 H new ATOM 0 HH12 ARG A 9 1.528 -14.107 -9.107 1.00 22.11 H new ATOM 0 HH21 ARG A 9 2.095 -14.710 -12.534 1.00 35.41 H new ATOM 0 HH22 ARG A 9 2.474 -15.205 -10.881 1.00 35.41 H new ATOM 136 N PRO A 10 -0.513 -6.632 -9.759 1.00 61.20 N ATOM 137 CA PRO A 10 -1.262 -5.387 -9.568 1.00 0.30 C ATOM 138 C PRO A 10 -2.762 -5.627 -9.435 1.00 1.02 C ATOM 139 O PRO A 10 -3.227 -6.764 -9.504 1.00 41.22 O ATOM 140 CB PRO A 10 -0.959 -4.592 -10.840 1.00 43.44 C ATOM 141 CG PRO A 10 -0.629 -5.624 -11.863 1.00 15.03 C ATOM 142 CD PRO A 10 0.042 -6.744 -11.118 1.00 64.52 C ATOM 0 HA PRO A 10 -0.974 -4.875 -8.650 1.00 0.30 H new ATOM 0 HB2 PRO A 10 -1.816 -3.992 -11.145 1.00 43.44 H new ATOM 0 HB3 PRO A 10 -0.127 -3.905 -10.688 1.00 43.44 H new ATOM 0 HG2 PRO A 10 -1.529 -5.975 -12.368 1.00 15.03 H new ATOM 0 HG3 PRO A 10 0.029 -5.216 -12.631 1.00 15.03 H new ATOM 0 HD2 PRO A 10 -0.181 -7.713 -11.564 1.00 64.52 H new ATOM 0 HD3 PRO A 10 1.126 -6.634 -11.119 1.00 64.52 H new ATOM 150 N GLY A 11 -3.515 -4.548 -9.243 1.00 40.02 N ATOM 151 CA GLY A 11 -4.955 -4.664 -9.104 1.00 2.53 C ATOM 152 C GLY A 11 -5.381 -4.909 -7.670 1.00 4.43 C ATOM 153 O GLY A 11 -6.313 -4.275 -7.176 1.00 41.22 O ATOM 0 H GLY A 11 -3.154 -3.596 -9.181 1.00 40.02 H new ATOM 0 HA2 GLY A 11 -5.427 -3.752 -9.469 1.00 2.53 H new ATOM 0 HA3 GLY A 11 -5.313 -5.481 -9.731 1.00 2.53 H new ATOM 157 N GLN A 12 -4.697 -5.832 -7.001 1.00 12.53 N ATOM 158 CA GLN A 12 -5.012 -6.160 -5.615 1.00 53.04 C ATOM 159 C GLN A 12 -4.765 -4.963 -4.703 1.00 35.44 C ATOM 160 O GLN A 12 -3.925 -4.111 -4.991 1.00 65.20 O ATOM 161 CB GLN A 12 -4.176 -7.353 -5.149 1.00 73.12 C ATOM 162 CG GLN A 12 -4.701 -8.005 -3.880 1.00 3.42 C ATOM 163 CD GLN A 12 -4.243 -9.442 -3.729 1.00 50.05 C ATOM 164 OE1 GLN A 12 -3.698 -9.827 -2.695 1.00 3.02 O ATOM 165 NE2 GLN A 12 -4.463 -10.245 -4.764 1.00 12.10 N ATOM 0 H GLN A 12 -3.922 -6.365 -7.396 1.00 12.53 H new ATOM 0 HA GLN A 12 -6.069 -6.423 -5.561 1.00 53.04 H new ATOM 0 HB2 GLN A 12 -4.146 -8.098 -5.944 1.00 73.12 H new ATOM 0 HB3 GLN A 12 -3.150 -7.024 -4.981 1.00 73.12 H new ATOM 0 HG2 GLN A 12 -4.369 -7.429 -3.016 1.00 3.42 H new ATOM 0 HG3 GLN A 12 -5.791 -7.974 -3.884 1.00 3.42 H new ATOM 0 HE21 GLN A 12 -4.918 -9.884 -5.602 1.00 12.10 H new ATOM 0 HE22 GLN A 12 -4.177 -11.223 -4.721 1.00 12.10 H new ATOM 174 N THR A 13 -5.504 -4.905 -3.599 1.00 15.21 N ATOM 175 CA THR A 13 -5.367 -3.812 -2.644 1.00 72.14 C ATOM 176 C THR A 13 -4.184 -4.042 -1.711 1.00 61.44 C ATOM 177 O THR A 13 -3.886 -5.178 -1.338 1.00 41.55 O ATOM 178 CB THR A 13 -6.645 -3.639 -1.801 1.00 42.34 C ATOM 179 OG1 THR A 13 -6.453 -2.607 -0.827 1.00 64.21 O ATOM 180 CG2 THR A 13 -7.014 -4.939 -1.104 1.00 63.52 C ATOM 0 H THR A 13 -6.204 -5.602 -3.344 1.00 15.21 H new ATOM 0 HA THR A 13 -5.198 -2.905 -3.224 1.00 72.14 H new ATOM 0 HB THR A 13 -7.460 -3.360 -2.469 1.00 42.34 H new ATOM 0 HG1 THR A 13 -7.270 -2.502 -0.296 1.00 64.21 H new ATOM 0 HG21 THR A 13 -7.919 -4.792 -0.515 1.00 63.52 H new ATOM 0 HG22 THR A 13 -7.188 -5.715 -1.850 1.00 63.52 H new ATOM 0 HG23 THR A 13 -6.199 -5.244 -0.447 1.00 63.52 H new ATOM 188 N CYS A 14 -3.512 -2.959 -1.337 1.00 13.23 N ATOM 189 CA CYS A 14 -2.361 -3.042 -0.446 1.00 62.14 C ATOM 190 C CYS A 14 -2.806 -3.190 1.006 1.00 65.12 C ATOM 191 O CYS A 14 -3.773 -2.562 1.438 1.00 44.03 O ATOM 192 CB CYS A 14 -1.482 -1.799 -0.598 1.00 23.01 C ATOM 193 SG CYS A 14 -0.144 -1.680 0.633 1.00 40.11 S ATOM 0 H CYS A 14 -3.745 -2.012 -1.637 1.00 13.23 H new ATOM 0 HA CYS A 14 -1.783 -3.924 -0.721 1.00 62.14 H new ATOM 0 HB2 CYS A 14 -1.044 -1.796 -1.596 1.00 23.01 H new ATOM 0 HB3 CYS A 14 -2.110 -0.911 -0.523 1.00 23.01 H new ATOM 198 N CYS A 15 -2.093 -4.025 1.755 1.00 42.22 N ATOM 199 CA CYS A 15 -2.412 -4.257 3.158 1.00 15.32 C ATOM 200 C CYS A 15 -1.198 -3.993 4.044 1.00 41.25 C ATOM 201 O CYS A 15 -0.081 -4.396 3.719 1.00 42.54 O ATOM 202 CB CYS A 15 -2.903 -5.692 3.361 1.00 40.42 C ATOM 203 SG CYS A 15 -1.799 -6.961 2.660 1.00 14.54 S ATOM 0 H CYS A 15 -1.290 -4.552 1.413 1.00 42.22 H new ATOM 0 HA CYS A 15 -3.205 -3.565 3.443 1.00 15.32 H new ATOM 0 HB2 CYS A 15 -3.020 -5.877 4.429 1.00 40.42 H new ATOM 0 HB3 CYS A 15 -3.890 -5.794 2.910 1.00 40.42 H new ATOM 208 N ARG A 16 -1.425 -3.314 5.163 1.00 33.24 N ATOM 209 CA ARG A 16 -0.350 -2.996 6.095 1.00 12.33 C ATOM 210 C ARG A 16 -0.454 -3.848 7.357 1.00 62.13 C ATOM 211 O ARG A 16 -0.150 -3.387 8.456 1.00 33.32 O ATOM 212 CB ARG A 16 -0.390 -1.512 6.465 1.00 50.20 C ATOM 213 CG ARG A 16 0.183 -0.601 5.391 1.00 33.13 C ATOM 214 CD ARG A 16 -0.351 0.817 5.521 1.00 41.01 C ATOM 215 NE ARG A 16 0.695 1.763 5.899 1.00 45.10 N ATOM 216 CZ ARG A 16 1.118 1.932 7.147 1.00 61.50 C ATOM 217 NH1 ARG A 16 0.587 1.221 8.132 1.00 74.30 N ATOM 218 NH2 ARG A 16 2.075 2.812 7.412 1.00 53.13 N ATOM 0 H ARG A 16 -2.344 -2.973 5.447 1.00 33.24 H new ATOM 0 HA ARG A 16 0.598 -3.217 5.605 1.00 12.33 H new ATOM 0 HB2 ARG A 16 -1.422 -1.223 6.662 1.00 50.20 H new ATOM 0 HB3 ARG A 16 0.165 -1.362 7.391 1.00 50.20 H new ATOM 0 HG2 ARG A 16 1.270 -0.590 5.464 1.00 33.13 H new ATOM 0 HG3 ARG A 16 -0.066 -0.996 4.406 1.00 33.13 H new ATOM 0 HD2 ARG A 16 -0.794 1.126 4.574 1.00 41.01 H new ATOM 0 HD3 ARG A 16 -1.146 0.838 6.267 1.00 41.01 H new ATOM 0 HE ARG A 16 1.125 2.325 5.164 1.00 45.10 H new ATOM 0 HH11 ARG A 16 -0.148 0.542 7.932 1.00 74.30 H new ATOM 0 HH12 ARG A 16 0.913 1.353 9.089 1.00 74.30 H new ATOM 0 HH21 ARG A 16 2.487 3.360 6.657 1.00 53.13 H new ATOM 0 HH22 ARG A 16 2.398 2.940 8.371 1.00 53.13 H new ATOM 232 N GLY A 17 -0.885 -5.095 7.189 1.00 54.41 N ATOM 233 CA GLY A 17 -1.022 -5.991 8.322 1.00 60.12 C ATOM 234 C GLY A 17 0.315 -6.362 8.932 1.00 60.41 C ATOM 235 O GLY A 17 0.594 -6.028 10.084 1.00 24.52 O ATOM 0 H GLY A 17 -1.141 -5.500 6.289 1.00 54.41 H new ATOM 0 HA2 GLY A 17 -1.646 -5.519 9.081 1.00 60.12 H new ATOM 0 HA3 GLY A 17 -1.537 -6.898 8.004 1.00 60.12 H new ATOM 239 N LEU A 18 1.144 -7.056 8.160 1.00 74.35 N ATOM 240 CA LEU A 18 2.459 -7.475 8.631 1.00 30.31 C ATOM 241 C LEU A 18 3.413 -6.288 8.709 1.00 1.23 C ATOM 242 O LEU A 18 3.144 -5.224 8.150 1.00 64.10 O ATOM 243 CB LEU A 18 3.036 -8.548 7.706 1.00 43.00 C ATOM 244 CG LEU A 18 2.571 -9.981 7.967 1.00 11.12 C ATOM 245 CD1 LEU A 18 2.940 -10.413 9.378 1.00 72.21 C ATOM 246 CD2 LEU A 18 1.070 -10.103 7.745 1.00 24.22 C ATOM 0 H LEU A 18 0.928 -7.340 7.204 1.00 74.35 H new ATOM 0 HA LEU A 18 2.344 -7.891 9.632 1.00 30.31 H new ATOM 0 HB2 LEU A 18 2.784 -8.287 6.678 1.00 43.00 H new ATOM 0 HB3 LEU A 18 4.123 -8.520 7.784 1.00 43.00 H new ATOM 0 HG LEU A 18 3.077 -10.641 7.263 1.00 11.12 H new ATOM 0 HD11 LEU A 18 2.601 -11.435 9.546 1.00 72.21 H new ATOM 0 HD12 LEU A 18 4.022 -10.364 9.502 1.00 72.21 H new ATOM 0 HD13 LEU A 18 2.462 -9.749 10.098 1.00 72.21 H new ATOM 0 HD21 LEU A 18 0.756 -11.129 7.935 1.00 24.22 H new ATOM 0 HD22 LEU A 18 0.546 -9.431 8.425 1.00 24.22 H new ATOM 0 HD23 LEU A 18 0.832 -9.836 6.716 1.00 24.22 H new ATOM 258 N HIS A 19 4.530 -6.477 9.405 1.00 32.31 N ATOM 259 CA HIS A 19 5.526 -5.422 9.554 1.00 21.40 C ATOM 260 C HIS A 19 5.878 -4.812 8.201 1.00 73.24 C ATOM 261 O HIS A 19 6.146 -3.616 8.099 1.00 54.24 O ATOM 262 CB HIS A 19 6.787 -5.973 10.221 1.00 13.13 C ATOM 263 CG HIS A 19 6.543 -6.543 11.585 1.00 54.23 C ATOM 264 ND1 HIS A 19 6.423 -5.763 12.716 1.00 74.42 N ATOM 265 CD2 HIS A 19 6.394 -7.824 11.995 1.00 23.11 C ATOM 266 CE1 HIS A 19 6.213 -6.541 13.763 1.00 13.42 C ATOM 267 NE2 HIS A 19 6.191 -7.796 13.353 1.00 54.12 N ATOM 0 H HIS A 19 4.768 -7.351 9.874 1.00 32.31 H new ATOM 0 HA HIS A 19 5.101 -4.642 10.185 1.00 21.40 H new ATOM 0 HB2 HIS A 19 7.216 -6.747 9.584 1.00 13.13 H new ATOM 0 HB3 HIS A 19 7.526 -5.176 10.296 1.00 13.13 H new ATOM 0 HD2 HIS A 19 6.428 -8.704 11.371 1.00 23.11 H new ATOM 0 HE1 HIS A 19 6.082 -6.207 14.782 1.00 13.42 H new ATOM 0 HE2 HIS A 19 6.047 -8.612 13.948 1.00 54.12 H new ATOM 275 N GLY A 20 5.875 -5.644 7.163 1.00 4.11 N ATOM 276 CA GLY A 20 6.196 -5.168 5.830 1.00 25.12 C ATOM 277 C GLY A 20 4.994 -5.173 4.907 1.00 31.14 C ATOM 278 O GLY A 20 4.176 -6.093 4.947 1.00 42.31 O ATOM 0 H GLY A 20 5.656 -6.638 7.222 1.00 4.11 H new ATOM 0 HA2 GLY A 20 6.596 -4.156 5.895 1.00 25.12 H new ATOM 0 HA3 GLY A 20 6.980 -5.793 5.403 1.00 25.12 H new ATOM 282 N TYR A 21 4.884 -4.143 4.076 1.00 63.23 N ATOM 283 CA TYR A 21 3.770 -4.030 3.142 1.00 63.32 C ATOM 284 C TYR A 21 3.611 -5.310 2.327 1.00 73.11 C ATOM 285 O TYR A 21 4.583 -5.849 1.800 1.00 73.42 O ATOM 286 CB TYR A 21 3.981 -2.839 2.205 1.00 22.24 C ATOM 287 CG TYR A 21 4.245 -1.539 2.930 1.00 2.30 C ATOM 288 CD1 TYR A 21 3.219 -0.859 3.575 1.00 72.51 C ATOM 289 CD2 TYR A 21 5.520 -0.989 2.969 1.00 4.41 C ATOM 290 CE1 TYR A 21 3.455 0.329 4.238 1.00 51.53 C ATOM 291 CE2 TYR A 21 5.766 0.199 3.631 1.00 61.04 C ATOM 292 CZ TYR A 21 4.730 0.854 4.263 1.00 2.31 C ATOM 293 OH TYR A 21 4.971 2.038 4.922 1.00 54.30 O ATOM 0 H TYR A 21 5.553 -3.374 4.030 1.00 63.23 H new ATOM 0 HA TYR A 21 2.859 -3.872 3.720 1.00 63.32 H new ATOM 0 HB2 TYR A 21 4.820 -3.053 1.542 1.00 22.24 H new ATOM 0 HB3 TYR A 21 3.099 -2.722 1.575 1.00 22.24 H new ATOM 0 HD1 TYR A 21 2.219 -1.267 3.557 1.00 72.51 H new ATOM 0 HD2 TYR A 21 6.333 -1.499 2.473 1.00 4.41 H new ATOM 0 HE1 TYR A 21 2.646 0.844 4.734 1.00 51.53 H new ATOM 0 HE2 TYR A 21 6.764 0.612 3.653 1.00 61.04 H new ATOM 0 HH TYR A 21 5.921 2.268 4.845 1.00 54.30 H new ATOM 303 N GLY A 22 2.375 -5.791 2.228 1.00 51.21 N ATOM 304 CA GLY A 22 2.108 -7.003 1.476 1.00 45.13 C ATOM 305 C GLY A 22 0.899 -6.870 0.571 1.00 25.01 C ATOM 306 O GLY A 22 0.213 -5.848 0.586 1.00 51.11 O ATOM 0 H GLY A 22 1.554 -5.363 2.655 1.00 51.21 H new ATOM 0 HA2 GLY A 22 2.982 -7.254 0.875 1.00 45.13 H new ATOM 0 HA3 GLY A 22 1.950 -7.829 2.169 1.00 45.13 H new ATOM 310 N CYS A 23 0.638 -7.905 -0.221 1.00 3.24 N ATOM 311 CA CYS A 23 -0.495 -7.899 -1.138 1.00 64.42 C ATOM 312 C CYS A 23 -1.682 -8.650 -0.541 1.00 64.14 C ATOM 313 O CYS A 23 -1.544 -9.781 -0.073 1.00 43.35 O ATOM 314 CB CYS A 23 -0.098 -8.530 -2.475 1.00 12.33 C ATOM 315 SG CYS A 23 0.510 -10.241 -2.338 1.00 65.31 S ATOM 0 H CYS A 23 1.196 -8.758 -0.246 1.00 3.24 H new ATOM 0 HA CYS A 23 -0.790 -6.863 -1.305 1.00 64.42 H new ATOM 0 HB2 CYS A 23 -0.960 -8.514 -3.142 1.00 12.33 H new ATOM 0 HB3 CYS A 23 0.675 -7.917 -2.939 1.00 12.33 H new ATOM 320 N CYS A 24 -2.848 -8.013 -0.562 1.00 22.53 N ATOM 321 CA CYS A 24 -4.060 -8.619 -0.023 1.00 64.22 C ATOM 322 C CYS A 24 -5.281 -8.215 -0.844 1.00 63.45 C ATOM 323 O CYS A 24 -6.349 -8.814 -0.721 1.00 14.15 O ATOM 324 CB CYS A 24 -4.255 -8.208 1.437 1.00 1.44 C ATOM 325 SG CYS A 24 -2.878 -8.679 2.533 1.00 32.22 S ATOM 0 H CYS A 24 -2.979 -7.077 -0.946 1.00 22.53 H new ATOM 0 HA CYS A 24 -3.950 -9.702 -0.077 1.00 64.22 H new ATOM 0 HB2 CYS A 24 -4.389 -7.127 1.484 1.00 1.44 H new ATOM 0 HB3 CYS A 24 -5.174 -8.660 1.811 1.00 1.44 H new