USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 171 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 Set 1.1: A 1 PHE N :NH3+ -142:sc= 0.881 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -84:sc= 0.41 USER MOD Set 1.3: A 10 CYS SG : rot 87:sc= -0.997 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -3.68 K(o=-13,f=-18) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.06 K(o=-13,f=-18) USER MOD Set 1.6: A 23 CYS SG : rot 77:sc= -8.19! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00343 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.623 2.106 3.769 1.00 0.00 N ATOM 2 CA PHE A 1 -2.988 0.823 4.424 1.00 0.00 C ATOM 3 C PHE A 1 -3.277 -0.261 3.389 1.00 0.00 C ATOM 4 O PHE A 1 -4.124 -0.088 2.513 1.00 0.00 O ATOM 5 CB PHE A 1 -4.220 1.057 5.300 1.00 0.00 C ATOM 6 CG PHE A 1 -4.196 0.284 6.588 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.275 0.591 7.578 1.00 0.00 C ATOM 8 CD2 PHE A 1 -5.093 -0.749 6.809 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.250 -0.119 8.763 1.00 0.00 C ATOM 10 CE2 PHE A 1 -5.073 -1.460 7.993 1.00 0.00 C ATOM 11 CZ PHE A 1 -4.150 -1.146 8.972 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.873 2.574 4.316 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.282 1.919 2.804 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.458 2.724 3.727 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.152 0.481 5.034 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.299 2.121 5.525 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -5.113 0.783 4.738 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.570 1.394 7.421 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -5.816 -1.001 6.047 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.527 0.129 9.526 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -5.779 -2.261 8.154 1.00 0.00 H new ATOM 0 HZ PHE A 1 -4.132 -1.702 9.898 1.00 0.00 H new ATOM 23 N VAL A 2 -2.566 -1.380 3.499 1.00 0.00 N ATOM 24 CA VAL A 2 -2.745 -2.492 2.574 1.00 0.00 C ATOM 25 C VAL A 2 -4.183 -3.002 2.599 1.00 0.00 C ATOM 26 O VAL A 2 -4.693 -3.499 1.595 1.00 0.00 O ATOM 27 CB VAL A 2 -1.789 -3.656 2.904 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.066 -4.201 4.297 1.00 0.00 C ATOM 29 CG2 VAL A 2 -1.902 -4.756 1.860 1.00 0.00 C ATOM 0 H VAL A 2 -1.862 -1.539 4.219 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.515 -2.116 1.577 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.768 -3.275 2.886 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.381 -5.021 4.510 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.924 -3.409 5.032 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.093 -4.563 4.348 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.219 -5.568 2.111 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.924 -5.135 1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.644 -4.355 0.880 1.00 0.00 H new ATOM 39 N SER A 3 -4.831 -2.875 3.752 1.00 0.00 N ATOM 40 CA SER A 3 -6.210 -3.322 3.907 1.00 0.00 C ATOM 41 C SER A 3 -7.177 -2.359 3.226 1.00 0.00 C ATOM 42 O SER A 3 -8.250 -2.759 2.774 1.00 0.00 O ATOM 43 CB SER A 3 -6.561 -3.451 5.391 1.00 0.00 C ATOM 44 OG SER A 3 -7.439 -4.541 5.614 1.00 0.00 O ATOM 0 H SER A 3 -4.423 -2.466 4.593 1.00 0.00 H new ATOM 0 HA SER A 3 -6.304 -4.298 3.431 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.650 -3.589 5.973 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.025 -2.529 5.740 1.00 0.00 H new ATOM 0 HG SER A 3 -7.647 -4.603 6.570 1.00 0.00 H new ATOM 50 N THR A 4 -6.791 -1.089 3.157 1.00 0.00 N ATOM 51 CA THR A 4 -7.628 -0.070 2.531 1.00 0.00 C ATOM 52 C THR A 4 -7.115 0.291 1.138 1.00 0.00 C ATOM 53 O THR A 4 -7.489 1.324 0.581 1.00 0.00 O ATOM 54 CB THR A 4 -7.681 1.183 3.407 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.662 0.836 4.780 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.910 2.031 3.164 1.00 0.00 C ATOM 0 H THR A 4 -5.906 -0.741 3.526 1.00 0.00 H new ATOM 0 HA THR A 4 -8.633 -0.480 2.428 1.00 0.00 H new ATOM 0 HB THR A 4 -6.800 1.764 3.135 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.695 1.651 5.324 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.885 2.903 3.817 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.927 2.357 2.124 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.804 1.445 3.376 1.00 0.00 H new ATOM 64 N CYS A 5 -6.263 -0.562 0.577 1.00 0.00 N ATOM 65 CA CYS A 5 -5.710 -0.322 -0.752 1.00 0.00 C ATOM 66 C CYS A 5 -6.807 -0.366 -1.810 1.00 0.00 C ATOM 67 O CYS A 5 -7.605 -1.302 -1.854 1.00 0.00 O ATOM 68 CB CYS A 5 -4.631 -1.358 -1.074 1.00 0.00 C ATOM 69 SG CYS A 5 -3.764 -1.063 -2.649 1.00 0.00 S ATOM 0 H CYS A 5 -5.941 -1.423 1.020 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.261 0.671 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.900 -1.369 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.089 -2.347 -1.103 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.455 -1.571 -3.626 1.00 0.00 H new ATOM 74 N TYR A 6 -6.846 0.656 -2.660 1.00 0.00 N ATOM 75 CA TYR A 6 -7.848 0.734 -3.715 1.00 0.00 C ATOM 76 C TYR A 6 -7.385 -0.002 -4.969 1.00 0.00 C ATOM 77 O TYR A 6 -8.162 -0.718 -5.601 1.00 0.00 O ATOM 78 CB TYR A 6 -8.153 2.195 -4.052 1.00 0.00 C ATOM 79 CG TYR A 6 -6.943 2.977 -4.515 1.00 0.00 C ATOM 80 CD1 TYR A 6 -6.139 3.650 -3.604 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.610 3.044 -5.861 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.033 4.366 -4.024 1.00 0.00 C ATOM 83 CE2 TYR A 6 -5.506 3.758 -6.288 1.00 0.00 C ATOM 84 CZ TYR A 6 -4.721 4.416 -5.365 1.00 0.00 C ATOM 85 OH TYR A 6 -3.622 5.129 -5.786 1.00 0.00 O ATOM 0 H TYR A 6 -6.195 1.441 -2.638 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.756 0.254 -3.350 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -8.916 2.228 -4.830 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -8.574 2.681 -3.172 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.381 3.614 -2.552 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.223 2.530 -6.586 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.417 4.884 -3.304 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.260 3.800 -7.339 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.542 5.062 -6.760 1.00 0.00 H new ATOM 95 N LEU A 7 -6.118 0.178 -5.323 1.00 0.00 N ATOM 96 CA LEU A 7 -5.554 -0.470 -6.502 1.00 0.00 C ATOM 97 C LEU A 7 -5.269 -1.946 -6.230 1.00 0.00 C ATOM 98 O LEU A 7 -4.899 -2.318 -5.116 1.00 0.00 O ATOM 99 CB LEU A 7 -4.271 0.238 -6.937 1.00 0.00 C ATOM 100 CG LEU A 7 -3.136 0.211 -5.910 1.00 0.00 C ATOM 101 CD1 LEU A 7 -1.793 0.028 -6.602 1.00 0.00 C ATOM 102 CD2 LEU A 7 -3.140 1.484 -5.075 1.00 0.00 C ATOM 0 H LEU A 7 -5.461 0.767 -4.811 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.287 -0.403 -7.306 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.916 -0.220 -7.860 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.508 1.277 -7.167 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.296 -0.636 -5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.999 0.011 -5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.793 -0.912 -7.153 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.624 0.854 -7.293 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.326 1.447 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.006 2.347 -5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.091 1.571 -4.549 1.00 0.00 H new ATOM 114 N PRO A 8 -5.439 -2.808 -7.247 1.00 0.00 N ATOM 115 CA PRO A 8 -5.197 -4.247 -7.110 1.00 0.00 C ATOM 116 C PRO A 8 -3.710 -4.582 -7.035 1.00 0.00 C ATOM 117 O PRO A 8 -2.872 -3.695 -6.874 1.00 0.00 O ATOM 118 CB PRO A 8 -5.812 -4.829 -8.383 1.00 0.00 C ATOM 119 CG PRO A 8 -5.716 -3.729 -9.383 1.00 0.00 C ATOM 120 CD PRO A 8 -5.878 -2.448 -8.610 1.00 0.00 C ATOM 0 HA PRO A 8 -5.624 -4.647 -6.190 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.271 -5.715 -8.715 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.847 -5.129 -8.222 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.756 -3.754 -9.899 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.490 -3.826 -10.144 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.269 -1.647 -9.029 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.911 -2.101 -8.620 1.00 0.00 H new ATOM 128 N LYS A 9 -3.391 -5.867 -7.153 1.00 0.00 N ATOM 129 CA LYS A 9 -2.007 -6.319 -7.099 1.00 0.00 C ATOM 130 C LYS A 9 -1.362 -5.940 -5.770 1.00 0.00 C ATOM 131 O LYS A 9 -0.188 -5.573 -5.720 1.00 0.00 O ATOM 132 CB LYS A 9 -1.207 -5.719 -8.257 1.00 0.00 C ATOM 133 CG LYS A 9 -0.134 -6.648 -8.800 1.00 0.00 C ATOM 134 CD LYS A 9 0.036 -6.485 -10.302 1.00 0.00 C ATOM 135 CE LYS A 9 0.285 -7.821 -10.982 1.00 0.00 C ATOM 136 NZ LYS A 9 -0.976 -8.587 -11.181 1.00 0.00 N ATOM 0 H LYS A 9 -4.073 -6.613 -7.287 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.002 -7.405 -7.188 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.892 -5.457 -9.064 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.739 -4.793 -7.923 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.813 -6.443 -8.301 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.397 -7.681 -8.572 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.857 -6.022 -10.722 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.869 -5.812 -10.504 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.764 -7.653 -11.947 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.977 -8.411 -10.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.763 -9.492 -11.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.421 -8.769 -10.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.627 -8.036 -11.776 1.00 0.00 H new ATOM 150 N CYS A 10 -2.137 -6.032 -4.694 1.00 0.00 N ATOM 151 CA CYS A 10 -1.642 -5.699 -3.364 1.00 0.00 C ATOM 152 C CYS A 10 -2.166 -6.686 -2.325 1.00 0.00 C ATOM 153 O CYS A 10 -3.089 -7.455 -2.595 1.00 0.00 O ATOM 154 CB CYS A 10 -2.051 -4.273 -2.988 1.00 0.00 C ATOM 155 SG CYS A 10 -0.645 -3.152 -2.689 1.00 0.00 S ATOM 0 H CYS A 10 -3.111 -6.335 -4.718 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.554 -5.764 -3.380 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.668 -3.861 -3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.671 -4.308 -2.092 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.261 -2.627 -3.815 1.00 0.00 H new ATOM 160 N ALA A 11 -1.572 -6.658 -1.137 1.00 0.00 N ATOM 161 CA ALA A 11 -1.979 -7.549 -0.057 1.00 0.00 C ATOM 162 C ALA A 11 -1.803 -9.010 -0.456 1.00 0.00 C ATOM 163 O ALA A 11 -2.746 -9.659 -0.910 1.00 0.00 O ATOM 164 CB ALA A 11 -3.426 -7.278 0.333 1.00 0.00 C ATOM 0 H ALA A 11 -0.807 -6.028 -0.898 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.339 -7.354 0.803 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.717 -7.950 1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.526 -6.245 0.667 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.072 -7.445 -0.529 1.00 0.00 H new ATOM 170 N ALA A 12 -0.588 -9.522 -0.284 1.00 0.00 N ATOM 171 CA ALA A 12 -0.287 -10.907 -0.625 1.00 0.00 C ATOM 172 C ALA A 12 -0.043 -11.741 0.628 1.00 0.00 C ATOM 173 O ALA A 12 -0.330 -12.938 0.655 1.00 0.00 O ATOM 174 CB ALA A 12 0.921 -10.972 -1.548 1.00 0.00 C ATOM 0 H ALA A 12 0.203 -8.998 0.089 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.150 -11.323 -1.144 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.135 -12.012 -1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.710 -10.418 -2.463 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.785 -10.533 -1.049 1.00 0.00 H new ATOM 180 N ALA A 13 0.489 -11.101 1.664 1.00 0.00 N ATOM 181 CA ALA A 13 0.772 -11.785 2.920 1.00 0.00 C ATOM 182 C ALA A 13 0.380 -10.923 4.116 1.00 0.00 C ATOM 183 O ALA A 13 0.989 -11.008 5.182 1.00 0.00 O ATOM 184 CB ALA A 13 2.245 -12.158 2.998 1.00 0.00 C ATOM 0 H ALA A 13 0.733 -10.111 1.658 1.00 0.00 H new ATOM 0 HA ALA A 13 0.175 -12.696 2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.442 -12.668 3.941 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.497 -12.819 2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.853 -11.255 2.940 1.00 0.00 H new ATOM 190 N ALA A 14 -0.641 -10.093 3.930 1.00 0.00 N ATOM 191 CA ALA A 14 -1.115 -9.215 4.994 1.00 0.00 C ATOM 192 C ALA A 14 -0.008 -8.280 5.469 1.00 0.00 C ATOM 193 O ALA A 14 0.031 -7.890 6.636 1.00 0.00 O ATOM 194 CB ALA A 14 -1.650 -10.037 6.157 1.00 0.00 C ATOM 0 H ALA A 14 -1.156 -10.010 3.053 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.923 -8.603 4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.000 -9.369 6.944 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.477 -10.658 5.813 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.856 -10.674 6.548 1.00 0.00 H new ATOM 200 N ASN A 15 0.891 -7.924 4.558 1.00 0.00 N ATOM 201 CA ASN A 15 2.000 -7.035 4.885 1.00 0.00 C ATOM 202 C ASN A 15 1.693 -5.603 4.456 1.00 0.00 C ATOM 203 O ASN A 15 1.300 -5.358 3.316 1.00 0.00 O ATOM 204 CB ASN A 15 3.284 -7.517 4.208 1.00 0.00 C ATOM 205 CG ASN A 15 4.518 -7.232 5.042 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.851 -6.078 5.305 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.205 -8.288 5.463 1.00 0.00 N ATOM 0 H ASN A 15 0.874 -8.237 3.587 1.00 0.00 H new ATOM 0 HA ASN A 15 2.139 -7.051 5.966 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.214 -8.589 4.022 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.384 -7.031 3.237 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.044 -8.158 6.028 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.893 -9.229 5.222 1.00 0.00 H new ATOM 214 N VAL A 16 1.875 -4.663 5.378 1.00 0.00 N ATOM 215 CA VAL A 16 1.617 -3.257 5.095 1.00 0.00 C ATOM 216 C VAL A 16 2.727 -2.657 4.236 1.00 0.00 C ATOM 217 O VAL A 16 2.465 -1.864 3.332 1.00 0.00 O ATOM 218 CB VAL A 16 1.481 -2.437 6.394 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.770 -2.491 7.200 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.096 -0.999 6.083 1.00 0.00 C ATOM 0 H VAL A 16 2.200 -4.850 6.327 1.00 0.00 H new ATOM 0 HA VAL A 16 0.675 -3.211 4.548 1.00 0.00 H new ATOM 0 HB VAL A 16 0.686 -2.878 6.996 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.653 -1.906 8.112 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.994 -3.526 7.458 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.587 -2.080 6.607 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.005 -0.437 7.013 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.864 -0.544 5.458 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.142 -0.984 5.555 1.00 0.00 H new ATOM 230 N ALA A 17 3.966 -3.044 4.523 1.00 0.00 N ATOM 231 CA ALA A 17 5.113 -2.545 3.774 1.00 0.00 C ATOM 232 C ALA A 17 4.985 -2.879 2.293 1.00 0.00 C ATOM 233 O ALA A 17 5.220 -2.031 1.434 1.00 0.00 O ATOM 234 CB ALA A 17 6.404 -3.121 4.339 1.00 0.00 C ATOM 0 H ALA A 17 4.201 -3.700 5.268 1.00 0.00 H new ATOM 0 HA ALA A 17 5.139 -1.460 3.875 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.252 -2.740 3.770 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.507 -2.828 5.384 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.379 -4.208 4.268 1.00 0.00 H new ATOM 240 N ALA A 18 4.603 -4.119 2.003 1.00 0.00 N ATOM 241 CA ALA A 18 4.436 -4.565 0.624 1.00 0.00 C ATOM 242 C ALA A 18 3.412 -3.706 -0.116 1.00 0.00 C ATOM 243 O ALA A 18 3.384 -3.682 -1.346 1.00 0.00 O ATOM 244 CB ALA A 18 4.023 -6.028 0.591 1.00 0.00 C ATOM 0 H ALA A 18 4.403 -4.832 2.704 1.00 0.00 H new ATOM 0 HA ALA A 18 5.394 -4.456 0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.902 -6.349 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.792 -6.634 1.071 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.079 -6.152 1.122 1.00 0.00 H new ATOM 250 N HIS A 19 2.570 -3.007 0.641 1.00 0.00 N ATOM 251 CA HIS A 19 1.546 -2.152 0.056 1.00 0.00 C ATOM 252 C HIS A 19 2.094 -0.750 -0.210 1.00 0.00 C ATOM 253 O HIS A 19 2.214 -0.327 -1.359 1.00 0.00 O ATOM 254 CB HIS A 19 0.326 -2.088 0.988 1.00 0.00 C ATOM 255 CG HIS A 19 -0.516 -0.856 0.828 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.135 -0.556 -0.360 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.806 0.110 1.734 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.785 0.575 -0.156 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.616 1.018 1.099 1.00 0.00 N ATOM 0 H HIS A 19 2.578 -3.017 1.661 1.00 0.00 H new ATOM 0 HA HIS A 19 1.240 -2.578 -0.899 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.297 -2.964 0.810 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.670 -2.146 2.021 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.100 -1.097 -1.224 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.465 0.156 2.758 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.378 1.080 -0.905 1.00 0.00 H new ATOM 267 N ILE A 20 2.417 -0.034 0.862 1.00 0.00 N ATOM 268 CA ILE A 20 2.942 1.323 0.750 1.00 0.00 C ATOM 269 C ILE A 20 4.243 1.368 -0.051 1.00 0.00 C ATOM 270 O ILE A 20 4.618 2.415 -0.577 1.00 0.00 O ATOM 271 CB ILE A 20 3.182 1.946 2.140 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.610 3.409 2.005 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.228 1.150 2.907 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.033 4.310 3.075 1.00 0.00 C ATOM 0 H ILE A 20 2.324 -0.371 1.820 1.00 0.00 H new ATOM 0 HA ILE A 20 2.186 1.903 0.220 1.00 0.00 H new ATOM 0 HB ILE A 20 2.247 1.913 2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.698 3.465 2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.305 3.779 1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.385 1.604 3.886 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.883 0.124 3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.166 1.152 2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.379 5.331 2.916 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.944 4.284 3.025 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.359 3.965 4.056 1.00 0.00 H new ATOM 286 N THR A 21 4.933 0.232 -0.139 1.00 0.00 N ATOM 287 CA THR A 21 6.193 0.159 -0.877 1.00 0.00 C ATOM 288 C THR A 21 6.061 0.795 -2.259 1.00 0.00 C ATOM 289 O THR A 21 6.898 1.601 -2.665 1.00 0.00 O ATOM 290 CB THR A 21 6.649 -1.294 -1.017 1.00 0.00 C ATOM 291 OG1 THR A 21 7.851 -1.372 -1.763 1.00 0.00 O ATOM 292 CG2 THR A 21 5.628 -2.178 -1.699 1.00 0.00 C ATOM 0 H THR A 21 4.643 -0.647 0.289 1.00 0.00 H new ATOM 0 HA THR A 21 6.941 0.715 -0.311 1.00 0.00 H new ATOM 0 HB THR A 21 6.792 -1.652 0.003 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.128 -2.309 -1.841 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.014 -3.195 -1.766 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.703 -2.178 -1.122 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.430 -1.798 -2.701 1.00 0.00 H new ATOM 300 N HIS A 22 5.003 0.430 -2.973 1.00 0.00 N ATOM 301 CA HIS A 22 4.758 0.966 -4.307 1.00 0.00 C ATOM 302 C HIS A 22 3.567 1.919 -4.300 1.00 0.00 C ATOM 303 O HIS A 22 3.498 2.847 -5.104 1.00 0.00 O ATOM 304 CB HIS A 22 4.513 -0.171 -5.301 1.00 0.00 C ATOM 305 CG HIS A 22 3.295 -0.984 -4.991 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.342 -2.180 -4.306 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.989 -0.769 -5.277 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.119 -2.665 -4.185 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.280 -1.828 -4.766 1.00 0.00 N ATOM 0 H HIS A 22 4.300 -0.235 -2.651 1.00 0.00 H new ATOM 0 HA HIS A 22 5.643 1.522 -4.616 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.415 0.248 -6.303 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.384 -0.826 -5.313 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.189 -2.621 -3.948 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.581 0.078 -5.808 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.851 -3.589 -3.694 1.00 0.00 H new ATOM 318 N CYS A 23 2.631 1.680 -3.387 1.00 0.00 N ATOM 319 CA CYS A 23 1.442 2.516 -3.274 1.00 0.00 C ATOM 320 C CYS A 23 1.749 3.799 -2.509 1.00 0.00 C ATOM 321 O CYS A 23 2.174 3.759 -1.355 1.00 0.00 O ATOM 322 CB CYS A 23 0.319 1.749 -2.575 1.00 0.00 C ATOM 323 SG CYS A 23 -0.491 0.497 -3.623 1.00 0.00 S ATOM 0 H CYS A 23 2.673 0.914 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 23 1.119 2.783 -4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.724 1.259 -1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.432 2.460 -2.230 1.00 0.00 H new ATOM 0 HG CYS A 23 0.269 -0.554 -3.710 1.00 0.00 H new ATOM 328 N TYR A 24 1.531 4.938 -3.161 1.00 0.00 N ATOM 329 CA TYR A 24 1.785 6.233 -2.542 1.00 0.00 C ATOM 330 C TYR A 24 0.619 7.187 -2.779 1.00 0.00 C ATOM 331 O TYR A 24 -0.046 7.124 -3.813 1.00 0.00 O ATOM 332 CB TYR A 24 3.077 6.840 -3.090 1.00 0.00 C ATOM 333 CG TYR A 24 3.881 7.593 -2.055 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.244 6.991 -0.857 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.276 8.907 -2.275 1.00 0.00 C ATOM 336 CE1 TYR A 24 4.979 7.676 0.091 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.012 9.599 -1.332 1.00 0.00 C ATOM 338 CZ TYR A 24 5.360 8.980 -0.151 1.00 0.00 C ATOM 339 OH TYR A 24 6.091 9.665 0.792 1.00 0.00 O ATOM 0 H TYR A 24 1.179 4.989 -4.117 1.00 0.00 H new ATOM 0 HA TYR A 24 1.892 6.080 -1.468 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.694 6.044 -3.508 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.832 7.516 -3.909 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.947 5.971 -0.664 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.003 9.396 -3.199 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.254 7.193 1.017 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.313 10.619 -1.520 1.00 0.00 H new ATOM 0 HH TYR A 24 6.279 10.570 0.466 1.00 0.00 H new