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+ -131:sc= -0.783 (180deg=-1.22) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 16:sc= 0.338 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00199 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 1.389 -0.218 -0.246 1.00 33.02 N ATOM 2 CA CYS A 1 2.002 -0.206 -1.568 1.00 63.42 C ATOM 3 C CYS A 1 2.546 1.180 -1.903 1.00 71.44 C ATOM 4 O CYS A 1 2.158 2.186 -1.310 1.00 3.15 O ATOM 5 CB CYS A 1 0.987 -0.638 -2.628 1.00 62.33 C ATOM 6 SG CYS A 1 0.951 -2.434 -2.935 1.00 14.42 S ATOM 0 H1 CYS A 1 1.752 -1.027 0.298 1.00 33.02 H new ATOM 0 H2 CYS A 1 1.620 0.665 0.252 1.00 33.02 H new ATOM 0 H3 CYS A 1 0.357 -0.301 -0.343 1.00 33.02 H new ATOM 0 HA CYS A 1 2.833 -0.911 -1.562 1.00 63.42 H new ATOM 0 HB2 CYS A 1 -0.006 -0.313 -2.318 1.00 62.33 H new ATOM 0 HB3 CYS A 1 1.213 -0.125 -3.563 1.00 62.33 H new ATOM 11 N PRO A 2 3.465 1.234 -2.878 1.00 44.53 N ATOM 12 CA PRO A 2 4.082 2.491 -3.316 1.00 35.35 C ATOM 13 C PRO A 2 3.099 3.391 -4.057 1.00 61.22 C ATOM 14 O PRO A 2 3.179 4.616 -3.971 1.00 52.31 O ATOM 15 CB PRO A 2 5.199 2.030 -4.255 1.00 74.21 C ATOM 16 CG PRO A 2 4.748 0.701 -4.756 1.00 1.11 C ATOM 17 CD PRO A 2 3.974 0.074 -3.629 1.00 42.52 C ATOM 0 HA PRO A 2 4.434 3.088 -2.474 1.00 35.35 H new ATOM 0 HB2 PRO A 2 5.343 2.734 -5.075 1.00 74.21 H new ATOM 0 HB3 PRO A 2 6.151 1.953 -3.730 1.00 74.21 H new ATOM 0 HG2 PRO A 2 4.125 0.810 -5.644 1.00 1.11 H new ATOM 0 HG3 PRO A 2 5.599 0.081 -5.037 1.00 1.11 H new ATOM 0 HD2 PRO A 2 3.163 -0.553 -3.999 1.00 42.52 H new ATOM 0 HD3 PRO A 2 4.609 -0.559 -3.009 1.00 42.52 H new ATOM 25 N ASP A 3 2.174 2.775 -4.785 1.00 15.44 N ATOM 26 CA ASP A 3 1.174 3.521 -5.540 1.00 41.54 C ATOM 27 C ASP A 3 0.462 4.534 -4.648 1.00 64.14 C ATOM 28 O ASP A 3 0.472 4.431 -3.422 1.00 15.55 O ATOM 29 CB ASP A 3 0.155 2.565 -6.162 1.00 11.23 C ATOM 30 CG ASP A 3 0.579 2.078 -7.533 1.00 63.21 C ATOM 31 OD1 ASP A 3 0.180 2.706 -8.536 1.00 44.12 O ATOM 32 OD2 ASP A 3 1.311 1.069 -7.603 1.00 61.43 O ATOM 0 H ASP A 3 2.096 1.761 -4.868 1.00 15.44 H new ATOM 0 HA ASP A 3 1.686 4.062 -6.336 1.00 41.54 H new ATOM 0 HB2 ASP A 3 0.015 1.708 -5.503 1.00 11.23 H new ATOM 0 HB3 ASP A 3 -0.809 3.067 -6.240 1.00 11.23 H new ATOM 37 N PRO A 4 -0.169 5.536 -5.277 1.00 42.43 N ATOM 38 CA PRO A 4 -0.897 6.587 -4.560 1.00 3.31 C ATOM 39 C PRO A 4 -2.171 6.066 -3.904 1.00 62.23 C ATOM 40 O PRO A 4 -2.572 6.538 -2.841 1.00 10.43 O ATOM 41 CB PRO A 4 -1.236 7.598 -5.659 1.00 23.52 C ATOM 42 CG PRO A 4 -1.255 6.798 -6.916 1.00 33.24 C ATOM 43 CD PRO A 4 -0.221 5.721 -6.737 1.00 70.03 C ATOM 0 HA PRO A 4 -0.308 7.006 -3.744 1.00 3.31 H new ATOM 0 HB2 PRO A 4 -2.200 8.072 -5.477 1.00 23.52 H new ATOM 0 HB3 PRO A 4 -0.493 8.394 -5.707 1.00 23.52 H new ATOM 0 HG2 PRO A 4 -2.241 6.367 -7.090 1.00 33.24 H new ATOM 0 HG3 PRO A 4 -1.023 7.422 -7.779 1.00 33.24 H new ATOM 0 HD2 PRO A 4 -0.506 4.802 -7.248 1.00 70.03 H new ATOM 0 HD3 PRO A 4 0.747 6.022 -7.138 1.00 70.03 H new ATOM 51 N VAL A 5 -2.803 5.088 -4.545 1.00 54.14 N ATOM 52 CA VAL A 5 -4.032 4.501 -4.023 1.00 43.04 C ATOM 53 C VAL A 5 -3.824 3.953 -2.616 1.00 10.21 C ATOM 54 O VAL A 5 -2.726 4.029 -2.065 1.00 3.03 O ATOM 55 CB VAL A 5 -4.543 3.368 -4.933 1.00 51.21 C ATOM 56 CG1 VAL A 5 -4.720 3.867 -6.359 1.00 61.01 C ATOM 57 CG2 VAL A 5 -3.594 2.180 -4.889 1.00 1.32 C ATOM 0 H VAL A 5 -2.485 4.685 -5.426 1.00 54.14 H new ATOM 0 HA VAL A 5 -4.776 5.297 -3.994 1.00 43.04 H new ATOM 0 HB VAL A 5 -5.515 3.041 -4.565 1.00 51.21 H new ATOM 0 HG11 VAL A 5 -5.081 3.053 -6.987 1.00 61.01 H new ATOM 0 HG12 VAL A 5 -5.442 4.683 -6.372 1.00 61.01 H new ATOM 0 HG13 VAL A 5 -3.763 4.223 -6.741 1.00 61.01 H new ATOM 0 HG21 VAL A 5 -3.971 1.389 -5.538 1.00 1.32 H new ATOM 0 HG22 VAL A 5 -2.607 2.490 -5.231 1.00 1.32 H new ATOM 0 HG23 VAL A 5 -3.524 1.808 -3.867 1.00 1.32 H new ATOM 67 N TYR A 6 -4.886 3.401 -2.040 1.00 22.04 N ATOM 68 CA TYR A 6 -4.821 2.841 -0.695 1.00 1.53 C ATOM 69 C TYR A 6 -3.677 1.839 -0.576 1.00 42.22 C ATOM 70 O TYR A 6 -3.523 0.952 -1.416 1.00 25.31 O ATOM 71 CB TYR A 6 -6.145 2.165 -0.337 1.00 14.24 C ATOM 72 CG TYR A 6 -7.358 3.029 -0.603 1.00 64.42 C ATOM 73 CD1 TYR A 6 -8.110 2.866 -1.760 1.00 44.13 C ATOM 74 CD2 TYR A 6 -7.751 4.007 0.301 1.00 4.42 C ATOM 75 CE1 TYR A 6 -9.218 3.653 -2.009 1.00 4.04 C ATOM 76 CE2 TYR A 6 -8.858 4.798 0.062 1.00 61.21 C ATOM 77 CZ TYR A 6 -9.588 4.617 -1.094 1.00 40.13 C ATOM 78 OH TYR A 6 -10.691 5.403 -1.337 1.00 42.40 O ATOM 0 H TYR A 6 -5.802 3.329 -2.483 1.00 22.04 H new ATOM 0 HA TYR A 6 -4.638 3.658 0.002 1.00 1.53 H new ATOM 0 HB2 TYR A 6 -6.236 1.240 -0.906 1.00 14.24 H new ATOM 0 HB3 TYR A 6 -6.129 1.890 0.718 1.00 14.24 H new ATOM 0 HD1 TYR A 6 -7.823 2.111 -2.477 1.00 44.13 H new ATOM 0 HD2 TYR A 6 -7.181 4.152 1.207 1.00 4.42 H new ATOM 0 HE1 TYR A 6 -9.791 3.514 -2.914 1.00 4.04 H new ATOM 0 HE2 TYR A 6 -9.150 5.554 0.776 1.00 61.21 H new ATOM 0 HH TYR A 6 -10.815 6.031 -0.595 1.00 42.40 H new ATOM 88 N THR A 7 -2.876 1.987 0.474 1.00 23.05 N ATOM 89 CA THR A 7 -1.745 1.097 0.705 1.00 70.33 C ATOM 90 C THR A 7 -2.184 -0.177 1.419 1.00 53.44 C ATOM 91 O THR A 7 -2.842 -0.122 2.458 1.00 33.31 O ATOM 92 CB THR A 7 -0.648 1.786 1.537 1.00 24.03 C ATOM 93 OG1 THR A 7 -1.073 1.915 2.898 1.00 34.44 O ATOM 94 CG2 THR A 7 -0.321 3.160 0.971 1.00 71.52 C ATOM 0 H THR A 7 -2.990 2.716 1.179 1.00 23.05 H new ATOM 0 HA THR A 7 -1.340 0.841 -0.274 1.00 70.33 H new ATOM 0 HB THR A 7 0.250 1.169 1.494 1.00 24.03 H new ATOM 0 HG1 THR A 7 -1.841 1.327 3.058 1.00 34.44 H new ATOM 0 HG21 THR A 7 0.456 3.627 1.576 1.00 71.52 H new ATOM 0 HG22 THR A 7 0.031 3.056 -0.055 1.00 71.52 H new ATOM 0 HG23 THR A 7 -1.216 3.782 0.987 1.00 71.52 H new ATOM 102 N CYS A 8 -1.816 -1.322 0.855 1.00 31.33 N ATOM 103 CA CYS A 8 -2.172 -2.611 1.438 1.00 43.51 C ATOM 104 C CYS A 8 -0.951 -3.281 2.061 1.00 62.53 C ATOM 105 O CYS A 8 0.186 -2.880 1.811 1.00 71.02 O ATOM 106 CB CYS A 8 -2.782 -3.524 0.373 1.00 21.33 C ATOM 107 SG CYS A 8 -3.996 -4.716 1.024 1.00 20.50 S ATOM 0 H CYS A 8 -1.271 -1.384 -0.005 1.00 31.33 H new ATOM 0 HA CYS A 8 -2.909 -2.437 2.222 1.00 43.51 H new ATOM 0 HB2 CYS A 8 -3.264 -2.908 -0.386 1.00 21.33 H new ATOM 0 HB3 CYS A 8 -1.981 -4.072 -0.123 1.00 21.33 H new ATOM 112 N ARG A 9 -1.195 -4.305 2.872 1.00 22.32 N ATOM 113 CA ARG A 9 -0.116 -5.032 3.531 1.00 11.54 C ATOM 114 C ARG A 9 0.933 -5.484 2.520 1.00 53.34 C ATOM 115 O ARG A 9 0.679 -5.558 1.317 1.00 3.10 O ATOM 116 CB ARG A 9 -0.672 -6.243 4.281 1.00 34.35 C ATOM 117 CG ARG A 9 -1.111 -5.931 5.703 1.00 53.13 C ATOM 118 CD ARG A 9 -0.979 -7.147 6.606 1.00 13.25 C ATOM 119 NE ARG A 9 -1.953 -7.128 7.695 1.00 42.00 N ATOM 120 CZ ARG A 9 -1.916 -6.259 8.699 1.00 52.43 C ATOM 121 NH1 ARG A 9 -0.960 -5.342 8.751 1.00 1.25 N ATOM 122 NH2 ARG A 9 -2.838 -6.305 9.652 1.00 21.01 N ATOM 0 H ARG A 9 -2.130 -4.650 3.089 1.00 22.32 H new ATOM 0 HA ARG A 9 0.359 -4.358 4.244 1.00 11.54 H new ATOM 0 HB2 ARG A 9 -1.521 -6.644 3.727 1.00 34.35 H new ATOM 0 HB3 ARG A 9 0.088 -7.024 4.308 1.00 34.35 H new ATOM 0 HG2 ARG A 9 -0.508 -5.114 6.100 1.00 53.13 H new ATOM 0 HG3 ARG A 9 -2.146 -5.590 5.699 1.00 53.13 H new ATOM 0 HD2 ARG A 9 -1.113 -8.053 6.016 1.00 13.25 H new ATOM 0 HD3 ARG A 9 0.028 -7.183 7.021 1.00 13.25 H new ATOM 0 HE ARG A 9 -2.702 -7.820 7.684 1.00 42.00 H new ATOM 0 HH11 ARG A 9 -0.251 -5.303 8.019 1.00 1.25 H new ATOM 0 HH12 ARG A 9 -0.934 -4.676 9.523 1.00 1.25 H new ATOM 0 HH21 ARG A 9 -3.576 -7.008 9.614 1.00 21.01 H new ATOM 0 HH22 ARG A 9 -2.809 -5.637 10.423 1.00 21.01 H new ATOM 136 N PRO A 10 2.140 -5.793 3.016 1.00 13.12 N ATOM 137 CA PRO A 10 3.251 -6.243 2.173 1.00 41.02 C ATOM 138 C PRO A 10 3.019 -7.639 1.604 1.00 0.32 C ATOM 139 O PRO A 10 3.200 -7.871 0.410 1.00 42.03 O ATOM 140 CB PRO A 10 4.444 -6.248 3.131 1.00 5.34 C ATOM 141 CG PRO A 10 3.844 -6.425 4.483 1.00 11.11 C ATOM 142 CD PRO A 10 2.512 -5.728 4.439 1.00 3.43 C ATOM 0 HA PRO A 10 3.388 -5.601 1.303 1.00 41.02 H new ATOM 0 HB2 PRO A 10 5.137 -7.056 2.896 1.00 5.34 H new ATOM 0 HB3 PRO A 10 5.007 -5.317 3.067 1.00 5.34 H new ATOM 0 HG2 PRO A 10 3.724 -7.482 4.721 1.00 11.11 H new ATOM 0 HG3 PRO A 10 4.484 -5.995 5.253 1.00 11.11 H new ATOM 0 HD2 PRO A 10 1.776 -6.227 5.070 1.00 3.43 H new ATOM 0 HD3 PRO A 10 2.586 -4.698 4.789 1.00 3.43 H new ATOM 150 N GLY A 11 2.616 -8.566 2.468 1.00 2.43 N ATOM 151 CA GLY A 11 2.366 -9.927 2.033 1.00 54.04 C ATOM 152 C GLY A 11 1.134 -10.038 1.155 1.00 4.34 C ATOM 153 O GLY A 11 1.086 -10.864 0.245 1.00 64.11 O ATOM 0 H GLY A 11 2.458 -8.398 3.462 1.00 2.43 H new ATOM 0 HA2 GLY A 11 3.233 -10.295 1.485 1.00 54.04 H new ATOM 0 HA3 GLY A 11 2.245 -10.568 2.906 1.00 54.04 H new ATOM 157 N GLN A 12 0.136 -9.204 1.431 1.00 25.31 N ATOM 158 CA GLN A 12 -1.102 -9.215 0.661 1.00 44.41 C ATOM 159 C GLN A 12 -1.027 -8.231 -0.502 1.00 54.21 C ATOM 160 O GLN A 12 -0.372 -7.192 -0.410 1.00 54.14 O ATOM 161 CB GLN A 12 -2.290 -8.870 1.561 1.00 63.23 C ATOM 162 CG GLN A 12 -2.560 -9.910 2.636 1.00 21.01 C ATOM 163 CD GLN A 12 -4.009 -9.928 3.080 1.00 54.23 C ATOM 164 OE1 GLN A 12 -4.514 -8.949 3.630 1.00 13.30 O ATOM 165 NE2 GLN A 12 -4.688 -11.044 2.842 1.00 60.21 N ATOM 0 H GLN A 12 0.161 -8.513 2.181 1.00 25.31 H new ATOM 0 HA GLN A 12 -1.241 -10.218 0.257 1.00 44.41 H new ATOM 0 HB2 GLN A 12 -2.107 -7.907 2.037 1.00 63.23 H new ATOM 0 HB3 GLN A 12 -3.182 -8.757 0.944 1.00 63.23 H new ATOM 0 HG2 GLN A 12 -2.287 -10.896 2.259 1.00 21.01 H new ATOM 0 HG3 GLN A 12 -1.923 -9.711 3.497 1.00 21.01 H new ATOM 0 HE21 GLN A 12 -4.230 -11.832 2.383 1.00 60.21 H new ATOM 0 HE22 GLN A 12 -5.668 -11.114 3.118 1.00 60.21 H new ATOM 174 N THR A 13 -1.703 -8.565 -1.597 1.00 51.44 N ATOM 175 CA THR A 13 -1.713 -7.712 -2.779 1.00 44.22 C ATOM 176 C THR A 13 -2.557 -6.463 -2.550 1.00 23.44 C ATOM 177 O THR A 13 -3.475 -6.465 -1.729 1.00 51.43 O ATOM 178 CB THR A 13 -2.253 -8.464 -4.010 1.00 41.32 C ATOM 179 OG1 THR A 13 -1.850 -9.837 -3.961 1.00 74.01 O ATOM 180 CG2 THR A 13 -1.749 -7.828 -5.297 1.00 3.10 C ATOM 0 H THR A 13 -2.251 -9.420 -1.690 1.00 51.44 H new ATOM 0 HA THR A 13 -0.680 -7.419 -2.965 1.00 44.22 H new ATOM 0 HB THR A 13 -3.341 -8.404 -3.996 1.00 41.32 H new ATOM 0 HG1 THR A 13 -2.199 -10.309 -4.746 1.00 74.01 H new ATOM 0 HG21 THR A 13 -2.143 -8.376 -6.153 1.00 3.10 H new ATOM 0 HG22 THR A 13 -2.082 -6.791 -5.345 1.00 3.10 H new ATOM 0 HG23 THR A 13 -0.660 -7.860 -5.316 1.00 3.10 H new ATOM 188 N CYS A 14 -2.241 -5.399 -3.279 1.00 42.23 N ATOM 189 CA CYS A 14 -2.970 -4.143 -3.156 1.00 12.42 C ATOM 190 C CYS A 14 -3.764 -3.847 -4.425 1.00 63.34 C ATOM 191 O CYS A 14 -3.207 -3.809 -5.522 1.00 54.34 O ATOM 192 CB CYS A 14 -2.003 -2.993 -2.867 1.00 23.11 C ATOM 193 SG CYS A 14 -0.644 -2.845 -4.071 1.00 42.30 S ATOM 0 H CYS A 14 -1.484 -5.381 -3.962 1.00 42.23 H new ATOM 0 HA CYS A 14 -3.669 -4.239 -2.325 1.00 12.42 H new ATOM 0 HB2 CYS A 14 -2.562 -2.058 -2.850 1.00 23.11 H new ATOM 0 HB3 CYS A 14 -1.580 -3.130 -1.872 1.00 23.11 H new ATOM 198 N ALA A 15 -5.067 -3.639 -4.267 1.00 63.22 N ATOM 199 CA ALA A 15 -5.936 -3.345 -5.399 1.00 74.13 C ATOM 200 C ALA A 15 -6.345 -1.876 -5.411 1.00 31.05 C ATOM 201 O ALA A 15 -6.278 -1.195 -4.387 1.00 23.51 O ATOM 202 CB ALA A 15 -7.168 -4.237 -5.364 1.00 73.43 C ATOM 0 H ALA A 15 -5.544 -3.669 -3.366 1.00 63.22 H new ATOM 0 HA ALA A 15 -5.380 -3.547 -6.314 1.00 74.13 H new ATOM 0 HB1 ALA A 15 -7.808 -4.007 -6.215 1.00 73.43 H new ATOM 0 HB2 ALA A 15 -6.862 -5.282 -5.412 1.00 73.43 H new ATOM 0 HB3 ALA A 15 -7.717 -4.062 -4.439 1.00 73.43 H new ATOM 208 N ARG A 16 -6.768 -1.393 -6.574 1.00 70.22 N ATOM 209 CA ARG A 16 -7.186 -0.004 -6.718 1.00 43.25 C ATOM 210 C ARG A 16 -8.391 0.108 -7.648 1.00 22.02 C ATOM 211 O ARG A 16 -8.460 -0.565 -8.675 1.00 44.24 O ATOM 212 CB ARG A 16 -6.032 0.844 -7.257 1.00 52.43 C ATOM 213 CG ARG A 16 -5.561 0.424 -8.640 1.00 13.00 C ATOM 214 CD ARG A 16 -4.362 1.242 -9.093 1.00 1.15 C ATOM 215 NE ARG A 16 -3.109 0.719 -8.555 1.00 44.23 N ATOM 216 CZ ARG A 16 -2.566 -0.430 -8.942 1.00 43.32 C ATOM 217 NH1 ARG A 16 -3.163 -1.172 -9.865 1.00 10.45 N ATOM 218 NH2 ARG A 16 -1.423 -0.838 -8.407 1.00 24.45 N ATOM 0 H ARG A 16 -6.830 -1.943 -7.431 1.00 70.22 H new ATOM 0 HA ARG A 16 -7.473 0.367 -5.734 1.00 43.25 H new ATOM 0 HB2 ARG A 16 -6.344 1.888 -7.290 1.00 52.43 H new ATOM 0 HB3 ARG A 16 -5.193 0.784 -6.563 1.00 52.43 H new ATOM 0 HG2 ARG A 16 -5.298 -0.634 -8.630 1.00 13.00 H new ATOM 0 HG3 ARG A 16 -6.375 0.544 -9.355 1.00 13.00 H new ATOM 0 HD2 ARG A 16 -4.316 1.245 -10.182 1.00 1.15 H new ATOM 0 HD3 ARG A 16 -4.489 2.277 -8.776 1.00 1.15 H new ATOM 0 HE ARG A 16 -2.624 1.266 -7.843 1.00 44.23 H new ATOM 0 HH11 ARG A 16 -4.041 -0.861 -10.280 1.00 10.45 H new ATOM 0 HH12 ARG A 16 -2.744 -2.054 -10.160 1.00 10.45 H new ATOM 0 HH21 ARG A 16 -0.960 -0.269 -7.698 1.00 24.45 H new ATOM 0 HH22 ARG A 16 -1.007 -1.720 -8.705 1.00 24.45 H new ATOM 232 N GLY A 17 -9.340 0.963 -7.278 1.00 23.10 N ATOM 233 CA GLY A 17 -10.529 1.147 -8.088 1.00 74.45 C ATOM 234 C GLY A 17 -11.297 -0.144 -8.292 1.00 73.31 C ATOM 235 O GLY A 17 -11.397 -0.646 -9.413 1.00 21.13 O ATOM 0 H GLY A 17 -9.306 1.531 -6.432 1.00 23.10 H new ATOM 0 HA2 GLY A 17 -11.179 1.881 -7.612 1.00 74.45 H new ATOM 0 HA3 GLY A 17 -10.244 1.554 -9.058 1.00 74.45 H new ATOM 239 N LEU A 18 -11.840 -0.685 -7.207 1.00 75.01 N ATOM 240 CA LEU A 18 -12.603 -1.927 -7.271 1.00 65.40 C ATOM 241 C LEU A 18 -13.920 -1.798 -6.513 1.00 4.14 C ATOM 242 O LEU A 18 -13.997 -2.109 -5.324 1.00 23.13 O ATOM 243 CB LEU A 18 -11.781 -3.083 -6.696 1.00 52.30 C ATOM 244 CG LEU A 18 -10.874 -3.818 -7.683 1.00 41.33 C ATOM 245 CD1 LEU A 18 -10.020 -4.846 -6.959 1.00 24.50 C ATOM 246 CD2 LEU A 18 -11.701 -4.482 -8.775 1.00 3.32 C ATOM 0 H LEU A 18 -11.766 -0.283 -6.272 1.00 75.01 H new ATOM 0 HA LEU A 18 -12.827 -2.133 -8.318 1.00 65.40 H new ATOM 0 HB2 LEU A 18 -11.164 -2.695 -5.886 1.00 52.30 H new ATOM 0 HB3 LEU A 18 -12.467 -3.807 -6.256 1.00 52.30 H new ATOM 0 HG LEU A 18 -10.211 -3.089 -8.150 1.00 41.33 H new ATOM 0 HD11 LEU A 18 -9.381 -5.359 -7.678 1.00 24.50 H new ATOM 0 HD12 LEU A 18 -9.400 -4.345 -6.215 1.00 24.50 H new ATOM 0 HD13 LEU A 18 -10.665 -5.572 -6.464 1.00 24.50 H new ATOM 0 HD21 LEU A 18 -11.039 -5.000 -9.468 1.00 3.32 H new ATOM 0 HD22 LEU A 18 -12.389 -5.198 -8.326 1.00 3.32 H new ATOM 0 HD23 LEU A 18 -12.268 -3.723 -9.314 1.00 3.32 H new ATOM 258 N HIS A 19 -14.955 -1.338 -7.209 1.00 23.53 N ATOM 259 CA HIS A 19 -16.270 -1.171 -6.602 1.00 13.45 C ATOM 260 C HIS A 19 -16.189 -0.280 -5.365 1.00 65.05 C ATOM 261 O HIS A 19 -16.882 -0.510 -4.376 1.00 1.24 O ATOM 262 CB HIS A 19 -16.859 -2.531 -6.226 1.00 54.34 C ATOM 263 CG HIS A 19 -16.906 -3.499 -7.368 1.00 51.23 C ATOM 264 ND1 HIS A 19 -17.839 -3.424 -8.381 1.00 41.40 N ATOM 265 CD2 HIS A 19 -16.127 -4.568 -7.655 1.00 43.42 C ATOM 266 CE1 HIS A 19 -17.632 -4.405 -9.241 1.00 35.45 C ATOM 267 NE2 HIS A 19 -16.599 -5.114 -8.823 1.00 43.13 N ATOM 0 H HIS A 19 -14.908 -1.074 -8.193 1.00 23.53 H new ATOM 0 HA HIS A 19 -16.921 -0.691 -7.333 1.00 13.45 H new ATOM 0 HB2 HIS A 19 -16.268 -2.963 -5.418 1.00 54.34 H new ATOM 0 HB3 HIS A 19 -17.868 -2.387 -5.841 1.00 54.34 H new ATOM 0 HD2 HIS A 19 -15.290 -4.925 -7.073 1.00 43.42 H new ATOM 0 HE1 HIS A 19 -18.209 -4.595 -10.134 1.00 35.45 H new ATOM 0 HE2 HIS A 19 -16.214 -5.934 -9.292 1.00 43.13 H new ATOM 275 N GLY A 20 -15.335 0.738 -5.430 1.00 71.33 N ATOM 276 CA GLY A 20 -15.178 1.646 -4.310 1.00 1.51 C ATOM 277 C GLY A 20 -14.585 0.967 -3.091 1.00 42.44 C ATOM 278 O GLY A 20 -14.740 1.447 -1.968 1.00 25.11 O ATOM 0 H GLY A 20 -14.750 0.949 -6.238 1.00 71.33 H new ATOM 0 HA2 GLY A 20 -14.538 2.477 -4.607 1.00 1.51 H new ATOM 0 HA3 GLY A 20 -16.149 2.069 -4.050 1.00 1.51 H new ATOM 282 N TYR A 21 -13.906 -0.153 -3.312 1.00 44.43 N ATOM 283 CA TYR A 21 -13.291 -0.901 -2.223 1.00 21.24 C ATOM 284 C TYR A 21 -11.769 -0.856 -2.321 1.00 71.23 C ATOM 285 O TYR A 21 -11.204 -0.933 -3.411 1.00 43.52 O ATOM 286 CB TYR A 21 -13.771 -2.353 -2.239 1.00 34.33 C ATOM 287 CG TYR A 21 -13.784 -3.002 -0.873 1.00 63.21 C ATOM 288 CD1 TYR A 21 -14.677 -2.587 0.107 1.00 41.30 C ATOM 289 CD2 TYR A 21 -12.902 -4.030 -0.562 1.00 42.23 C ATOM 290 CE1 TYR A 21 -14.691 -3.176 1.356 1.00 34.14 C ATOM 291 CE2 TYR A 21 -12.910 -4.626 0.684 1.00 53.12 C ATOM 292 CZ TYR A 21 -13.807 -4.196 1.640 1.00 44.53 C ATOM 293 OH TYR A 21 -13.817 -4.786 2.883 1.00 52.23 O ATOM 0 H TYR A 21 -13.768 -0.563 -4.236 1.00 44.43 H new ATOM 0 HA TYR A 21 -13.590 -0.436 -1.283 1.00 21.24 H new ATOM 0 HB2 TYR A 21 -14.776 -2.390 -2.659 1.00 34.33 H new ATOM 0 HB3 TYR A 21 -13.127 -2.932 -2.901 1.00 34.33 H new ATOM 0 HD1 TYR A 21 -15.372 -1.790 -0.112 1.00 41.30 H new ATOM 0 HD2 TYR A 21 -12.198 -4.369 -1.308 1.00 42.23 H new ATOM 0 HE1 TYR A 21 -15.391 -2.840 2.107 1.00 34.14 H new ATOM 0 HE2 TYR A 21 -12.218 -5.424 0.909 1.00 53.12 H new ATOM 0 HH TYR A 21 -13.133 -5.487 2.918 1.00 52.23 H new ATOM 303 N GLY A 22 -11.111 -0.732 -1.172 1.00 73.23 N ATOM 304 CA GLY A 22 -9.661 -0.680 -1.150 1.00 12.33 C ATOM 305 C GLY A 22 -9.084 -1.166 0.165 1.00 41.21 C ATOM 306 O GLY A 22 -9.821 -1.584 1.059 1.00 42.34 O ATOM 0 H GLY A 22 -11.556 -0.667 -0.257 1.00 73.23 H new ATOM 0 HA2 GLY A 22 -9.266 -1.288 -1.964 1.00 12.33 H new ATOM 0 HA3 GLY A 22 -9.334 0.344 -1.330 1.00 12.33 H new ATOM 310 N CYS A 23 -7.761 -1.113 0.284 1.00 75.20 N ATOM 311 CA CYS A 23 -7.084 -1.553 1.498 1.00 74.53 C ATOM 312 C CYS A 23 -6.880 -0.387 2.460 1.00 44.11 C ATOM 313 O CYS A 23 -5.768 0.122 2.606 1.00 31.30 O ATOM 314 CB CYS A 23 -5.735 -2.187 1.153 1.00 73.32 C ATOM 315 SG CYS A 23 -5.853 -3.897 0.536 1.00 31.30 S ATOM 0 H CYS A 23 -7.137 -0.770 -0.446 1.00 75.20 H new ATOM 0 HA CYS A 23 -7.713 -2.297 1.986 1.00 74.53 H new ATOM 0 HB2 CYS A 23 -5.239 -1.574 0.400 1.00 73.32 H new ATOM 0 HB3 CYS A 23 -5.102 -2.175 2.041 1.00 73.32 H new TER 320 CYS A 23