USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 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 9 SER OG : rot -103:sc= 1.61 USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0.544 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.5 F(o=-1.8!,f=-0.5) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= -0.101 (180deg=-0.52) USER MOD Single : A 20 THR OG1 : rot -66:sc= 1.31 USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 11:sc= 0.815 USER MOD Single : A 33 LYS NZ :NH3+ 143:sc= 0.432 (180deg=0.0238) USER MOD Single : A 35 TYR OH : rot 130:sc=-0.00212 USER MOD ----------------------------------------------------------------- ATOM 47 N ILE A 4 -3.811 -5.789 0.905 1.00 0.00 N ATOM 48 CA ILE A 4 -3.136 -5.320 2.095 1.00 0.00 C ATOM 49 C ILE A 4 -4.100 -4.458 2.892 1.00 0.00 C ATOM 50 O ILE A 4 -4.471 -3.368 2.466 1.00 0.00 O ATOM 51 CB ILE A 4 -1.863 -4.518 1.749 1.00 0.00 C ATOM 52 CG1 ILE A 4 -0.890 -5.391 0.950 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.202 -3.989 3.018 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.361 -4.662 0.506 1.00 0.00 C ATOM 0 HA ILE A 4 -2.823 -6.182 2.685 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.144 -3.663 1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.603 -6.249 1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.404 -5.781 0.071 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.306 -3.426 2.754 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.898 -3.337 3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.929 -4.825 3.662 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.001 -5.345 -0.053 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.085 -3.820 -0.129 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.899 -4.296 1.381 1.00 0.00 H new ATOM 66 N ARG A 5 -4.533 -4.975 4.028 1.00 0.00 N ATOM 67 CA ARG A 5 -5.542 -4.313 4.837 1.00 0.00 C ATOM 68 C ARG A 5 -4.934 -3.140 5.590 1.00 0.00 C ATOM 69 O ARG A 5 -3.839 -3.244 6.146 1.00 0.00 O ATOM 70 CB ARG A 5 -6.177 -5.314 5.797 1.00 0.00 C ATOM 71 CG ARG A 5 -6.946 -6.425 5.097 1.00 0.00 C ATOM 72 CD ARG A 5 -8.120 -5.873 4.311 1.00 0.00 C ATOM 73 NE ARG A 5 -8.978 -6.939 3.797 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.009 -6.747 2.976 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.277 -5.534 2.506 1.00 0.00 N ATOM 76 NH2 ARG A 5 -10.760 -7.778 2.605 1.00 0.00 N ATOM 0 H ARG A 5 -4.199 -5.858 4.414 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.322 -3.921 4.184 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.396 -5.757 6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.852 -4.783 6.468 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.278 -6.965 4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.305 -7.142 5.835 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.705 -5.211 4.949 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.751 -5.271 3.481 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.773 -7.895 4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.692 -4.743 2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.068 -5.394 1.878 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.547 -8.714 2.949 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.550 -7.633 1.976 1.00 0.00 H new ATOM 90 N CYS A 6 -5.649 -2.028 5.609 1.00 0.00 N ATOM 91 CA CYS A 6 -5.103 -0.789 6.124 1.00 0.00 C ATOM 92 C CYS A 6 -6.154 0.035 6.848 1.00 0.00 C ATOM 93 O CYS A 6 -7.349 -0.067 6.563 1.00 0.00 O ATOM 94 CB CYS A 6 -4.538 0.028 4.966 1.00 0.00 C ATOM 95 SG CYS A 6 -5.721 0.273 3.595 1.00 0.00 S ATOM 0 H CYS A 6 -6.610 -1.960 5.273 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.320 -1.039 6.840 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.222 1.002 5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.648 -0.470 4.582 1.00 0.00 H new ATOM 100 N GLY A 7 -5.698 0.845 7.791 1.00 0.00 N ATOM 101 CA GLY A 7 -6.556 1.821 8.421 1.00 0.00 C ATOM 102 C GLY A 7 -6.082 3.222 8.111 1.00 0.00 C ATOM 103 O GLY A 7 -6.498 4.192 8.741 1.00 0.00 O ATOM 0 H GLY A 7 -4.737 0.841 8.133 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.581 1.692 8.072 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.564 1.664 9.500 1.00 0.00 H new ATOM 107 N GLY A 8 -5.197 3.309 7.131 1.00 0.00 N ATOM 108 CA GLY A 8 -4.612 4.574 6.746 1.00 0.00 C ATOM 109 C GLY A 8 -3.561 4.386 5.676 1.00 0.00 C ATOM 110 O GLY A 8 -3.111 3.264 5.442 1.00 0.00 O ATOM 0 H GLY A 8 -4.869 2.511 6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.392 5.242 6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.166 5.052 7.618 1.00 0.00 H new ATOM 114 N SER A 9 -3.166 5.468 5.023 1.00 0.00 N ATOM 115 CA SER A 9 -2.147 5.402 3.984 1.00 0.00 C ATOM 116 C SER A 9 -0.801 4.977 4.575 1.00 0.00 C ATOM 117 O SER A 9 -0.010 4.300 3.919 1.00 0.00 O ATOM 118 CB SER A 9 -2.029 6.750 3.261 1.00 0.00 C ATOM 119 OG SER A 9 -1.066 6.703 2.221 1.00 0.00 O ATOM 0 H SER A 9 -3.535 6.403 5.193 1.00 0.00 H new ATOM 0 HA SER A 9 -2.446 4.650 3.253 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.999 7.028 2.847 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.754 7.525 3.977 1.00 0.00 H new ATOM 0 HG SER A 9 -0.245 7.150 2.515 1.00 0.00 H new ATOM 125 N ARG A 10 -0.566 5.326 5.841 1.00 0.00 N ATOM 126 CA ARG A 10 0.678 4.957 6.507 1.00 0.00 C ATOM 127 C ARG A 10 0.685 3.474 6.846 1.00 0.00 C ATOM 128 O ARG A 10 1.726 2.897 7.161 1.00 0.00 O ATOM 129 CB ARG A 10 0.893 5.790 7.767 1.00 0.00 C ATOM 130 CG ARG A 10 0.912 7.285 7.508 1.00 0.00 C ATOM 131 CD ARG A 10 1.485 8.047 8.690 1.00 0.00 C ATOM 132 NE ARG A 10 0.784 7.757 9.940 1.00 0.00 N ATOM 133 CZ ARG A 10 0.918 8.482 11.049 1.00 0.00 C ATOM 134 NH1 ARG A 10 1.682 9.567 11.050 1.00 0.00 N ATOM 135 NH2 ARG A 10 0.274 8.133 12.153 1.00 0.00 N ATOM 0 H ARG A 10 -1.216 5.859 6.419 1.00 0.00 H new ATOM 0 HA ARG A 10 1.499 5.161 5.820 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.102 5.563 8.482 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.835 5.497 8.230 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.505 7.494 6.617 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.101 7.633 7.306 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.540 7.796 8.803 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.432 9.117 8.488 1.00 0.00 H new ATOM 0 HE ARG A 10 0.156 6.953 9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.169 9.848 10.199 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.782 10.120 11.902 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.326 7.308 12.154 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.378 8.689 13.002 1.00 0.00 H new ATOM 149 N ASP A 11 -0.480 2.852 6.747 1.00 0.00 N ATOM 150 CA ASP A 11 -0.606 1.415 6.954 1.00 0.00 C ATOM 151 C ASP A 11 -0.241 0.697 5.672 1.00 0.00 C ATOM 152 O ASP A 11 -0.098 -0.525 5.635 1.00 0.00 O ATOM 153 CB ASP A 11 -2.032 1.033 7.366 1.00 0.00 C ATOM 154 CG ASP A 11 -2.241 1.062 8.862 1.00 0.00 C ATOM 155 OD1 ASP A 11 -1.619 0.241 9.570 1.00 0.00 O ATOM 156 OD2 ASP A 11 -3.052 1.881 9.338 1.00 0.00 O ATOM 0 H ASP A 11 -1.357 3.322 6.523 1.00 0.00 H new ATOM 0 HA ASP A 11 0.068 1.121 7.759 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.737 1.717 6.893 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.257 0.034 6.992 1.00 0.00 H new ATOM 161 N CYS A 12 -0.086 1.484 4.622 1.00 0.00 N ATOM 162 CA CYS A 12 0.191 0.968 3.298 1.00 0.00 C ATOM 163 C CYS A 12 1.650 1.169 2.919 1.00 0.00 C ATOM 164 O CYS A 12 2.190 0.426 2.099 1.00 0.00 O ATOM 165 CB CYS A 12 -0.715 1.670 2.296 1.00 0.00 C ATOM 166 SG CYS A 12 -2.477 1.306 2.539 1.00 0.00 S ATOM 0 H CYS A 12 -0.149 2.501 4.666 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.004 -0.104 3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.560 2.746 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.426 1.375 1.287 1.00 0.00 H new ATOM 171 N TYR A 13 2.292 2.166 3.520 1.00 0.00 N ATOM 172 CA TYR A 13 3.677 2.470 3.199 1.00 0.00 C ATOM 173 C TYR A 13 4.578 1.296 3.536 1.00 0.00 C ATOM 174 O TYR A 13 5.205 0.738 2.652 1.00 0.00 O ATOM 175 CB TYR A 13 4.173 3.716 3.936 1.00 0.00 C ATOM 176 CG TYR A 13 3.371 4.969 3.655 1.00 0.00 C ATOM 177 CD1 TYR A 13 2.782 5.176 2.417 1.00 0.00 C ATOM 178 CD2 TYR A 13 3.194 5.938 4.634 1.00 0.00 C ATOM 179 CE1 TYR A 13 2.047 6.314 2.156 1.00 0.00 C ATOM 180 CE2 TYR A 13 2.457 7.078 4.383 1.00 0.00 C ATOM 181 CZ TYR A 13 1.884 7.261 3.143 1.00 0.00 C ATOM 182 OH TYR A 13 1.142 8.391 2.890 1.00 0.00 O ATOM 0 H TYR A 13 1.876 2.772 4.227 1.00 0.00 H new ATOM 0 HA TYR A 13 3.717 2.665 2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.155 3.520 5.008 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.213 3.896 3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.901 4.433 1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.640 5.797 5.607 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.602 6.462 1.183 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.330 7.823 5.155 1.00 0.00 H new ATOM 0 HH TYR A 13 1.124 8.956 3.690 1.00 0.00 H new ATOM 192 N ARG A 14 4.612 0.908 4.810 1.00 0.00 N ATOM 193 CA ARG A 14 5.527 -0.135 5.283 1.00 0.00 C ATOM 194 C ARG A 14 5.500 -1.385 4.385 1.00 0.00 C ATOM 195 O ARG A 14 6.542 -1.776 3.863 1.00 0.00 O ATOM 196 CB ARG A 14 5.230 -0.492 6.747 1.00 0.00 C ATOM 197 CG ARG A 14 6.202 -1.499 7.350 1.00 0.00 C ATOM 198 CD ARG A 14 5.694 -2.928 7.222 1.00 0.00 C ATOM 199 NE ARG A 14 6.601 -3.889 7.844 1.00 0.00 N ATOM 200 CZ ARG A 14 6.241 -5.108 8.239 1.00 0.00 C ATOM 201 NH1 ARG A 14 4.987 -5.516 8.085 1.00 0.00 N ATOM 202 NH2 ARG A 14 7.134 -5.914 8.801 1.00 0.00 N ATOM 0 H ARG A 14 4.015 1.301 5.537 1.00 0.00 H new ATOM 0 HA ARG A 14 6.538 0.268 5.226 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.251 0.420 7.344 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.219 -0.894 6.814 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.169 -1.412 6.854 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.362 -1.264 8.402 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.710 -3.006 7.685 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.571 -3.176 6.168 1.00 0.00 H new ATOM 0 HE ARG A 14 7.571 -3.608 7.985 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.297 -4.895 7.663 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.714 -6.451 8.389 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.096 -5.599 8.930 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.858 -6.848 9.104 1.00 0.00 H new ATOM 216 N PRO A 15 4.325 -2.024 4.168 1.00 0.00 N ATOM 217 CA PRO A 15 4.236 -3.201 3.296 1.00 0.00 C ATOM 218 C PRO A 15 4.692 -2.905 1.869 1.00 0.00 C ATOM 219 O PRO A 15 5.660 -3.489 1.392 1.00 0.00 O ATOM 220 CB PRO A 15 2.748 -3.579 3.320 1.00 0.00 C ATOM 221 CG PRO A 15 2.043 -2.371 3.833 1.00 0.00 C ATOM 222 CD PRO A 15 3.013 -1.679 4.746 1.00 0.00 C ATOM 0 HA PRO A 15 4.888 -4.003 3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.394 -3.847 2.325 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.571 -4.440 3.964 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.744 -1.717 3.014 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.134 -2.648 4.368 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.851 -0.601 4.763 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.920 -2.031 5.773 1.00 0.00 H new ATOM 230 N CYS A 16 4.019 -1.971 1.202 1.00 0.00 N ATOM 231 CA CYS A 16 4.292 -1.697 -0.205 1.00 0.00 C ATOM 232 C CYS A 16 5.726 -1.212 -0.412 1.00 0.00 C ATOM 233 O CYS A 16 6.374 -1.577 -1.394 1.00 0.00 O ATOM 234 CB CYS A 16 3.299 -0.672 -0.760 1.00 0.00 C ATOM 235 SG CYS A 16 1.547 -1.167 -0.599 1.00 0.00 S ATOM 0 H CYS A 16 3.284 -1.394 1.611 1.00 0.00 H new ATOM 0 HA CYS A 16 4.171 -2.633 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.446 0.277 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.521 -0.500 -1.813 1.00 0.00 H new ATOM 240 N GLN A 17 6.227 -0.418 0.526 1.00 0.00 N ATOM 241 CA GLN A 17 7.568 0.142 0.420 1.00 0.00 C ATOM 242 C GLN A 17 8.614 -0.957 0.540 1.00 0.00 C ATOM 243 O GLN A 17 9.601 -0.968 -0.186 1.00 0.00 O ATOM 244 CB GLN A 17 7.798 1.187 1.512 1.00 0.00 C ATOM 245 CG GLN A 17 9.004 2.076 1.266 1.00 0.00 C ATOM 246 CD GLN A 17 9.320 2.959 2.459 1.00 0.00 C ATOM 247 OE1 GLN A 17 9.029 2.471 3.655 1.00 0.00 O flip ATOM 248 NE2 GLN A 17 9.819 4.072 2.305 1.00 0.00 N flip ATOM 0 H GLN A 17 5.723 -0.147 1.371 1.00 0.00 H new ATOM 0 HA GLN A 17 7.661 0.619 -0.556 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.909 1.812 1.597 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.922 0.678 2.468 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.870 1.455 1.037 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.820 2.701 0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.028 4.412 1.366 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.024 4.656 3.116 1.00 0.00 H new ATOM 257 N LYS A 18 8.378 -1.889 1.449 1.00 0.00 N ATOM 258 CA LYS A 18 9.317 -2.954 1.705 1.00 0.00 C ATOM 259 C LYS A 18 9.285 -3.990 0.578 1.00 0.00 C ATOM 260 O LYS A 18 10.297 -4.625 0.274 1.00 0.00 O ATOM 261 CB LYS A 18 8.973 -3.602 3.045 1.00 0.00 C ATOM 262 CG LYS A 18 9.988 -4.623 3.499 1.00 0.00 C ATOM 263 CD LYS A 18 11.345 -3.981 3.757 1.00 0.00 C ATOM 264 CE LYS A 18 12.302 -4.944 4.442 1.00 0.00 C ATOM 265 NZ LYS A 18 11.790 -5.380 5.768 1.00 0.00 N ATOM 0 H LYS A 18 7.535 -1.924 2.023 1.00 0.00 H new ATOM 0 HA LYS A 18 10.327 -2.546 1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.887 -2.824 3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.997 -4.081 2.968 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.635 -5.110 4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.089 -5.400 2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.776 -3.650 2.812 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.216 -3.094 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.456 -5.816 3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.273 -4.465 4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.578 -5.743 6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.352 -4.572 6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.082 -6.130 5.637 1.00 0.00 H new ATOM 279 N ARG A 19 8.120 -4.142 -0.047 1.00 0.00 N ATOM 280 CA ARG A 19 7.930 -5.138 -1.100 1.00 0.00 C ATOM 281 C ARG A 19 8.418 -4.629 -2.452 1.00 0.00 C ATOM 282 O ARG A 19 9.066 -5.358 -3.198 1.00 0.00 O ATOM 283 CB ARG A 19 6.453 -5.533 -1.211 1.00 0.00 C ATOM 284 CG ARG A 19 5.876 -6.081 0.081 1.00 0.00 C ATOM 285 CD ARG A 19 4.391 -6.386 -0.038 1.00 0.00 C ATOM 286 NE ARG A 19 4.130 -7.573 -0.849 1.00 0.00 N ATOM 287 CZ ARG A 19 4.111 -8.810 -0.356 1.00 0.00 C ATOM 288 NH1 ARG A 19 4.350 -9.020 0.934 1.00 0.00 N ATOM 289 NH2 ARG A 19 3.843 -9.837 -1.148 1.00 0.00 N ATOM 0 H ARG A 19 7.290 -3.586 0.158 1.00 0.00 H new ATOM 0 HA ARG A 19 8.522 -6.011 -0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.874 -4.662 -1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.343 -6.282 -1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.411 -6.989 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.034 -5.359 0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.971 -6.530 0.958 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.881 -5.529 -0.478 1.00 0.00 H new ATOM 0 HE ARG A 19 3.953 -7.448 -1.846 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.549 -8.232 1.551 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.334 -9.969 1.308 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.651 -9.681 -2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.829 -10.784 -0.768 1.00 0.00 H new ATOM 303 N THR A 20 8.098 -3.384 -2.770 1.00 0.00 N ATOM 304 CA THR A 20 8.413 -2.841 -4.082 1.00 0.00 C ATOM 305 C THR A 20 9.696 -2.019 -4.047 1.00 0.00 C ATOM 306 O THR A 20 10.527 -2.100 -4.955 1.00 0.00 O ATOM 307 CB THR A 20 7.252 -1.971 -4.616 1.00 0.00 C ATOM 308 OG1 THR A 20 7.097 -0.798 -3.804 1.00 0.00 O ATOM 309 CG2 THR A 20 5.946 -2.758 -4.618 1.00 0.00 C ATOM 0 H THR A 20 7.624 -2.735 -2.142 1.00 0.00 H new ATOM 0 HA THR A 20 8.559 -3.686 -4.754 1.00 0.00 H new ATOM 0 HB THR A 20 7.492 -1.677 -5.638 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.811 -1.059 -2.904 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.142 -2.127 -4.997 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.051 -3.635 -5.256 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.710 -3.074 -3.602 1.00 0.00 H new ATOM 317 N GLY A 21 9.863 -1.247 -2.985 1.00 0.00 N ATOM 318 CA GLY A 21 11.010 -0.376 -2.873 1.00 0.00 C ATOM 319 C GLY A 21 10.616 1.045 -2.527 1.00 0.00 C ATOM 320 O GLY A 21 11.407 1.791 -1.952 1.00 0.00 O ATOM 0 H GLY A 21 9.219 -1.209 -2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.684 -0.761 -2.108 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.561 -0.380 -3.814 1.00 0.00 H new ATOM 324 N CYS A 22 9.385 1.418 -2.857 1.00 0.00 N ATOM 325 CA CYS A 22 8.924 2.782 -2.637 1.00 0.00 C ATOM 326 C CYS A 22 7.619 2.799 -1.850 1.00 0.00 C ATOM 327 O CYS A 22 6.786 1.904 -1.997 1.00 0.00 O ATOM 328 CB CYS A 22 8.722 3.491 -3.975 1.00 0.00 C ATOM 329 SG CYS A 22 10.182 3.498 -5.062 1.00 0.00 S ATOM 0 H CYS A 22 8.692 0.798 -3.276 1.00 0.00 H new ATOM 0 HA CYS A 22 9.686 3.305 -2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.896 3.014 -4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.424 4.522 -3.783 1.00 0.00 H new ATOM 0 HG CYS A 22 9.898 4.122 -6.167 1.00 0.00 H new ATOM 334 N PRO A 23 7.418 3.834 -1.014 1.00 0.00 N ATOM 335 CA PRO A 23 6.254 3.931 -0.128 1.00 0.00 C ATOM 336 C PRO A 23 4.995 4.418 -0.833 1.00 0.00 C ATOM 337 O PRO A 23 3.958 4.586 -0.199 1.00 0.00 O ATOM 338 CB PRO A 23 6.702 4.957 0.908 1.00 0.00 C ATOM 339 CG PRO A 23 7.633 5.853 0.166 1.00 0.00 C ATOM 340 CD PRO A 23 8.327 4.989 -0.856 1.00 0.00 C ATOM 0 HA PRO A 23 5.980 2.958 0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.854 5.511 1.311 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.199 4.478 1.752 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.089 6.665 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.355 6.310 0.843 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.469 5.519 -1.798 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.314 4.678 -0.513 1.00 0.00 H new ATOM 348 N ASN A 24 5.097 4.660 -2.135 1.00 0.00 N ATOM 349 CA ASN A 24 3.949 5.099 -2.928 1.00 0.00 C ATOM 350 C ASN A 24 2.819 4.082 -2.834 1.00 0.00 C ATOM 351 O ASN A 24 2.855 3.037 -3.488 1.00 0.00 O ATOM 352 CB ASN A 24 4.344 5.303 -4.396 1.00 0.00 C ATOM 353 CG ASN A 24 5.338 6.433 -4.576 1.00 0.00 C ATOM 354 OD1 ASN A 24 5.318 7.420 -3.841 1.00 0.00 O ATOM 355 ND2 ASN A 24 6.223 6.294 -5.546 1.00 0.00 N ATOM 0 H ASN A 24 5.962 4.560 -2.666 1.00 0.00 H new ATOM 0 HA ASN A 24 3.606 6.052 -2.525 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.773 4.380 -4.785 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.450 5.512 -4.984 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.922 7.019 -5.707 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.208 5.461 -6.135 1.00 0.00 H new ATOM 362 N ALA A 25 1.831 4.381 -2.001 1.00 0.00 N ATOM 363 CA ALA A 25 0.695 3.498 -1.792 1.00 0.00 C ATOM 364 C ALA A 25 -0.474 4.269 -1.202 1.00 0.00 C ATOM 365 O ALA A 25 -0.282 5.275 -0.518 1.00 0.00 O ATOM 366 CB ALA A 25 1.075 2.344 -0.874 1.00 0.00 C ATOM 0 H ALA A 25 1.796 5.241 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 25 0.397 3.091 -2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.212 1.694 -0.730 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.887 1.773 -1.324 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.398 2.737 0.090 1.00 0.00 H new ATOM 372 N LYS A 26 -1.680 3.794 -1.464 1.00 0.00 N ATOM 373 CA LYS A 26 -2.883 4.442 -0.970 1.00 0.00 C ATOM 374 C LYS A 26 -3.817 3.419 -0.343 1.00 0.00 C ATOM 375 O LYS A 26 -3.892 2.275 -0.792 1.00 0.00 O ATOM 376 CB LYS A 26 -3.596 5.168 -2.111 1.00 0.00 C ATOM 377 CG LYS A 26 -2.839 6.377 -2.636 1.00 0.00 C ATOM 378 CD LYS A 26 -3.625 7.087 -3.722 1.00 0.00 C ATOM 379 CE LYS A 26 -2.854 8.258 -4.300 1.00 0.00 C ATOM 380 NZ LYS A 26 -3.639 8.963 -5.345 1.00 0.00 N ATOM 0 H LYS A 26 -1.852 2.956 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.598 5.169 -0.209 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.757 4.468 -2.931 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.580 5.488 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.639 7.068 -1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.873 6.062 -3.030 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.865 6.381 -4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.572 7.441 -3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.598 8.956 -3.503 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.916 7.903 -4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.083 9.758 -5.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.862 8.302 -6.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.523 9.323 -4.932 1.00 0.00 H new ATOM 394 N CYS A 27 -4.521 3.838 0.691 1.00 0.00 N ATOM 395 CA CYS A 27 -5.452 2.968 1.390 1.00 0.00 C ATOM 396 C CYS A 27 -6.863 3.220 0.889 1.00 0.00 C ATOM 397 O CYS A 27 -7.504 4.198 1.278 1.00 0.00 O ATOM 398 CB CYS A 27 -5.373 3.214 2.898 1.00 0.00 C ATOM 399 SG CYS A 27 -6.457 2.140 3.900 1.00 0.00 S ATOM 0 H CYS A 27 -4.466 4.784 1.069 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.186 1.929 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.342 3.072 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.630 4.254 3.097 1.00 0.00 H new ATOM 404 N ILE A 28 -7.340 2.354 0.011 1.00 0.00 N ATOM 405 CA ILE A 28 -8.658 2.527 -0.573 1.00 0.00 C ATOM 406 C ILE A 28 -9.435 1.214 -0.537 1.00 0.00 C ATOM 407 O ILE A 28 -8.889 0.148 -0.833 1.00 0.00 O ATOM 408 CB ILE A 28 -8.565 3.058 -2.028 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.953 3.390 -2.578 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.867 2.050 -2.929 1.00 0.00 C ATOM 411 CD1 ILE A 28 -10.649 4.511 -1.837 1.00 0.00 C ATOM 0 H ILE A 28 -6.836 1.528 -0.312 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.191 3.268 0.022 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.974 3.974 -2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.862 3.663 -3.629 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.575 2.496 -2.534 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.814 2.445 -3.944 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.859 1.867 -2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.428 1.115 -2.932 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.627 4.690 -2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.773 4.233 -0.790 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -10.049 5.418 -1.903 1.00 0.00 H new ATOM 423 N ASN A 29 -10.698 1.298 -0.133 1.00 0.00 N ATOM 424 CA ASN A 29 -11.591 0.137 -0.115 1.00 0.00 C ATOM 425 C ASN A 29 -11.036 -0.951 0.799 1.00 0.00 C ATOM 426 O ASN A 29 -11.181 -2.148 0.525 1.00 0.00 O ATOM 427 CB ASN A 29 -11.781 -0.407 -1.536 1.00 0.00 C ATOM 428 CG ASN A 29 -12.323 0.637 -2.493 1.00 0.00 C ATOM 429 OD1 ASN A 29 -13.133 1.483 -2.116 1.00 0.00 O ATOM 430 ND2 ASN A 29 -11.854 0.608 -3.729 1.00 0.00 N ATOM 0 H ASN A 29 -11.132 2.163 0.189 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.560 0.451 0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.826 -0.777 -1.910 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.463 -1.257 -1.507 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.163 1.303 -4.408 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.183 -0.110 -4.003 1.00 0.00 H new ATOM 437 N LYS A 30 -10.393 -0.512 1.884 1.00 0.00 N ATOM 438 CA LYS A 30 -9.763 -1.407 2.854 1.00 0.00 C ATOM 439 C LYS A 30 -8.675 -2.267 2.218 1.00 0.00 C ATOM 440 O LYS A 30 -8.407 -3.373 2.679 1.00 0.00 O ATOM 441 CB LYS A 30 -10.815 -2.287 3.541 1.00 0.00 C ATOM 442 CG LYS A 30 -11.288 -1.733 4.875 1.00 0.00 C ATOM 443 CD LYS A 30 -10.204 -1.863 5.931 1.00 0.00 C ATOM 444 CE LYS A 30 -10.498 -1.008 7.152 1.00 0.00 C ATOM 445 NZ LYS A 30 -11.715 -1.456 7.877 1.00 0.00 N ATOM 0 H LYS A 30 -10.295 0.477 2.114 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.283 -0.782 3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.673 -2.399 2.878 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.400 -3.283 3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.566 -0.685 4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.182 -2.266 5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.113 -2.907 6.232 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.245 -1.570 5.505 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.644 -1.039 7.828 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.623 0.030 6.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.874 -0.842 8.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.537 -1.402 7.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.588 -2.438 8.196 1.00 0.00 H new ATOM 459 N THR A 31 -8.050 -1.754 1.165 1.00 0.00 N ATOM 460 CA THR A 31 -6.974 -2.467 0.490 1.00 0.00 C ATOM 461 C THR A 31 -5.925 -1.490 -0.038 1.00 0.00 C ATOM 462 O THR A 31 -6.249 -0.554 -0.771 1.00 0.00 O ATOM 463 CB THR A 31 -7.512 -3.329 -0.674 1.00 0.00 C ATOM 464 OG1 THR A 31 -8.404 -2.553 -1.488 1.00 0.00 O ATOM 465 CG2 THR A 31 -8.232 -4.566 -0.159 1.00 0.00 C ATOM 0 H THR A 31 -8.271 -0.844 0.760 1.00 0.00 H new ATOM 0 HA THR A 31 -6.512 -3.127 1.224 1.00 0.00 H new ATOM 0 HB THR A 31 -6.661 -3.654 -1.272 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.345 -1.609 -1.230 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.599 -5.151 -1.002 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.542 -5.170 0.429 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.073 -4.264 0.466 1.00 0.00 H new ATOM 473 N CYS A 32 -4.679 -1.695 0.355 1.00 0.00 N ATOM 474 CA CYS A 32 -3.587 -0.840 -0.081 1.00 0.00 C ATOM 475 C CYS A 32 -3.271 -1.035 -1.555 1.00 0.00 C ATOM 476 O CYS A 32 -3.014 -2.153 -2.012 1.00 0.00 O ATOM 477 CB CYS A 32 -2.338 -1.115 0.748 1.00 0.00 C ATOM 478 SG CYS A 32 -2.528 -0.718 2.511 1.00 0.00 S ATOM 0 H CYS A 32 -4.397 -2.451 0.979 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.905 0.192 0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.071 -2.167 0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.509 -0.536 0.342 1.00 0.00 H new ATOM 483 N LYS A 33 -3.296 0.062 -2.293 1.00 0.00 N ATOM 484 CA LYS A 33 -2.904 0.061 -3.691 1.00 0.00 C ATOM 485 C LYS A 33 -1.479 0.571 -3.810 1.00 0.00 C ATOM 486 O LYS A 33 -1.244 1.779 -3.858 1.00 0.00 O ATOM 487 CB LYS A 33 -3.843 0.944 -4.523 1.00 0.00 C ATOM 488 CG LYS A 33 -4.505 0.220 -5.693 1.00 0.00 C ATOM 489 CD LYS A 33 -3.497 -0.431 -6.640 1.00 0.00 C ATOM 490 CE LYS A 33 -2.601 0.585 -7.322 1.00 0.00 C ATOM 491 NZ LYS A 33 -1.638 -0.049 -8.268 1.00 0.00 N ATOM 0 H LYS A 33 -3.587 0.974 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.967 -0.958 -4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.619 1.345 -3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.279 1.794 -4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.178 -0.545 -5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.116 0.928 -6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.882 -1.136 -6.081 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.032 -1.005 -7.397 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.217 1.303 -7.863 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.049 1.144 -6.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.516 0.562 -9.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.721 -0.178 -7.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.005 -0.974 -8.569 1.00 0.00 H new ATOM 505 N CYS A 34 -0.529 -0.348 -3.814 1.00 0.00 N ATOM 506 CA CYS A 34 0.870 0.017 -3.954 1.00 0.00 C ATOM 507 C CYS A 34 1.133 0.510 -5.373 1.00 0.00 C ATOM 508 O CYS A 34 0.705 -0.119 -6.342 1.00 0.00 O ATOM 509 CB CYS A 34 1.771 -1.181 -3.642 1.00 0.00 C ATOM 510 SG CYS A 34 1.169 -2.240 -2.281 1.00 0.00 S ATOM 0 H CYS A 34 -0.700 -1.349 -3.722 1.00 0.00 H new ATOM 0 HA CYS A 34 1.097 0.814 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.873 -1.788 -4.541 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.767 -0.816 -3.390 1.00 0.00 H new ATOM 515 N TYR A 35 1.802 1.645 -5.490 1.00 0.00 N ATOM 516 CA TYR A 35 2.126 2.209 -6.790 1.00 0.00 C ATOM 517 C TYR A 35 3.603 2.020 -7.104 1.00 0.00 C ATOM 518 O TYR A 35 4.007 2.030 -8.265 1.00 0.00 O ATOM 519 CB TYR A 35 1.739 3.692 -6.840 1.00 0.00 C ATOM 520 CG TYR A 35 0.254 3.919 -6.674 1.00 0.00 C ATOM 521 CD1 TYR A 35 -0.642 3.445 -7.619 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.252 4.588 -5.568 1.00 0.00 C ATOM 523 CE1 TYR A 35 -2.001 3.632 -7.473 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.614 4.777 -5.413 1.00 0.00 C ATOM 525 CZ TYR A 35 -2.483 4.297 -6.370 1.00 0.00 C ATOM 526 OH TYR A 35 -3.839 4.474 -6.223 1.00 0.00 O ATOM 0 H TYR A 35 2.132 2.196 -4.698 1.00 0.00 H new ATOM 0 HA TYR A 35 1.551 1.681 -7.551 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.273 4.228 -6.056 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.062 4.115 -7.792 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.269 2.919 -8.486 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.427 4.966 -4.818 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.683 3.258 -8.222 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.995 5.298 -4.547 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.111 4.189 -5.326 1.00 0.00 H new